Header list of 1tcp.pdb file
Complete list - 29 20 Bytes
HEADER BLOOD COAGULATION INHIBITOR 31-OCT-94 1TCP TITLE NMR STRUCTURE DETERMINATION OF TICK ANTICOAGULANT PEPTIDE (TAP) COMPND MOL_ID: 1; COMPND 2 MOLECULE: TICK ANTICOAGULANT PEPTIDE; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ORNITHODOROS MOUBATA; SOURCE 3 ORGANISM_TAXID: 6938; SOURCE 4 CELL_LINE: PICHIA PASTORIS; SOURCE 5 ORGAN: BLOOD; SOURCE 6 EXPRESSION_SYSTEM: PICHIA PASTORIS; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 4922 KEYWDS FACTOR XA SERINE PROTEASE INHIBITOR, BLOOD COAGULATION INHIBITOR EXPDTA SOLUTION NMR NUMMDL 10 AUTHOR T.K.BRUNCK,M.S.L.LIM-WILBY REVDAT 3 29-NOV-17 1TCP 1 REMARK HELIX REVDAT 2 24-FEB-09 1TCP 1 VERSN REVDAT 1 31-OCT-95 1TCP 0 JRNL AUTH M.S.LIM-WILBY,K.HALLENGA,M.DE MAEYER,I.LASTERS,G.P.VLASUK, JRNL AUTH 2 T.K.BRUNCK JRNL TITL NMR STRUCTURE DETERMINATION OF TICK ANTICOAGULANT PEPTIDE JRNL TITL 2 (TAP). JRNL REF PROTEIN SCI. V. 4 178 1995 JRNL REFN ISSN 0961-8368 JRNL PMID 7538849 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH M.SARDANA,V.SARDANA,J.RODKEY,T.WOOD,A.NG,G.P.VLASUK,J.WAXMAN REMARK 1 TITL DETERMINATION OF DISULFIDE BOND PAIRS AND STABILITY IN REMARK 1 TITL 2 RECOMBINANT TICK ANTICOAGULANT PEPTIDE REMARK 1 REF J.MOL.BIOL. V. 232 947 1993 REMARK 1 REFN ISSN 0022-2836 REMARK 1 REFERENCE 2 REMARK 1 AUTH L.WAXMAN,D.E.SMITH,K.E.ARCURI,G.P.VLASUK REMARK 1 TITL TICK ANTICOAGULANT PEPTIDE (TAP) IS A NOVEL INHIBITOR OF REMARK 1 TITL 2 BLOOD COAGULATION FACTOR XA REMARK 1 REF SCIENCE V. 248 593 1990 REMARK 1 REFN ISSN 0036-8075 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DISCOVER REMARK 3 AUTHORS : BIOSYM REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1TCP COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 100 THE DEPOSITION ID IS D_1000176620. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL 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 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 1 GLU A 14 CD GLU A 14 OE2 0.111 REMARK 500 1 GLU A 19 CD GLU A 19 OE2 0.109 REMARK 500 1 GLU A 22 CD GLU A 22 OE1 0.110 REMARK 500 1 GLU A 41 CD GLU A 41 OE2 0.111 REMARK 500 1 HIS A 43 CG HIS A 43 CD2 0.055 REMARK 500 1 ILE A 60 C ILE A 60 OXT 0.145 REMARK 500 2 GLU A 14 CD GLU A 14 OE2 0.109 REMARK 500 2 GLU A 19 CD GLU A 19 OE2 0.110 REMARK 500 2 GLU A 22 CD GLU A 22 OE1 0.111 REMARK 500 2 GLU A 41 CD GLU A 41 OE2 0.111 REMARK 500 2 HIS A 43 CG HIS A 43 CD2 0.059 REMARK 500 2 ILE A 60 C ILE A 60 OXT 0.148 REMARK 500 3 GLU A 14 CD GLU A 14 OE1 0.110 REMARK 500 3 GLU A 19 CD GLU A 19 OE2 0.111 REMARK 500 3 GLU A 22 CD GLU A 22 OE2 0.110 REMARK 500 3 GLU A 41 CD GLU A 41 OE1 0.109 REMARK 500 3 HIS A 43 CG HIS A 43 CD2 0.056 REMARK 500 3 ILE A 60 C ILE A 60 OXT 0.145 REMARK 500 4 GLU A 14 CD GLU A 14 OE1 0.110 REMARK 500 4 GLU A 19 CD GLU A 19 OE2 0.111 REMARK 500 4 GLU A 22 CD GLU A 22 OE1 0.111 REMARK 500 4 GLU A 41 CD GLU A 41 OE2 0.109 REMARK 500 4 ILE A 60 C ILE A 60 OXT 0.147 REMARK 500 5 GLU A 14 CD GLU A 14 OE1 0.110 REMARK 500 5 GLU A 19 CD GLU A 19 OE2 0.109 REMARK 500 5 GLU A 22 CD GLU A 22 OE1 0.111 REMARK 500 5 GLU A 41 CD GLU A 41 OE2 0.112 REMARK 500 5 HIS A 43 CG HIS A 43 CD2 0.057 REMARK 500 5 ILE A 60 C ILE A 60 OXT 0.144 REMARK 500 6 GLU A 14 CD GLU A 14 OE2 0.115 REMARK 500 6 GLU A 19 CD GLU A 19 OE1 0.110 REMARK 500 6 GLU A 22 CD GLU A 22 OE2 0.109 REMARK 500 6 GLU A 41 CD GLU A 41 OE2 0.107 REMARK 500 6 HIS A 43 CG HIS A 43 CD2 0.057 REMARK 500 6 ILE A 60 C ILE A 60 OXT 0.147 REMARK 500 7 GLU A 14 CD GLU A 14 OE2 0.109 REMARK 500 7 GLU A 19 CD GLU A 19 OE1 0.113 REMARK 500 7 GLU A 22 CD GLU A 22 OE2 0.111 REMARK 500 7 GLU A 41 CD GLU A 41 OE2 0.111 REMARK 500 7 HIS A 43 CG HIS A 43 CD2 0.056 REMARK 500 7 ILE A 60 C ILE A 60 OXT 0.144 REMARK 500 8 GLU A 14 CD GLU A 14 OE1 0.110 REMARK 500 8 GLU A 19 CD GLU A 19 OE2 0.110 REMARK 500 8 GLU A 22 CD GLU A 22 OE1 0.117 REMARK 500 8 GLU A 41 CD GLU A 41 OE1 0.107 REMARK 500 8 HIS A 43 CG HIS A 43 CD2 0.056 REMARK 500 8 ILE A 60 C ILE A 60 OXT 0.147 REMARK 500 9 GLU A 14 CD GLU A 14 OE2 0.111 REMARK 500 9 GLU A 19 CD GLU A 19 OE2 0.110 REMARK 500 9 GLU A 22 CD GLU A 22 OE2 0.112 REMARK 500 REMARK 500 THIS ENTRY HAS 59 BOND DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (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,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 1 ARG A 9 NE - CZ - NH1 ANGL. DEV. = 3.0 DEGREES REMARK 500 1 ASP A 10 CB - CG - OD2 ANGL. DEV. = -6.0 DEGREES REMARK 500 1 TRP A 11 CD1 - NE1 - CE2 ANGL. DEV. = -5.4 DEGREES REMARK 500 1 ASP A 13 CB - CG - OD1 ANGL. DEV. = 5.5 DEGREES REMARK 500 1 ASP A 13 CB - CG - OD2 ANGL. DEV. = -6.2 DEGREES REMARK 500 1 ASP A 16 CB - CG - OD1 ANGL. DEV. = 5.4 DEGREES REMARK 500 1 ASP A 16 CB - CG - OD2 ANGL. DEV. = -6.0 DEGREES REMARK 500 1 ARG A 23 NE - CZ - NH1 ANGL. DEV. = 3.2 DEGREES REMARK 500 1 ARG A 27 NE - CZ - NH1 ANGL. DEV. = 3.1 DEGREES REMARK 500 1 ASP A 34 CB - CG - OD1 ANGL. DEV. = -6.2 DEGREES REMARK 500 1 ASP A 34 CB - CG - OD2 ANGL. DEV. = 5.5 DEGREES REMARK 500 1 CYS A 39 N - CA - CB ANGL. DEV. = 10.0 DEGREES REMARK 500 1 ASP A 42 CB - CG - OD2 ANGL. DEV. = -6.0 DEGREES REMARK 500 1 HIS A 43 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES REMARK 500 1 ASP A 47 CB - CG - OD1 ANGL. DEV. = 5.6 DEGREES REMARK 500 1 ASP A 47 CB - CG - OD2 ANGL. DEV. = -6.4 DEGREES REMARK 500 1 TYR A 48 CB - CG - CD2 ANGL. DEV. = -3.8 DEGREES REMARK 500 1 ARG A 53 NE - CZ - NH1 ANGL. DEV. = 3.1 DEGREES REMARK 500 1 ASP A 54 CB - CG - OD1 ANGL. DEV. = -5.9 DEGREES REMARK 500 2 ASP A 10 CB - CG - OD1 ANGL. DEV. = -6.0 DEGREES REMARK 500 2 ASP A 13 CB - CG - OD2 ANGL. DEV. = -6.0 DEGREES REMARK 500 2 ASP A 16 CB - CG - OD1 ANGL. DEV. = -6.2 DEGREES REMARK 500 2 ASP A 16 CB - CG - OD2 ANGL. DEV. = 5.5 DEGREES REMARK 500 2 ARG A 27 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES REMARK 500 2 ASP A 34 CB - CG - OD1 ANGL. DEV. = -6.1 DEGREES REMARK 500 2 TRP A 37 CD1 - NE1 - CE2 ANGL. DEV. = -5.4 DEGREES REMARK 500 2 ASP A 42 CB - CG - OD1 ANGL. DEV. = 5.8 DEGREES REMARK 500 2 ASP A 42 CB - CG - OD2 ANGL. DEV. = -6.3 DEGREES REMARK 500 2 HIS A 43 ND1 - CE1 - NE2 ANGL. DEV. = 7.8 DEGREES REMARK 500 2 ASP A 47 CB - CG - OD1 ANGL. DEV. = -6.0 DEGREES REMARK 500 2 ASP A 54 CB - CG - OD1 ANGL. DEV. = -6.0 DEGREES REMARK 500 3 ASP A 10 CB - CG - OD2 ANGL. DEV. = -6.0 DEGREES REMARK 500 3 ASP A 13 CB - CG - OD1 ANGL. DEV. = 6.1 DEGREES REMARK 500 3 ASP A 13 CB - CG - OD2 ANGL. DEV. = -6.2 DEGREES REMARK 500 3 ASP A 16 CB - CG - OD1 ANGL. DEV. = -6.7 DEGREES REMARK 500 3 ASP A 16 CB - CG - OD2 ANGL. DEV. = 6.0 DEGREES REMARK 500 3 ASP A 34 CB - CG - OD1 ANGL. DEV. = -6.1 DEGREES REMARK 500 3 ASP A 34 CB - CG - OD2 ANGL. DEV. = 5.5 DEGREES REMARK 500 3 ASP A 42 CB - CG - OD1 ANGL. DEV. = -6.1 DEGREES REMARK 500 3 ASP A 42 CB - CG - OD2 ANGL. DEV. = 5.8 DEGREES REMARK 500 3 ASP A 47 CB - CG - OD1 ANGL. DEV. = 5.5 DEGREES REMARK 500 3 ASP A 47 CB - CG - OD2 ANGL. DEV. = -6.1 DEGREES REMARK 500 3 ASP A 54 CB - CG - OD1 ANGL. DEV. = 5.5 DEGREES REMARK 500 3 ASP A 54 CB - CG - OD2 ANGL. DEV. = -6.0 DEGREES REMARK 500 4 ARG A 9 NE - CZ - NH1 ANGL. DEV. = 3.0 DEGREES REMARK 500 4 ASP A 10 CB - CG - OD1 ANGL. DEV. = -6.1 DEGREES REMARK 500 4 ASP A 13 CB - CG - OD2 ANGL. DEV. = -5.9 DEGREES REMARK 500 4 ASP A 16 CB - CG - OD1 ANGL. DEV. = -6.5 DEGREES REMARK 500 4 ASP A 16 CB - CG - OD2 ANGL. DEV. = 5.7 DEGREES REMARK 500 4 ARG A 27 NE - CZ - NH1 ANGL. DEV. = 3.8 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 124 ANGLE DEVIATIONS. 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 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 LYS A 7 125.77 75.73 REMARK 500 1 ILE A 12 91.66 73.22 REMARK 500 1 ASP A 16 171.53 79.38 REMARK 500 1 CYS A 39 126.81 106.67 REMARK 500 1 THR A 44 -176.04 53.91 REMARK 500 1 ALA A 46 -52.81 -145.15 REMARK 500 1 ASP A 47 100.33 71.73 REMARK 500 1 TYR A 49 69.34 60.91 REMARK 500 1 SER A 50 47.59 -88.79 REMARK 500 2 ASP A 13 -83.27 -127.73 REMARK 500 2 CYS A 15 -34.03 -145.44 REMARK 500 2 ASP A 16 -138.94 54.18 REMARK 500 2 GLU A 19 59.76 -103.65 REMARK 500 2 LYS A 30 -70.28 -77.58 REMARK 500 2 ALA A 46 -151.96 -113.46 REMARK 500 2 TYR A 49 96.51 68.34 REMARK 500 3 CYS A 5 27.51 -79.09 REMARK 500 3 ASP A 13 -70.63 -81.91 REMARK 500 3 GLU A 14 -66.33 69.13 REMARK 500 3 ASP A 16 -104.99 65.44 REMARK 500 3 ILE A 38 -63.51 -90.90 REMARK 500 3 CYS A 39 169.72 64.72 REMARK 500 3 ASP A 42 -46.47 177.77 REMARK 500 3 HIS A 43 91.71 -69.45 REMARK 500 3 THR A 44 54.00 -94.57 REMARK 500 3 TYR A 49 103.20 62.18 REMARK 500 4 ILE A 12 -122.14 -92.92 REMARK 500 4 ASP A 13 -56.72 -148.57 REMARK 500 4 SER A 17 -94.11 -158.03 REMARK 500 4 ASN A 18 -73.12 -102.51 REMARK 500 4 GLU A 22 129.61 70.97 REMARK 500 4 CYS A 39 134.00 113.22 REMARK 500 4 THR A 44 -23.61 62.63 REMARK 500 4 TYR A 49 104.33 64.74 REMARK 500 5 ARG A 9 95.91 -66.50 REMARK 500 5 TRP A 11 -86.00 -80.30 REMARK 500 5 ILE A 12 80.90 58.43 REMARK 500 5 GLU A 14 58.31 -151.19 REMARK 500 5 CYS A 15 -83.48 -111.66 REMARK 500 5 SER A 17 -94.60 -95.09 REMARK 500 5 ASN A 18 -68.82 -90.32 REMARK 500 5 LYS A 30 -65.07 -140.30 REMARK 500 5 TYR A 49 94.33 63.91 REMARK 500 6 ARG A 3 -124.80 -143.49 REMARK 500 6 ASP A 10 47.47 -75.99 REMARK 500 6 TRP A 11 75.58 -101.09 REMARK 500 6 SER A 17 -74.39 -147.54 REMARK 500 6 ASN A 18 -81.04 -113.26 REMARK 500 6 ASN A 28 40.75 -85.09 REMARK 500 6 CYS A 39 135.40 79.83 REMARK 500 REMARK 500 THIS ENTRY HAS 89 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL DBREF 1TCP A 1 60 UNP P17726 TAP_ORNMO 1 60 SEQRES 1 A 60 TYR ASN ARG LEU CYS ILE LYS PRO ARG ASP TRP ILE ASP SEQRES 2 A 60 GLU CYS ASP SER ASN GLU GLY GLY GLU ARG ALA TYR PHE SEQRES 3 A 60 ARG ASN GLY LYS GLY GLY CYS ASP SER PHE TRP ILE CYS SEQRES 4 A 60 PRO GLU ASP HIS THR GLY ALA ASP TYR TYR SER SER TYR SEQRES 5 A 60 ARG ASP CYS PHE ASN ALA CYS ILE HELIX 1 H1 ASN A 2 LYS A 7 5 6 HELIX 2 H2 SER A 51 ILE A 60 1 10 SHEET 1 S1 2 GLU A 22 ASN A 28 0 SHEET 2 S1 2 GLY A 32 ILE A 38 -1 O GLY A 32 N ASN A 28 SSBOND 1 CYS A 5 CYS A 59 1555 1555 1.99 SSBOND 2 CYS A 15 CYS A 39 1555 1555 1.99 SSBOND 3 CYS A 33 CYS A 55 1555 1555 2.00 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 - 29 20 Bytes