Header list of 1uvf.pdb file
Complete list - r 25 2 Bytes
HEADER SERINE PROTEINASE INHIBITOR 20-JAN-04 1UVF TITLE SOLUTION STRUCTURE OF THE STRUCTURED PART OF THE 15TH TITLE 2 DOMAIN OF LEKTI COMPND MOL_ID: 1; COMPND 2 MOLECULE: SERINE PROTEINASE INHIBITOR KAZAL TYPE 5; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: SHORT LEKTI-DOMAIN15, RESIDUES 989-1047; COMPND 5 SYNONYM: LYMPHO-EPITHELIAL, KAZAL-TYPE RELATED INHIBITOR, COMPND 6 LEKTI; COMPND 7 ENGINEERED: YES; COMPND 8 OTHER_DETAILS: DISULPHIDE BONDS BETWEEN CYS5 AND CYS40, COMPND 9 BETWEEN CYS18 AND CYS37 AND BETWEEN CYS26 AND CYS58 SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 TISSUE: VAGINAL EPITHELIUM; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: ORIGAMI; SOURCE 9 EXPRESSION_SYSTEM_VARIANT: DE3; SOURCE 10 EXPRESSION_SYSTEM_VECTOR: T7-EXPRESSIONSVECTOR; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PET32-A KEYWDS SERINE PROTEINASE INHIBITOR, TRYPSIN INHIBITOR, KAZAL, KEYWDS 2 PROTEASE EXPDTA SOLUTION NMR NUMMDL 31 AUTHOR K.VITZITHUM,P.ROESCH,U.C.MARX REVDAT 3 24-FEB-09 1UVF 1 VERSN REVDAT 2 13-JUN-05 1UVF 1 AUTHOR JRNL REVDAT 1 14-APR-05 1UVF 0 JRNL AUTH H.TIDOW,T.LAUBER,K.VITZITHUM,C.SOMMERHOFF,P.ROESCH, JRNL AUTH 2 U.C.MARX JRNL TITL THE SOLUTION STRUCTURE OF A CHIMERIC LEKTI DOMAIN JRNL TITL 2 REVEALS A CHAMELEON SEQUENCE JRNL REF BIOCHEMISTRY V. 43 11238 2004 JRNL REFN ISSN 0006-2960 JRNL PMID 15366933 JRNL DOI 10.1021/BI0492399 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.8.51 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: SIMULATED ANNEALING REMARK 4 REMARK 4 1UVF COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 20-JAN-04. REMARK 100 THE PDBE ID CODE IS EBI-14413. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 6.5 REMARK 210 IONIC STRENGTH : 20 MM REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 90% H20/10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D-TOCSY; 2D-COSY; REMARK 210 2D-NOESY; 1H,15N-HSQC; REMARK 210 HNHA; 3D-1H,1H, REMARK 210 15N-TOCSY-HSQC;3D-1H,1H, REMARK 210 15N-NOESY-HSQC; 3D-1H,15N, REMARK 210 15N-HMQC-NOESY-HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 600 REMARK 210 SPECTROMETER MODEL : DRX600 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NDEE, NMRVIEW 5.0.4 REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 200 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 31 REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST ENERGY; LEAST REMARK 210 RESTRAINT VIOLATION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD REMARK 210 NMR-TECHNIQUES ON 15N-LABELED AND UNLABELED PROTEIN 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: SERINE PROTEASE INHIBITOR, PROBABLY IMPORTANT FOR THE REMARK 400 ANTI-INFLAMMATORY AND/OR ANTIMICROBIAL PROTECTION OF MUCOUS REMARK 400 EPITHELIA. REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 GLY A -2 REMARK 465 PRO A -1 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 O CYS A 26 - H ARG A 53 1.58 REMARK 500 H GLY A 27 - O GLN A 31 1.56 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 ASN A 34 -78.22 -46.71 REMARK 500 2 TYR A 16 153.58 -43.84 REMARK 500 2 ASN A 34 -77.84 -49.79 REMARK 500 3 ASN A 34 -75.98 -53.07 REMARK 500 4 ASN A 34 -77.35 -41.74 REMARK 500 4 ASN A 49 51.81 -112.03 REMARK 500 5 ASN A 34 -79.44 -48.66 REMARK 500 5 ASN A 49 56.52 -103.16 REMARK 500 6 ASN A 34 -82.40 -44.61 REMARK 500 6 ASN A 49 64.45 -101.57 REMARK 500 7 ASP A 7 63.51 -150.69 REMARK 500 7 ASN A 34 -78.43 -52.77 REMARK 500 8 ASN A 34 -78.48 -50.96 REMARK 500 9 ASN A 34 -79.26 -48.18 REMARK 500 10 ASN A 34 -76.40 -53.57 REMARK 500 11 ASN A 34 -78.47 -50.44 REMARK 500 11 ASN A 49 59.99 -95.68 REMARK 500 12 ASN A 34 -79.27 -51.14 REMARK 500 12 ASN A 49 65.21 -103.37 REMARK 500 13 ASN A 34 -77.63 -49.36 REMARK 500 13 ASN A 49 56.73 -103.98 REMARK 500 14 ASP A 7 19.33 -145.02 REMARK 500 14 ASN A 34 -82.07 -46.89 REMARK 500 15 ASN A 34 -80.61 -41.97 REMARK 500 16 TYR A 16 152.00 -41.88 REMARK 500 16 ASN A 34 -80.19 -45.99 REMARK 500 17 ASN A 34 -78.56 -54.68 REMARK 500 17 ASN A 49 57.37 -96.77 REMARK 500 18 ASN A 34 -79.28 -51.55 REMARK 500 19 ASN A 34 -78.15 -54.52 REMARK 500 20 ASN A 34 -80.19 -50.60 REMARK 500 21 ASN A 34 -81.46 -49.41 REMARK 500 22 ASN A 34 -78.51 -53.77 REMARK 500 22 ASN A 49 63.29 -103.56 REMARK 500 23 ASP A 7 57.55 -148.93 REMARK 500 23 ASN A 34 -76.02 -61.03 REMARK 500 23 ASN A 49 57.83 -94.30 REMARK 500 23 HIS A 51 -169.22 -115.79 REMARK 500 24 ASP A 7 64.51 -151.31 REMARK 500 24 ASN A 34 -75.53 -67.98 REMARK 500 25 TYR A 16 152.61 -42.27 REMARK 500 25 ASN A 34 -75.23 -58.54 REMARK 500 25 ASN A 49 58.87 -94.75 REMARK 500 26 ASN A 34 -78.88 -45.55 REMARK 500 26 LYS A 57 159.40 -49.59 REMARK 500 27 ASN A 34 -78.97 -52.66 REMARK 500 28 ASP A 7 65.77 -151.56 REMARK 500 28 ASN A 34 -78.17 -43.60 REMARK 500 28 ASN A 49 64.78 -107.59 REMARK 500 29 ASN A 34 -76.07 -53.80 REMARK 500 29 ASN A 49 61.37 -100.13 REMARK 500 30 ASN A 34 -75.49 -43.09 REMARK 500 31 ASN A 34 -76.95 -55.41 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 1 ARG A 9 0.23 SIDE CHAIN REMARK 500 1 ARG A 13 0.25 SIDE CHAIN REMARK 500 1 ARG A 46 0.11 SIDE CHAIN REMARK 500 1 ARG A 53 0.23 SIDE CHAIN REMARK 500 2 ARG A 9 0.30 SIDE CHAIN REMARK 500 2 ARG A 13 0.32 SIDE CHAIN REMARK 500 2 ARG A 46 0.22 SIDE CHAIN REMARK 500 2 ARG A 53 0.32 SIDE CHAIN REMARK 500 3 ARG A 9 0.25 SIDE CHAIN REMARK 500 3 ARG A 13 0.28 SIDE CHAIN REMARK 500 3 ARG A 46 0.31 SIDE CHAIN REMARK 500 3 ARG A 53 0.30 SIDE CHAIN REMARK 500 4 ARG A 9 0.21 SIDE CHAIN REMARK 500 4 ARG A 13 0.26 SIDE CHAIN REMARK 500 4 ARG A 46 0.31 SIDE CHAIN REMARK 500 4 ARG A 53 0.15 SIDE CHAIN REMARK 500 5 ARG A 9 0.24 SIDE CHAIN REMARK 500 5 ARG A 13 0.26 SIDE CHAIN REMARK 500 5 ARG A 46 0.28 SIDE CHAIN REMARK 500 5 ARG A 53 0.32 SIDE CHAIN REMARK 500 6 ARG A 9 0.24 SIDE CHAIN REMARK 500 6 ARG A 13 0.27 SIDE CHAIN REMARK 500 6 ARG A 46 0.31 SIDE CHAIN REMARK 500 6 ARG A 53 0.26 SIDE CHAIN REMARK 500 7 ARG A 9 0.27 SIDE CHAIN REMARK 500 7 ARG A 13 0.11 SIDE CHAIN REMARK 500 7 ARG A 46 0.32 SIDE CHAIN REMARK 500 7 ARG A 53 0.19 SIDE CHAIN REMARK 500 8 ARG A 9 0.23 SIDE CHAIN REMARK 500 8 ARG A 13 0.30 SIDE CHAIN REMARK 500 8 ARG A 46 0.16 SIDE CHAIN REMARK 500 8 ARG A 53 0.31 SIDE CHAIN REMARK 500 9 ARG A 9 0.24 SIDE CHAIN REMARK 500 9 ARG A 13 0.31 SIDE CHAIN REMARK 500 9 ARG A 46 0.30 SIDE CHAIN REMARK 500 9 ARG A 53 0.32 SIDE CHAIN REMARK 500 10 ARG A 9 0.32 SIDE CHAIN REMARK 500 10 ARG A 13 0.19 SIDE CHAIN REMARK 500 10 ARG A 46 0.26 SIDE CHAIN REMARK 500 10 ARG A 53 0.32 SIDE CHAIN REMARK 500 11 ARG A 9 0.32 SIDE CHAIN REMARK 500 11 ARG A 13 0.14 SIDE CHAIN REMARK 500 11 ARG A 46 0.22 SIDE CHAIN REMARK 500 11 ARG A 53 0.24 SIDE CHAIN REMARK 500 12 ARG A 9 0.18 SIDE CHAIN REMARK 500 12 ARG A 13 0.30 SIDE CHAIN REMARK 500 12 ARG A 46 0.19 SIDE CHAIN REMARK 500 13 ARG A 9 0.32 SIDE CHAIN REMARK 500 13 ARG A 13 0.22 SIDE CHAIN REMARK 500 13 ARG A 46 0.14 SIDE CHAIN REMARK 500 13 ARG A 53 0.28 SIDE CHAIN REMARK 500 14 ARG A 9 0.32 SIDE CHAIN REMARK 500 14 ARG A 13 0.30 SIDE CHAIN REMARK 500 14 ARG A 46 0.20 SIDE CHAIN REMARK 500 14 ARG A 53 0.21 SIDE CHAIN REMARK 500 15 ARG A 9 0.19 SIDE CHAIN REMARK 500 15 ARG A 13 0.31 SIDE CHAIN REMARK 500 15 ARG A 46 0.27 SIDE CHAIN REMARK 500 15 ARG A 53 0.31 SIDE CHAIN REMARK 500 16 ARG A 9 0.27 SIDE CHAIN REMARK 500 16 ARG A 13 0.27 SIDE CHAIN REMARK 500 16 ARG A 46 0.27 SIDE CHAIN REMARK 500 16 ARG A 53 0.30 SIDE CHAIN REMARK 500 17 ARG A 9 0.31 SIDE CHAIN REMARK 500 17 ARG A 13 0.15 SIDE CHAIN REMARK 500 17 ARG A 46 0.11 SIDE CHAIN REMARK 500 17 ARG A 53 0.19 SIDE CHAIN REMARK 500 18 ARG A 9 0.31 SIDE CHAIN REMARK 500 18 ARG A 13 0.14 SIDE CHAIN REMARK 500 18 ARG A 46 0.26 SIDE CHAIN REMARK 500 18 ARG A 53 0.32 SIDE CHAIN REMARK 500 19 ARG A 9 0.16 SIDE CHAIN REMARK 500 19 ARG A 13 0.31 SIDE CHAIN REMARK 500 19 ARG A 46 0.31 SIDE CHAIN REMARK 500 19 ARG A 53 0.21 SIDE CHAIN REMARK 500 20 ARG A 9 0.32 SIDE CHAIN REMARK 500 20 ARG A 13 0.32 SIDE CHAIN REMARK 500 20 ARG A 46 0.30 SIDE CHAIN REMARK 500 20 ARG A 53 0.11 SIDE CHAIN REMARK 500 21 ARG A 9 0.15 SIDE CHAIN REMARK 500 21 ARG A 13 0.21 SIDE CHAIN REMARK 500 21 ARG A 46 0.20 SIDE CHAIN REMARK 500 21 ARG A 53 0.26 SIDE CHAIN REMARK 500 22 ARG A 9 0.27 SIDE CHAIN REMARK 500 22 ARG A 13 0.24 SIDE CHAIN REMARK 500 22 ARG A 46 0.32 SIDE CHAIN REMARK 500 22 ARG A 53 0.29 SIDE CHAIN REMARK 500 23 ARG A 9 0.32 SIDE CHAIN REMARK 500 23 ARG A 13 0.28 SIDE CHAIN REMARK 500 23 ARG A 46 0.27 SIDE CHAIN REMARK 500 23 ARG A 53 0.21 SIDE CHAIN REMARK 500 24 ARG A 9 0.28 SIDE CHAIN REMARK 500 24 ARG A 13 0.21 SIDE CHAIN REMARK 500 24 ARG A 46 0.25 SIDE CHAIN REMARK 500 24 ARG A 53 0.26 SIDE CHAIN REMARK 500 25 ARG A 9 0.31 SIDE CHAIN REMARK 500 25 ARG A 13 0.22 SIDE CHAIN REMARK 500 25 ARG A 46 0.21 SIDE CHAIN REMARK 500 25 ARG A 53 0.27 SIDE CHAIN REMARK 500 26 ARG A 9 0.31 SIDE CHAIN REMARK 500 26 ARG A 13 0.24 SIDE CHAIN REMARK 500 26 ARG A 46 0.12 SIDE CHAIN REMARK 500 26 ARG A 53 0.31 SIDE CHAIN REMARK 500 27 ARG A 9 0.31 SIDE CHAIN REMARK 500 27 ARG A 13 0.11 SIDE CHAIN REMARK 500 27 ARG A 46 0.16 SIDE CHAIN REMARK 500 28 ARG A 9 0.20 SIDE CHAIN REMARK 500 28 ARG A 53 0.31 SIDE CHAIN REMARK 500 29 ARG A 9 0.24 SIDE CHAIN REMARK 500 29 ARG A 13 0.31 SIDE CHAIN REMARK 500 29 ARG A 46 0.12 SIDE CHAIN REMARK 500 29 ARG A 53 0.11 SIDE CHAIN REMARK 500 30 ARG A 9 0.32 SIDE CHAIN REMARK 500 30 ARG A 13 0.27 SIDE CHAIN REMARK 500 30 ARG A 46 0.25 SIDE CHAIN REMARK 500 30 ARG A 53 0.16 SIDE CHAIN REMARK 500 31 ARG A 9 0.28 SIDE CHAIN REMARK 500 31 ARG A 13 0.13 SIDE CHAIN REMARK 500 31 ARG A 46 0.12 SIDE CHAIN REMARK 500 31 ARG A 53 0.30 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1H0Z RELATED DB: PDB REMARK 900 LEKTI DOMAIN SIX (HF7665) REMARK 900 RELATED ID: 1HDL RELATED DB: PDB REMARK 900 LEKTI DOMAIN ONE REMARK 900 RELATED ID: 1UUC RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF A CHIMARIC LEKTI-DOMAIN REMARK 900 RELATED ID: 1UVG RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF THE 15TH DOMAIN OF LEKTI DBREF 1UVF A -2 -1 PDB 1UVF 1UVF -2 -1 DBREF 1UVF A 1 59 UNP Q9NQ38 ISK5_HUMAN 989 1047 SEQRES 1 A 61 GLY PRO ASP SER GLU MET CYS LYS ASP TYR ARG VAL LEU SEQRES 2 A 61 PRO ARG ILE GLY TYR LEU CYS PRO LYS ASP LEU LYS PRO SEQRES 3 A 61 VAL CYS GLY ASP ASP GLY GLN THR TYR ASN ASN PRO CYS SEQRES 4 A 61 MET LEU CYS HIS GLU ASN LEU ILE ARG GLN THR ASN THR SEQRES 5 A 61 HIS ILE ARG SER THR GLY LYS CYS GLU HELIX 1 1 ASP A 1 LYS A 6 1 6 HELIX 2 2 PRO A 36 GLN A 47 1 12 SHEET 1 AA 3 GLN A 31 TYR A 33 0 SHEET 2 AA 3 VAL A 25 GLY A 27 -1 O VAL A 25 N TYR A 33 SHEET 3 AA 3 ILE A 52 THR A 55 -1 N ARG A 53 O CYS A 26 SSBOND 1 CYS A 5 CYS A 40 1555 1555 2.01 SSBOND 2 CYS A 18 CYS A 37 1555 1555 2.02 SSBOND 3 CYS A 26 CYS A 58 1555 1555 2.02 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