Header list of 1uub.pdb file
Complete list - r 25 2 Bytes
HEADER INHIBITOR 17-DEC-03 1UUB TITLE SOLUTION STRUCTURE OF A TRUNCATED BOVINE PANCREATIC TRYPSIN TITLE 2 INHIBITOR MUTANT, 3-58 BPTI (K15R, R17A, R42S) COMPND MOL_ID: 1; COMPND 2 MOLECULE: BOVINE PANCREATIC TRYPSIN INHIBITOR; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: PANCREATIC TRYPSIN INHIBITOR, RESIDUES 38-93; COMPND 5 SYNONYM: BASIC PROTEASE INHIBITOR, BPI, BPTI, APROTININ; COMPND 6 ENGINEERED: YES; COMPND 7 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; SOURCE 3 ORGANISM_TAXID: 9913; SOURCE 4 EXPRESSION_SYSTEM: SACCHAROMYCES CEREVISIAE; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 4932; SOURCE 6 OTHER_DETAILS: SYNTHETIC GENE KEYWDS INHIBITOR, SERINE PROTEASE INHIBITOR, SIGNAL, KEYWDS 2 PHARMACEUTICAL, 3D-STRUCT EXPDTA SOLUTION NMR NUMMDL 19 AUTHOR W.ZHANG,C.B.NIELSEN,P.E.HANSEN REVDAT 2 24-FEB-09 1UUB 1 VERSN REVDAT 1 29-JAN-04 1UUB 0 JRNL AUTH W.ZHANG,C.B.NIELSEN,P.E.HANSEN JRNL TITL NMR SOLUTION STRUCTURES OF MODIFIED AND TRUNCATED JRNL TITL 2 BOVINE PANCREATIC TRYPSIN INHIBITOR PROTEINS (3-58 JRNL TITL 3 BPTI'S) JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 1.0 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1UUB COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 17-DEC-03. REMARK 100 THE PDBE ID CODE IS EBI-13895. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303 REMARK 210 PH : 4.6 REMARK 210 IONIC STRENGTH : 0 REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : COSY, NOESY, TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 REMARK 210 SPECTROMETER MODEL : INOVA 600 REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : MNMR, PRONTO REMARK 210 METHOD USED : DISTANCE GEOMETRY REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 19 REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION REMARK 210 & LOWEST ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING PROTON 2D NMR REMARK 210 SPECTROSCOPY ON UNLABELED 3-58 BPTI MUTANT REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 400 REMARK 400 COMPOUND REMARK 400 FUNCTION: INHIBITS TRYPSIN, KALLIKREIN, CHYMOTRYPSIN, AND PLASMIN. REMARK 400 REMARK 400 ENGINEERED MUTATION IN CHAIN A, LYS 50 TO ARG REMARK 400 ENGINEERED MUTATION IN CHAIN A, ARG 52 TO ALA REMARK 400 ENGINEERED MUTATION IN CHAIN A, ARG 77 TO SER REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 HE2 PHE A 2 - HB3 SER A 40 1.55 REMARK 500 HG21 THR A 9 - HB2 PHE A 31 1.56 REMARK 500 HA3 GLY A 10 - HA2 GLY A 34 1.50 REMARK 500 HB3 PHE A 20 - HD1 PHE A 31 1.46 REMARK 500 HA ALA A 23 - HG LEU A 27 1.38 REMARK 500 HZ PHE A 31 - HB3 ASN A 41 1.51 REMARK 500 O LYS A 39 - H ASN A 41 1.52 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 1 CYS A 3 -21.83 -141.49 REMARK 500 1 LEU A 4 -53.27 -150.12 REMARK 500 1 PRO A 6 105.83 -58.60 REMARK 500 1 ARG A 13 -156.18 -81.15 REMARK 500 1 ALA A 14 -82.50 -80.75 REMARK 500 1 ALA A 15 116.78 -172.81 REMARK 500 1 ARG A 18 -152.08 179.61 REMARK 500 1 ASN A 22 59.00 -107.90 REMARK 500 1 ALA A 23 17.70 -47.74 REMARK 500 1 LEU A 27 -123.18 67.87 REMARK 500 1 CYS A 28 116.95 -32.01 REMARK 500 1 GLN A 29 -145.69 -128.27 REMARK 500 1 PHE A 31 -17.92 170.66 REMARK 500 1 VAL A 32 -76.35 32.57 REMARK 500 1 CYS A 36 -159.60 84.94 REMARK 500 1 ARG A 37 41.78 -75.39 REMARK 500 1 ALA A 38 18.90 50.18 REMARK 500 1 LYS A 39 29.60 44.38 REMARK 500 1 SER A 40 -54.22 54.21 REMARK 500 1 ASN A 42 84.24 -172.09 REMARK 500 1 LYS A 44 -7.93 -148.25 REMARK 500 1 SER A 45 -168.19 -160.08 REMARK 500 2 CYS A 3 -47.83 -164.28 REMARK 500 2 LEU A 4 -30.01 -147.60 REMARK 500 2 PRO A 7 82.72 -67.00 REMARK 500 2 ARG A 13 -79.18 -127.04 REMARK 500 2 ALA A 14 -124.91 -152.46 REMARK 500 2 ARG A 18 -152.83 179.66 REMARK 500 2 ASN A 22 66.25 -102.39 REMARK 500 2 ALA A 23 42.55 -61.96 REMARK 500 2 LYS A 24 -31.20 -151.21 REMARK 500 2 LEU A 27 -27.58 74.00 REMARK 500 2 GLN A 29 -150.02 -129.54 REMARK 500 2 PHE A 31 -15.28 154.83 REMARK 500 2 VAL A 32 -74.07 33.92 REMARK 500 2 CYS A 36 -154.31 71.70 REMARK 500 2 ARG A 37 27.89 -71.70 REMARK 500 2 ALA A 38 13.20 52.10 REMARK 500 2 LYS A 39 28.00 46.42 REMARK 500 2 SER A 40 -52.78 60.37 REMARK 500 2 ASN A 42 85.50 -169.39 REMARK 500 2 LYS A 44 24.84 -163.27 REMARK 500 3 LEU A 4 -52.48 -153.07 REMARK 500 3 PRO A 6 105.12 -54.11 REMARK 500 3 ARG A 13 -148.57 -100.29 REMARK 500 3 ALA A 14 -83.93 -80.00 REMARK 500 3 ALA A 15 112.15 -174.71 REMARK 500 3 ARG A 18 -143.60 -169.66 REMARK 500 3 ASN A 22 71.84 -113.64 REMARK 500 3 ALA A 23 39.88 -59.69 REMARK 500 3 LYS A 24 -48.31 -133.83 REMARK 500 3 LEU A 27 -12.38 75.09 REMARK 500 3 GLN A 29 -143.42 -132.36 REMARK 500 3 PHE A 31 -26.71 -179.57 REMARK 500 3 VAL A 32 -89.88 40.56 REMARK 500 3 CYS A 36 -147.14 -89.15 REMARK 500 3 ARG A 37 35.06 -77.74 REMARK 500 3 ALA A 38 16.83 51.14 REMARK 500 3 SER A 40 -54.12 54.83 REMARK 500 3 ASN A 42 93.88 175.54 REMARK 500 3 LYS A 44 -3.88 -147.38 REMARK 500 4 LEU A 4 -51.07 -158.41 REMARK 500 4 GLU A 5 156.38 -49.79 REMARK 500 4 PRO A 6 98.82 -43.39 REMARK 500 4 PRO A 11 25.67 -70.46 REMARK 500 4 ARG A 13 -130.15 -64.24 REMARK 500 4 ALA A 14 -120.60 -64.37 REMARK 500 4 ARG A 18 -149.07 -173.84 REMARK 500 4 ASN A 22 71.98 -108.05 REMARK 500 4 ALA A 23 32.61 -58.52 REMARK 500 4 LEU A 27 -11.42 74.33 REMARK 500 4 GLN A 29 -141.03 -127.70 REMARK 500 4 PHE A 31 -18.08 178.26 REMARK 500 4 VAL A 32 -103.37 19.26 REMARK 500 4 CYS A 36 -153.95 -138.26 REMARK 500 4 ALA A 38 18.92 50.36 REMARK 500 4 LYS A 39 34.62 36.17 REMARK 500 4 SER A 40 -54.35 59.23 REMARK 500 4 ASN A 42 146.78 171.89 REMARK 500 4 PHE A 43 -59.42 97.15 REMARK 500 4 LYS A 44 41.60 28.62 REMARK 500 4 ALA A 46 -69.00 -163.32 REMARK 500 5 CYS A 3 -24.11 -141.80 REMARK 500 5 LEU A 4 -52.12 -153.86 REMARK 500 5 PRO A 6 102.68 -53.29 REMARK 500 5 ARG A 13 -151.91 45.34 REMARK 500 5 ALA A 14 -111.65 -84.54 REMARK 500 5 ARG A 18 -149.28 -171.85 REMARK 500 5 ASN A 22 73.11 -112.66 REMARK 500 5 ALA A 23 41.82 -59.97 REMARK 500 5 LYS A 24 -46.89 -138.94 REMARK 500 5 LEU A 27 -5.98 72.90 REMARK 500 5 GLN A 29 -144.62 -134.30 REMARK 500 5 PHE A 31 -20.55 178.85 REMARK 500 5 VAL A 32 -92.37 33.65 REMARK 500 5 CYS A 36 -137.99 -90.14 REMARK 500 5 ALA A 38 13.78 56.04 REMARK 500 5 SER A 40 -54.31 52.49 REMARK 500 5 ASN A 42 90.01 176.88 REMARK 500 6 CYS A 3 -48.39 -169.90 REMARK 500 6 LEU A 4 -28.07 -146.29 REMARK 500 6 PRO A 7 90.03 -65.59 REMARK 500 6 CYS A 12 147.20 62.22 REMARK 500 6 ARG A 13 -150.27 29.99 REMARK 500 6 ALA A 14 -85.30 -104.63 REMARK 500 6 ALA A 15 123.74 -172.50 REMARK 500 6 ARG A 18 -145.95 179.53 REMARK 500 6 ASN A 22 67.25 -105.63 REMARK 500 6 ALA A 23 32.09 -58.69 REMARK 500 6 LEU A 27 -17.81 75.55 REMARK 500 6 GLN A 29 -150.20 -132.59 REMARK 500 6 PHE A 31 -12.36 160.13 REMARK 500 6 VAL A 32 -73.71 36.09 REMARK 500 6 CYS A 36 -163.18 72.23 REMARK 500 6 ARG A 37 31.23 -78.24 REMARK 500 6 ALA A 38 16.15 53.87 REMARK 500 6 LYS A 39 25.86 45.76 REMARK 500 6 SER A 40 -54.57 61.08 REMARK 500 6 ASN A 42 90.85 -169.05 REMARK 500 6 LYS A 44 34.84 -168.50 REMARK 500 7 PHE A 2 28.77 36.05 REMARK 500 7 CYS A 3 -32.78 -141.46 REMARK 500 7 LEU A 4 -42.60 -160.28 REMARK 500 7 PRO A 6 98.10 -42.68 REMARK 500 7 PRO A 11 40.19 -73.85 REMARK 500 7 CYS A 12 -51.00 -134.17 REMARK 500 7 ARG A 13 -153.82 -129.54 REMARK 500 7 ALA A 14 -124.45 -64.35 REMARK 500 7 ARG A 18 -150.53 177.11 REMARK 500 7 ASN A 22 61.95 -117.54 REMARK 500 7 ALA A 23 28.96 -52.80 REMARK 500 7 LYS A 24 -48.45 -131.33 REMARK 500 7 LEU A 27 -118.23 69.03 REMARK 500 7 GLN A 29 -149.56 -124.83 REMARK 500 7 PHE A 31 -18.48 169.97 REMARK 500 7 VAL A 32 -77.09 31.92 REMARK 500 7 CYS A 36 -168.78 85.90 REMARK 500 7 ARG A 37 29.43 -71.82 REMARK 500 7 LYS A 39 36.45 33.88 REMARK 500 7 SER A 40 9.28 57.77 REMARK 500 7 ASN A 42 87.25 171.09 REMARK 500 7 LYS A 44 16.13 -149.36 REMARK 500 8 CYS A 3 -25.26 -144.50 REMARK 500 8 LEU A 4 -49.64 -150.58 REMARK 500 8 PRO A 6 102.32 -49.55 REMARK 500 8 ALA A 14 -113.16 -74.33 REMARK 500 8 ARG A 18 -141.11 -167.77 REMARK 500 8 ASN A 22 69.43 -110.99 REMARK 500 8 ALA A 23 37.19 -58.46 REMARK 500 8 LYS A 24 -45.40 -132.63 REMARK 500 8 LEU A 27 -7.47 73.13 REMARK 500 8 GLN A 29 -144.07 -133.65 REMARK 500 8 PHE A 31 -11.58 177.09 REMARK 500 8 VAL A 32 -91.91 25.53 REMARK 500 8 CYS A 36 -167.50 86.67 REMARK 500 8 ARG A 37 28.93 -73.35 REMARK 500 8 ALA A 38 25.25 49.68 REMARK 500 8 LYS A 39 35.80 34.88 REMARK 500 8 SER A 40 -55.77 59.64 REMARK 500 8 ASN A 42 105.48 173.54 REMARK 500 9 PHE A 2 36.52 35.94 REMARK 500 9 CYS A 3 -34.07 -150.63 REMARK 500 9 LEU A 4 -43.42 -157.59 REMARK 500 9 PRO A 6 107.74 -56.00 REMARK 500 9 CYS A 12 -50.56 68.45 REMARK 500 9 ARG A 13 -150.67 -143.81 REMARK 500 9 ALA A 14 -80.49 -84.94 REMARK 500 9 ALA A 15 103.53 -173.27 REMARK 500 9 ARG A 18 -146.07 -173.35 REMARK 500 9 ASN A 22 73.13 -118.76 REMARK 500 9 ALA A 23 34.82 -60.07 REMARK 500 9 LEU A 27 -10.21 74.87 REMARK 500 9 GLN A 29 -144.49 -136.97 REMARK 500 9 PHE A 31 -19.90 179.41 REMARK 500 9 VAL A 32 -86.22 41.74 REMARK 500 9 CYS A 36 -128.99 -159.06 REMARK 500 9 ALA A 38 22.81 46.99 REMARK 500 9 SER A 40 -29.44 64.85 REMARK 500 9 ASN A 41 -135.79 -73.59 REMARK 500 9 ASN A 42 91.65 74.31 REMARK 500 9 LYS A 44 24.04 -162.10 REMARK 500 10 LEU A 4 -51.23 -151.15 REMARK 500 10 PRO A 6 104.31 -52.51 REMARK 500 10 TYR A 8 -179.81 -68.79 REMARK 500 10 ARG A 13 -46.50 -145.57 REMARK 500 10 ALA A 14 104.46 54.32 REMARK 500 10 ALA A 15 12.74 -173.55 REMARK 500 10 ARG A 18 -139.77 -169.15 REMARK 500 10 ASN A 22 63.08 -112.66 REMARK 500 10 ALA A 23 37.54 -56.32 REMARK 500 10 LYS A 24 -51.42 -134.02 REMARK 500 10 LEU A 27 -117.87 69.64 REMARK 500 10 CYS A 28 114.51 -39.22 REMARK 500 10 GLN A 29 -142.34 -123.00 REMARK 500 10 PHE A 31 -26.82 -177.05 REMARK 500 10 VAL A 32 -110.39 20.58 REMARK 500 10 CYS A 36 -141.96 -117.95 REMARK 500 10 ALA A 38 22.07 49.23 REMARK 500 10 LYS A 39 35.93 34.43 REMARK 500 10 SER A 40 -53.67 60.44 REMARK 500 10 ASN A 42 108.83 166.67 REMARK 500 11 LEU A 4 -49.20 -158.53 REMARK 500 11 PRO A 6 103.65 -51.27 REMARK 500 11 ALA A 14 -76.04 -131.77 REMARK 500 11 ALA A 15 29.06 -164.42 REMARK 500 11 ILE A 17 -51.80 -124.10 REMARK 500 11 ARG A 18 -162.72 35.62 REMARK 500 11 ASN A 22 64.21 -107.19 REMARK 500 11 ALA A 23 27.86 -55.46 REMARK 500 11 LEU A 27 -13.69 74.55 REMARK 500 11 GLN A 29 -145.20 -132.74 REMARK 500 11 PHE A 31 -34.44 -179.72 REMARK 500 11 VAL A 32 -110.83 18.28 REMARK 500 11 CYS A 36 -151.23 -129.23 REMARK 500 11 SER A 40 -55.27 53.39 REMARK 500 11 ASN A 42 95.98 -179.65 REMARK 500 12 LEU A 4 -55.92 -151.80 REMARK 500 12 PRO A 6 99.22 -47.65 REMARK 500 12 ARG A 13 -151.60 -83.96 REMARK 500 12 ALA A 14 -95.30 -80.02 REMARK 500 12 ALA A 15 118.76 -165.04 REMARK 500 12 ARG A 18 -154.55 -177.05 REMARK 500 12 ALA A 23 23.21 -74.63 REMARK 500 12 GLN A 29 -148.25 -96.26 REMARK 500 12 PHE A 31 -22.51 176.95 REMARK 500 12 VAL A 32 -86.40 38.59 REMARK 500 12 CYS A 36 -162.72 84.78 REMARK 500 12 ARG A 37 34.73 -76.00 REMARK 500 12 ALA A 38 19.59 54.41 REMARK 500 12 LYS A 39 25.59 46.01 REMARK 500 12 SER A 40 -53.25 56.80 REMARK 500 12 ASN A 42 97.40 173.29 REMARK 500 12 LYS A 44 15.72 -140.84 REMARK 500 13 PHE A 2 30.05 35.72 REMARK 500 13 CYS A 3 -34.46 -142.68 REMARK 500 13 LEU A 4 -42.84 -156.18 REMARK 500 13 PRO A 6 102.90 -51.12 REMARK 500 13 PRO A 7 147.50 -39.90 REMARK 500 13 ARG A 13 -176.63 49.05 REMARK 500 13 ALA A 14 -78.44 -75.14 REMARK 500 13 ALA A 15 110.37 -174.38 REMARK 500 13 ARG A 18 -146.57 177.41 REMARK 500 13 ASN A 22 62.06 -114.43 REMARK 500 13 ALA A 23 45.72 -61.93 REMARK 500 13 LYS A 24 -39.53 -142.03 REMARK 500 13 LEU A 27 -122.21 71.29 REMARK 500 13 CYS A 28 116.36 -36.54 REMARK 500 13 GLN A 29 -150.34 -130.78 REMARK 500 13 PHE A 31 -15.87 171.06 REMARK 500 13 VAL A 32 -74.58 34.03 REMARK 500 13 CYS A 36 -150.78 -76.96 REMARK 500 13 LYS A 39 39.84 27.64 REMARK 500 13 SER A 40 -0.73 64.12 REMARK 500 13 ASN A 42 79.17 166.58 REMARK 500 13 LYS A 44 -2.14 -142.55 REMARK 500 13 SER A 45 -162.65 -165.97 REMARK 500 14 PHE A 2 38.82 29.13 REMARK 500 14 CYS A 3 -48.82 -160.86 REMARK 500 14 LEU A 4 -47.88 -160.43 REMARK 500 14 CYS A 12 143.13 62.82 REMARK 500 14 ARG A 13 -159.20 36.29 REMARK 500 14 ALA A 14 -81.13 -98.18 REMARK 500 14 ALA A 15 116.56 -173.13 REMARK 500 14 ARG A 18 -143.98 -179.03 REMARK 500 14 ASN A 22 63.09 -119.73 REMARK 500 14 ALA A 23 26.65 -55.15 REMARK 500 14 LEU A 27 -115.86 70.86 REMARK 500 14 GLN A 29 -153.44 -125.52 REMARK 500 14 PHE A 31 -13.50 161.91 REMARK 500 14 VAL A 32 -76.97 34.99 REMARK 500 14 CYS A 36 -165.50 73.97 REMARK 500 14 ARG A 37 29.44 -77.30 REMARK 500 14 LYS A 39 31.04 31.63 REMARK 500 14 SER A 40 -27.79 63.27 REMARK 500 14 LYS A 44 7.40 -164.47 REMARK 500 15 PHE A 2 -21.05 -143.99 REMARK 500 15 LEU A 4 -28.76 -144.70 REMARK 500 15 CYS A 12 -78.82 -129.15 REMARK 500 15 ARG A 13 -166.32 -165.18 REMARK 500 15 ALA A 14 113.88 -169.34 REMARK 500 15 ALA A 15 -2.30 -153.34 REMARK 500 15 ARG A 18 -154.13 -171.23 REMARK 500 15 ASN A 22 66.77 -106.24 REMARK 500 15 ALA A 23 33.31 -57.67 REMARK 500 15 LEU A 27 -16.06 74.25 REMARK 500 15 GLN A 29 -152.15 -138.14 REMARK 500 15 PHE A 31 -20.93 168.97 REMARK 500 15 VAL A 32 -85.88 42.03 REMARK 500 15 CYS A 36 -84.80 -151.92 REMARK 500 15 ALA A 38 12.18 50.38 REMARK 500 15 LYS A 39 24.62 44.93 REMARK 500 15 SER A 40 -52.18 59.45 REMARK 500 15 LYS A 44 12.76 -144.80 REMARK 500 16 PHE A 2 33.86 34.36 REMARK 500 16 CYS A 3 -30.84 -148.91 REMARK 500 16 LEU A 4 -42.79 -159.23 REMARK 500 16 PRO A 6 104.42 -50.75 REMARK 500 16 ALA A 14 -102.85 -70.48 REMARK 500 16 ARG A 18 -149.08 -178.82 REMARK 500 16 ASN A 22 57.73 -116.92 REMARK 500 16 ALA A 23 30.53 -57.40 REMARK 500 16 LEU A 27 -123.55 72.40 REMARK 500 16 CYS A 28 116.05 -39.81 REMARK 500 16 GLN A 29 -148.84 -126.63 REMARK 500 16 PHE A 31 -16.54 173.97 REMARK 500 16 VAL A 32 -74.67 32.50 REMARK 500 16 CYS A 36 -162.06 83.63 REMARK 500 16 ARG A 37 38.65 -76.55 REMARK 500 16 SER A 40 0.26 55.74 REMARK 500 16 ASN A 42 88.08 170.33 REMARK 500 17 PHE A 2 -38.68 -133.01 REMARK 500 17 LEU A 4 -49.00 -158.75 REMARK 500 17 PRO A 6 104.51 -51.16 REMARK 500 17 CYS A 12 -144.22 64.81 REMARK 500 17 ARG A 13 174.67 -58.12 REMARK 500 17 ALA A 14 -107.38 -59.72 REMARK 500 17 ARG A 18 -138.10 -170.83 REMARK 500 17 ASN A 22 52.60 -111.25 REMARK 500 17 ALA A 23 20.61 -48.84 REMARK 500 17 LYS A 24 -42.12 -131.27 REMARK 500 17 LEU A 27 -128.41 68.11 REMARK 500 17 GLN A 29 -143.70 -113.20 REMARK 500 17 PHE A 31 -16.72 176.68 REMARK 500 17 VAL A 32 -85.59 38.04 REMARK 500 17 CYS A 36 -166.92 76.10 REMARK 500 17 ARG A 37 36.43 -76.53 REMARK 500 17 ALA A 38 20.81 49.24 REMARK 500 17 LYS A 39 32.22 37.43 REMARK 500 17 SER A 40 -53.52 60.48 REMARK 500 17 ASN A 42 119.59 171.82 REMARK 500 17 SER A 45 -158.72 -162.06 REMARK 500 18 CYS A 3 -17.01 -143.24 REMARK 500 18 LEU A 4 -55.86 -149.87 REMARK 500 18 PRO A 6 101.22 -51.01 REMARK 500 18 ARG A 13 -104.63 -92.36 REMARK 500 18 ALA A 14 -73.90 -137.07 REMARK 500 18 ALA A 15 100.21 -176.96 REMARK 500 18 ARG A 18 -143.95 -170.03 REMARK 500 18 ALA A 23 21.37 -73.40 REMARK 500 18 GLN A 29 -147.52 -93.68 REMARK 500 18 PHE A 31 -24.41 176.47 REMARK 500 18 VAL A 32 -86.86 40.95 REMARK 500 18 CYS A 36 -160.89 75.97 REMARK 500 18 ARG A 37 46.06 -78.01 REMARK 500 18 ALA A 38 26.57 42.26 REMARK 500 18 LYS A 39 26.99 42.73 REMARK 500 18 SER A 40 -56.47 60.39 REMARK 500 18 ASN A 42 103.66 168.00 REMARK 500 19 PHE A 2 32.35 36.60 REMARK 500 19 CYS A 3 -27.82 -151.44 REMARK 500 19 LEU A 4 -42.40 -153.22 REMARK 500 19 PRO A 6 107.15 -58.16 REMARK 500 19 PRO A 7 142.70 -39.37 REMARK 500 19 ARG A 13 -165.56 45.21 REMARK 500 19 ALA A 14 -76.98 -86.71 REMARK 500 19 ALA A 15 112.70 -177.27 REMARK 500 19 ARG A 18 -142.70 175.60 REMARK 500 19 ALA A 23 15.87 -50.51 REMARK 500 19 LEU A 27 -123.03 70.64 REMARK 500 19 GLN A 29 -147.16 -122.14 REMARK 500 19 PHE A 31 -13.96 169.09 REMARK 500 19 VAL A 32 -72.67 36.19 REMARK 500 19 CYS A 36 -151.61 -67.57 REMARK 500 19 ARG A 37 33.79 -76.53 REMARK 500 19 ALA A 38 18.25 50.37 REMARK 500 19 SER A 40 2.13 56.54 REMARK 500 19 ASN A 42 71.26 174.43 REMARK 500 19 SER A 45 -168.53 -162.76 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CHIRAL CENTERS REMARK 500 REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) REMARK 500 REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS REMARK 500 7 VAL A 32 24.5 L L OUTSIDE RANGE REMARK 500 11 VAL A 32 24.3 L L OUTSIDE RANGE REMARK 500 13 VAL A 32 24.7 L L OUTSIDE RANGE REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1AAL RELATED DB: PDB REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI, REMARK 900 BASIC) MUTANT WITH CYS 30 REPLACED BY VAL REMARK 900 AND CYS 51 REPLACED BY ALA (C30V,C51A) REMARK 900 RELATED ID: 1B0C RELATED DB: PDB REMARK 900 EVIDENCE OF A COMMON DECAMER IN THREE REMARK 900 CRYSTAL STRUCTURES OF BPTI, CRYSTALLIZED FROM REMARK 900 THIOCYANATE, CHLORIDE OR SULFATE REMARK 900 RELATED ID: 1BHC RELATED DB: PDB REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR CRYSTALLIZED REMARK 900 FROM THIOCYANATE REMARK 900 RELATED ID: 1BPI RELATED DB: PDB REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI) ( REMARK 900 CRYSTAL FORM II) REMARK 900 RELATED ID: 1BPT RELATED DB: PDB REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI) REMARK 900 MUTANT (TYR 23 REPLACED BY ALA) (Y23A) REMARK 900 RELATED ID: 1BTH RELATED DB: PDB REMARK 900 STRUCTURE OF THROMBIN COMPLEXED WITH BOVINE REMARK 900 PANCREATIC TRYPSIN INHIBITOR REMARK 900 RELATED ID: 1BTI RELATED DB: PDB REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI) REMARK 900 MUTANT WITH PHE 22 REPLACED BY ALA (F22A) REMARK 900 RELATED ID: 1BZ5 RELATED DB: PDB REMARK 900 EVIDENCE OF A COMMON DECAMER IN THREE REMARK 900 CRYSTAL STRUCTURES OF BPTI, CRYSTALLIZE FROM REMARK 900 THIOCYANATE, CHLORIDE OR SULFATE REMARK 900 RELATED ID: 1BZX RELATED DB: PDB REMARK 900 THE CRYSTAL STRUCTURE OF ANIONIC SALMON REMARK 900 TRYPSIN IN COMPLEX WITH BOVINE PANCREATIC REMARK 900 TRYPSIN INHIBITOR REMARK 900 RELATED ID: 1CBW RELATED DB: PDB REMARK 900 BOVINE CHYMOTRYPSIN COMPLEXED TO BPTI REMARK 900 RELATED ID: 1CO7 RELATED DB: PDB REMARK 900 R117H MUTANT RAT ANIONIC TRYPSIN COMPLEXED REMARK 900 WITH BOVINEPANCREATIC TRYPSIN INHIBITOR (BPTI) REMARK 900 RELATED ID: 1D0D RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF TICK ANTICOAGULANT REMARK 900 PROTEIN COMPLEXEDWITH BOVINE PANCREATIC TRYPSIN REMARK 900 INHIBITOR REMARK 900 RELATED ID: 1EAW RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF THE MTSP1 (MATRIPTASE)- REMARK 900 BPTI (APROTININ) COMPLEX REMARK 900 RELATED ID: 1EJM RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF THE BPTI ALA16LEU REMARK 900 MUTANT IN COMPLEX WITH BOVINE TRYPSIN REMARK 900 RELATED ID: 1F5R RELATED DB: PDB REMARK 900 RAT TRYPSINOGEN MUTANT COMPLEXED WITH BOVINE REMARK 900 PANCREATICTRYPSIN INHIBITOR REMARK 900 RELATED ID: 1F7Z RELATED DB: PDB REMARK 900 RAT TRYPSINOGEN K15A COMPLEXED WITH BOVINE REMARK 900 PANCREATICTRYPSIN INHIBITOR REMARK 900 RELATED ID: 1FAN RELATED DB: PDB REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI) REMARK 900 MUTANT WITH PHE 45 REPLACED BY ALA (F45A) REMARK 900 RELATED ID: 1FY8 RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF THE DELTAILE16VAL17 RAT REMARK 900 ANIONICTRYPSINOGEN-BPTI COMPLEX REMARK 900 RELATED ID: 1G6X RELATED DB: PDB REMARK 900 ULTRA HIGH RESOLUTION STRUCTURE OF BOVINE REMARK 900 PANCREATICTRYPSIN INHIBITOR (BPTI) MUTANT WITH REMARK 900 ALTERED BINDING LOOPSEQUENCE REMARK 900 RELATED ID: 1JV8 RELATED DB: PDB REMARK 900 NMR STRUCTURE OF BPTI MUTANT G37A REMARK 900 RELATED ID: 1JV9 RELATED DB: PDB REMARK 900 NMR STRUCTURE OF BPTI MUTANT G37A REMARK 900 RELATED ID: 1K09 RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF BETACORE, A DESIGNED REMARK 900 WATER SOLUBLEFOUR-STRANDED ANTIPARALLEL B- REMARK 900 SHEET PROTEIN REMARK 900 RELATED ID: 1K6U RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF CYCLIC BOVINE PANCREATIC REMARK 900 TRYPSININHIBITOR REMARK 900 RELATED ID: 1LD5 RELATED DB: PDB REMARK 900 STRUCTURE OF BPTI MUTANT A16V REMARK 900 RELATED ID: 1LD6 RELATED DB: PDB REMARK 900 STRUCTURE OF BPTI_8A MUTANT REMARK 900 RELATED ID: 1MTN RELATED DB: PDB REMARK 900 BOVINE ALPHA-CHYMOTRYPSIN:BPTI CRYSTALLIZATION REMARK 900 RELATED ID: 1NAG RELATED DB: PDB REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI) REMARK 900 MUTANT WITH ASN 43 REPLACED BY GLY (N43G) REMARK 900 RELATED ID: 1OA5 RELATED DB: PDB REMARK 900 THE SOLUTION STRUCTURE OF BOVINE PANCREATIC REMARK 900 TRYPSIN INHIBITOR AT HIGH PRESSURE REMARK 900 RELATED ID: 1OA6 RELATED DB: PDB REMARK 900 THE SOLUTION STRUCTURE OF BOVINE PANCREATIC REMARK 900 TRYPSIN INHIBITOR AT HIGH PRESSURE REMARK 900 RELATED ID: 1PIT RELATED DB: PDB REMARK 900 TRYPSIN INHIBITOR (NMR, 20 STRUCTURES) REMARK 900 RELATED ID: 1QLQ RELATED DB: PDB REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI) REMARK 900 MUTANT WITH ALTERED BINDING LOOP SEQUENCE REMARK 900 RELATED ID: 1TPA RELATED DB: PDB REMARK 900 ANHYDRO-TRYPSIN COMPLEX WITH PANCREATIC REMARK 900 TRYPSIN INHIBITOR REMARK 900 RELATED ID: 1UUA RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF A TRUNCATED BOVINE REMARK 900 PANCREATIC TRYPSIN INHIBITOR, 3-58 BPTI REMARK 900 RELATED ID: 2HEX RELATED DB: PDB REMARK 900 DECAMERS OBSERVED IN THE CRYSTALS OF BOVINE REMARK 900 PANCREATIC TRYPSIN INHIBITOR REMARK 900 RELATED ID: 2KAI RELATED DB: PDB REMARK 900 KALLIKREIN A COMPLEX WITH BOVINE PANCREATIC REMARK 900 TRYPSIN INHIBITOR REMARK 900 RELATED ID: 2PTC RELATED DB: PDB REMARK 900 BETA-TRYPSIN COMPLEX WITH PANCREATIC TRYPSIN REMARK 900 INHIBITOR REMARK 900 RELATED ID: 2TGP RELATED DB: PDB REMARK 900 TRYPSINOGEN COMPLEX WITH PANCREATIC TRYPSIN REMARK 900 INHIBITOR REMARK 900 RELATED ID: 2TPI RELATED DB: PDB REMARK 900 TRYPSINOGEN - PANCREATIC TRYPSIN INHIBITOR - ILE REMARK 900 -VAL COMPLEX (2.4 M MAGNESIUM SULFATE) REMARK 900 RELATED ID: 3BTD RELATED DB: PDB REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES REMARK 900 BETWEEN THE BOVINE BETA-TRYPSIN AND TEN P1 REMARK 900 VARIANTS OF BPTI. REMARK 900 RELATED ID: 3BTE RELATED DB: PDB REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES REMARK 900 BETWEEN BOVINE BETA- TRYPSIN AND TEN P1 REMARK 900 VARIANTS OF BPTI. REMARK 900 RELATED ID: 3BTF RELATED DB: PDB REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES REMARK 900 BETWEEN BOVINE BETA- TRYPSIN AND TEN P1 REMARK 900 VARIANTS OF BPTI. REMARK 900 RELATED ID: 3BTG RELATED DB: PDB REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES REMARK 900 BETWEEN BOVINE BETA- TRYPSIN AND TEN P1 REMARK 900 VARIANTS OF BPTI REMARK 900 RELATED ID: 3BTH RELATED DB: PDB REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES REMARK 900 BETWEEN BOVINE BETA- TRYPSIN AND TEN P1 REMARK 900 VARIANTS OF BPTI REMARK 900 RELATED ID: 3BTK RELATED DB: PDB REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES REMARK 900 BETWEEN BOVINE BETA- TRYPSIN AND TEN P1 REMARK 900 VARIANTS OF BPTI REMARK 900 RELATED ID: 3BTM RELATED DB: PDB REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES REMARK 900 BETWEEN BOVINE BETA- TRYPSIN AND TEN P1 REMARK 900 VARIANTS OF BPTI REMARK 900 RELATED ID: 3BTQ RELATED DB: PDB REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES REMARK 900 BETWEEN BOVINE BETA- TRYPSIN AND TEN P1 REMARK 900 VARIANTS OF BPTI REMARK 900 RELATED ID: 3BTT RELATED DB: PDB REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES REMARK 900 BETWEEN BOVINE BETA- TRYPSIN AND TEN P1 REMARK 900 VARIANTS OF BPTI REMARK 900 RELATED ID: 3BTW RELATED DB: PDB REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES REMARK 900 BETWEEN BOVINE BETA- TRYPSIN AND TEN P1 REMARK 900 VARIANTS OF BPTI REMARK 900 RELATED ID: 3TGI RELATED DB: PDB REMARK 900 WILD-TYPE RAT ANIONIC TRYPSIN COMPLEXED WITH REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI) REMARK 900 RELATED ID: 3TGJ RELATED DB: PDB REMARK 900 S195A TRYPSINOGEN COMPLEXED WITH BOVINE REMARK 900 PANCREATIC TRYPSIN INHIBITOR (BPTI) REMARK 900 RELATED ID: 3TGK RELATED DB: PDB REMARK 900 TRYPSINOGEN MUTANT D194N AND DELETION OF ILE REMARK 900 16-VAL 17COMPLEXED WITH BOVINE PANCREATIC REMARK 900 TRYPSIN INHIBITOR (BPTI) REMARK 900 RELATED ID: 3TPI RELATED DB: PDB REMARK 900 TRYPSINOGEN COMPLEX WITH PANCREATIC TRYPSIN REMARK 900 INHIBITOR AND ILE-VAL REMARK 900 RELATED ID: 4PTI RELATED DB: PDB REMARK 900 TRYPSIN INHIBITOR REMARK 900 RELATED ID: 4TPI RELATED DB: PDB REMARK 900 TRYPSINOGEN COMPLEX WITH THE ARG==15==- REMARK 900 ANALOGUE OF PANCREATIC TRYPSIN INHIBITOR AND REMARK 900 VAL-VAL REMARK 900 RELATED ID: 5PTI RELATED DB: PDB REMARK 900 TRYPSIN INHIBITOR (CRYSTAL FORM II) REMARK 900 RELATED ID: 6PTI RELATED DB: PDB REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI, REMARK 900 CRYSTAL FORM III) REMARK 900 RELATED ID: 7PTI RELATED DB: PDB REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI) REMARK 900 MUTANT (CYS 30 REPLACED BY ALA, CYS 51 REMARK 900 REPLACED BY ALA) (C30A, C51A) REMARK 900 RELATED ID: 8PTI RELATED DB: PDB REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI) REMARK 900 MUTANT (TYR 35 REPLACED BY GLY) (Y35G) REMARK 900 RELATED ID: 9PTI RELATED DB: PDB REMARK 900 BASIC PANCREATIC TRYPSIN INHIBITOR (MET 52 REMARK 900 OXIDIZED) DBREF 1UUB A 1 56 UNP P00974 BPT1_BOVIN 38 93 SEQADV 1UUB ARG A 13 UNP P00974 LYS 50 ENGINEERED MUTATION SEQADV 1UUB ALA A 15 UNP P00974 ARG 52 ENGINEERED MUTATION SEQADV 1UUB SER A 40 UNP P00974 ARG 77 ENGINEERED MUTATION SEQRES 1 A 56 ASP PHE CYS LEU GLU PRO PRO TYR THR GLY PRO CYS ARG SEQRES 2 A 56 ALA ALA ILE ILE ARG TYR PHE TYR ASN ALA LYS ALA GLY SEQRES 3 A 56 LEU CYS GLN THR PHE VAL TYR GLY GLY CYS ARG ALA LYS SEQRES 4 A 56 SER ASN ASN PHE LYS SER ALA GLU ASP CYS MET ARG THR SEQRES 5 A 56 CYS GLY GLY ALA HELIX 1 1 SER A 45 GLY A 54 1 10 SHEET 1 AA 2 TYR A 19 ASN A 22 0 SHEET 2 AA 2 LEU A 27 THR A 30 -1 O LEU A 27 N ASN A 22 SSBOND 1 CYS A 3 CYS A 53 1555 1555 2.02 SSBOND 2 CYS A 12 CYS A 36 1555 1555 2.04 SSBOND 3 CYS A 28 CYS A 49 1555 1555 2.03 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 MODEL 1
Complete list - r 25 2 Bytes