Header list of 1qk7.pdb file
Complete list - 25 20 Bytes
HEADER LECTIN 10-JUL-99 1QK7 TITLE SOLUTION STRUCTURE OF SELENOCOSMIA HUWENA LECTIN-I(SHL-I) TITLE 2 BY 2D-NMR COMPND MOL_ID: 1; COMPND 2 MOLECULE: SELENOCOSMIA HUWENA LECTIN-I; COMPND 3 CHAIN: A SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SELENOCOSMIA HUWENA; SOURCE 3 ORGANISM_COMMON: CHINESE BIRD SPIDER; SOURCE 4 ORGANISM_TAXID: 29017; SOURCE 5 ORGAN: VENOM GLAND; SOURCE 6 SECRETION: VENOM KEYWDS LECTIN, SELENOCOSMIA HUWENA, SHL-I, CYSTINE KNOT EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR S.LU,S.LIANG,X.GU REVDAT 3 24-FEB-09 1QK7 1 VERSN REVDAT 2 17-APR-00 1QK7 1 JRNL REVDAT 1 20-AUG-99 1QK7 0 JRNL AUTH S.LU,S.LIANG,X.GU JRNL TITL THREE DIMENSIONAL STRUCTURE OF SELENOCOSMIA HUWENA JRNL TITL 2 LECTIN-I (SHL-I) FROM THE VENOM OF THE SPIDER JRNL TITL 3 SELENOCOSMIA HUWENA BY 2D-NMR JRNL REF J.PROTEIN CHEM. V. 18 609 2000 JRNL REFN ISSN 0277-8033 JRNL PMID 10524779 JRNL DOI 10.1023/A:1020663619657 REMARK 1 REFERENCE 1 REMARK 1 AUTH S.LIANG,X.PAN REMARK 1 TITL A LECTIN-LIKE PEPTIDE ISOLATED FROM THE VENOM OF REMARK 1 TITL 2 THE CHINESE BIRD SPIDER SELENOCOSMIA HUWENA REMARK 1 REF TOXICON V. 33 875 1995 REMARK 1 REFN ISSN 0041-0101 REMARK 1 PMID 8588212 REMARK 1 DOI 10.1016/0041-0101(95)00033-I REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.851 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REQUIRE DIFFERENCES IN THE MODELS REMARK 4 REMARK 4 1QK7 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 12-JUL-99. REMARK 100 THE PDBE ID CODE IS EBI-2801. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 283 REMARK 210 PH : 4.5 REMARK 210 IONIC STRENGTH : 20 MM REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 10% WATER/90% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY,TOCSY, COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 REMARK 210 SPECTROMETER MODEL : VARIAN UNITY600 REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR REMARK 210 METHOD USED : DISTANCE GEOMETRY REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : STEREOCHEMICAL ENERGY AND REMARK 210 THE RESULT OF PROCHECK REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 8 REMARK 210 REMARK 210 REMARK: BEST PROCHECK RESULT. 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 400 REMARK 400 COMPOUND REMARK 400 THE STRUCTURE OF SHL-I CONSISTS OF A THREE STRANDED REMARK 400 ANTI-PARALLEL BETA-SHEET AND THREE TURNS.THE THREE REMARK 400 DISULFIDE BRIDGES AND THREE STRANDED ANTI-PARALLEL REMARK 400 BETA-SHEET FORM A INHIBITOR CYSTINE KNOT MOTIF.THE REMARK 400 C-TERMINAL FRAGMENT FROM LEU28 - TRP32 ADOPTS TWO SET OF REMARK 400 CONFORMATIONS CORRESPONDING TO THE CIS(MODELS 11-20) AND REMARK 400 TRANS(MODELS 1-10) CONFORMATIONS OF PRO31. 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 ASP A 8 -57.85 -135.45 REMARK 500 1 TYR A 9 -59.21 -139.27 REMARK 500 2 THR A 22 -78.71 -103.15 REMARK 500 3 TYR A 9 -59.11 -154.88 REMARK 500 3 THR A 22 -73.67 -55.32 REMARK 500 4 ASP A 8 -59.79 -165.36 REMARK 500 5 ASP A 8 -66.78 -123.28 REMARK 500 5 TYR A 9 -58.93 -157.66 REMARK 500 5 ASN A 10 45.53 -105.81 REMARK 500 6 CYS A 2 60.98 -101.59 REMARK 500 6 ASP A 8 -67.85 -125.59 REMARK 500 6 TYR A 9 -58.43 -150.68 REMARK 500 6 ASN A 10 42.44 -104.79 REMARK 500 7 TYR A 9 -58.40 -162.24 REMARK 500 8 ASP A 8 -69.37 -122.64 REMARK 500 8 TYR A 9 -55.86 -160.62 REMARK 500 8 CYS A 13 -166.53 -79.79 REMARK 500 9 CYS A 2 58.52 -109.73 REMARK 500 9 ASP A 8 -48.84 -149.55 REMARK 500 9 CYS A 13 -160.60 -79.86 REMARK 500 10 CYS A 2 57.10 -101.26 REMARK 500 10 ASP A 8 -45.57 -133.86 REMARK 500 10 TYR A 9 -55.73 -169.91 REMARK 500 11 ASP A 8 -65.91 -130.98 REMARK 500 11 TYR A 9 -51.74 -164.46 REMARK 500 11 THR A 22 -81.60 -62.48 REMARK 500 12 ASP A 8 -66.47 -106.84 REMARK 500 12 TYR A 9 -60.45 -141.10 REMARK 500 13 ASP A 8 -82.64 -96.50 REMARK 500 14 ASP A 8 -58.32 -137.62 REMARK 500 14 TYR A 9 -53.21 -154.74 REMARK 500 15 ASP A 8 -58.76 -151.04 REMARK 500 15 TYR A 9 -75.05 -104.99 REMARK 500 16 TYR A 9 -57.51 -146.50 REMARK 500 17 TYR A 9 -67.76 -129.70 REMARK 500 17 PRO A 31 -165.30 -78.42 REMARK 500 18 ASP A 8 -57.81 -131.18 REMARK 500 18 TYR A 9 -60.66 -148.64 REMARK 500 19 ASP A 8 -75.42 -114.83 REMARK 500 19 TYR A 9 -59.48 -140.30 REMARK 500 19 THR A 22 -73.16 -57.11 REMARK 500 20 TYR A 9 -57.05 -157.27 REMARK 500 20 ASN A 10 43.35 -146.81 REMARK 500 20 THR A 22 -82.65 -69.48 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 21 0.31 SIDE CHAIN REMARK 500 2 ARG A 21 0.29 SIDE CHAIN REMARK 500 3 ARG A 21 0.30 SIDE CHAIN REMARK 500 4 ARG A 21 0.31 SIDE CHAIN REMARK 500 5 ARG A 21 0.29 SIDE CHAIN REMARK 500 6 ARG A 21 0.30 SIDE CHAIN REMARK 500 7 ARG A 21 0.30 SIDE CHAIN REMARK 500 8 ARG A 21 0.22 SIDE CHAIN REMARK 500 9 ARG A 21 0.32 SIDE CHAIN REMARK 500 10 ARG A 21 0.31 SIDE CHAIN REMARK 500 11 ARG A 21 0.31 SIDE CHAIN REMARK 500 12 ARG A 21 0.32 SIDE CHAIN REMARK 500 13 ARG A 21 0.31 SIDE CHAIN REMARK 500 14 ARG A 21 0.29 SIDE CHAIN REMARK 500 15 ARG A 21 0.31 SIDE CHAIN REMARK 500 16 ARG A 21 0.31 SIDE CHAIN REMARK 500 17 ARG A 21 0.29 SIDE CHAIN REMARK 500 18 ARG A 21 0.30 SIDE CHAIN REMARK 500 19 ARG A 21 0.25 SIDE CHAIN REMARK 500 20 ARG A 21 0.29 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 700 REMARK 700 SHEET REMARK 700 DETERMINATION METHOD: AUTHOR PROVIDED. DBREF 1QK7 A 1 32 PDB 1QK7 1QK7 1 32 SEQRES 1 A 32 GLY CYS LEU GLY ASP LYS CYS ASP TYR ASN ASN GLY CYS SEQRES 2 A 32 CYS SER GLY TYR VAL CYS SER ARG THR TRP LYS TRP CYS SEQRES 3 A 32 VAL LEU ALA GLY PRO TRP SHEET 1 BS1 3 ASP A 5 CYS A 7 0 SHEET 2 BS1 3 TYR A 17 SER A 20 1 SHEET 3 BS1 3 TRP A 25 LEU A 28 -1 SSBOND 1 CYS A 2 CYS A 14 1555 1555 2.02 SSBOND 2 CYS A 7 CYS A 19 1555 1555 2.02 SSBOND 3 CYS A 13 CYS A 26 1555 1555 2.02 CISPEP 1 GLY A 30 PRO A 31 11 -0.13 CISPEP 2 GLY A 30 PRO A 31 12 -0.15 CISPEP 3 GLY A 30 PRO A 31 13 0.02 CISPEP 4 GLY A 30 PRO A 31 14 -0.49 CISPEP 5 GLY A 30 PRO A 31 15 0.08 CISPEP 6 GLY A 30 PRO A 31 16 -0.15 CISPEP 7 GLY A 30 PRO A 31 17 -0.26 CISPEP 8 GLY A 30 PRO A 31 18 -0.09 CISPEP 9 GLY A 30 PRO A 31 19 -0.13 CISPEP 10 GLY A 30 PRO A 31 20 -0.02 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 - 25 20 Bytes