Header list of 1qk6.pdb file
Complete list - 16 20 Bytes
HEADER TOXIN 10-JUL-99 1QK6 TITLE SOLUTION STRUCTURE OF HUWENTOXIN-I BY NMR COMPND MOL_ID: 1; COMPND 2 MOLECULE: HUWENTOXIN-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 TOXIN, HUWENTOXIN-I, SPIDER, CYSTINE KNOT EXPDTA SOLUTION NMR NUMMDL 10 AUTHOR Y.QU,S.LIANG,J.DING,X.LIU,R.ZHANG,X.GU REVDAT 3 16-JAN-19 1QK6 1 JRNL REVDAT 2 24-FEB-09 1QK6 1 VERSN REVDAT 1 20-AUG-99 1QK6 0 JRNL AUTH Y.QU,S.LIANG,J.DING,X.LIU,R.ZHANG,X.GU JRNL TITL PROTON NUCLEAR MAGNETIC RESONANCE STUDIES ON HUWENTOXIN-I JRNL TITL 2 FROM THE VENOM OF THE SPIDER SELENOCOSMIA JRNL TITL 3 HUWENA:2.THREE-DIMENSIONAL STRUCTURE IN SOLUTION JRNL REF J.PROTEIN CHEM. V. 16 565 1997 JRNL REFN ISSN 0277-8033 JRNL PMID 9263120 JRNL DOI 10.1023/A:1026314722607 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH Y.QU,S.LIANG,J.DING,L.MA,R.ZHANG,X.GU REMARK 1 TITL PROTON NUCLEAR MAGNETIC RESONANCE STUDIES ON HUWENTOXIN-I REMARK 1 TITL 2 FROM THE VENOM OF THE SPIDER SELENOCOSMIA REMARK 1 TITL 3 HUWENA:1.SEQUENCE-SPECIFIC 1H-NMR ASSIGNMENT REMARK 1 REF J.PROTEIN CHEM. V. 14 549 1995 REMARK 1 REFN ISSN 0277-8033 REMARK 1 PMID 8561851 REMARK 1 DOI 10.1007/BF01886881 REMARK 1 REFERENCE 2 REMARK 1 AUTH S.LIANG,D.ZHANG,X.PAN,Q.CHEN,P.ZHOU REMARK 1 TITL PROPERTIES AND AMINO ACID SEQUENCE OF HUWENTOXIN-I, A REMARK 1 TITL 2 NEUROTOXIN PURIFIED FROM THE VENOM OF THE CHINESE BIRD REMARK 1 TITL 3 SPIDER SELENOCOSMIA HUWENA REMARK 1 REF TOXICON V. 31 969 1993 REMARK 1 REFN ISSN 0041-0101 REMARK 1 PMID 8212049 REMARK 1 DOI 10.1016/0041-0101(93)90256-I REMARK 1 REFERENCE 3 REMARK 1 AUTH D.ZHANG,S.LIANG REMARK 1 TITL ASSIGNMENT OF THE THREE DISULFIDE BRIDGES OF HUWENTOXIN-I,A REMARK 1 TITL 2 NEUROTOXIN FROM THE SPIDER SELENOCOSMIA HUWENA REMARK 1 REF J.PROTEIN CHEM. V. 12 735 1993 REMARK 1 REFN ISSN 0277-8033 REMARK 1 PMID 8136023 REMARK 1 DOI 10.1007/BF01024931 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: NULL REMARK 4 REMARK 4 1QK6 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 10-JUL-99. REMARK 100 THE DEPOSITION ID IS D_1290002799. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 285 REMARK 210 PH : 5.0 REMARK 210 IONIC STRENGTH : 20 REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 10% WATER/90% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : COSY; TOCSY; NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : DMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER 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 : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 REMARK 210 CONFORMERS, SELECTION CRITERIA : STEREOCHEMICAL ENERGY AND RESULT REMARK 210 OF PROCHECK REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 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 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: 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 2 LYS A 13 -69.06 -91.87 REMARK 500 2 CYS A 16 -157.93 54.75 REMARK 500 3 LYS A 13 -63.94 -104.06 REMARK 500 3 CYS A 16 -136.24 -85.98 REMARK 500 4 CYS A 2 -168.64 -114.68 REMARK 500 4 LYS A 13 -61.40 -130.86 REMARK 500 4 CYS A 16 -97.16 -98.89 REMARK 500 5 LYS A 13 -61.26 -128.23 REMARK 500 5 CYS A 16 -163.30 67.55 REMARK 500 6 ASN A 14 68.45 60.38 REMARK 500 6 GLU A 15 67.40 -102.82 REMARK 500 6 CYS A 16 -178.62 -170.33 REMARK 500 7 LYS A 13 -62.34 -132.54 REMARK 500 7 LYS A 32 92.26 -168.76 REMARK 500 8 LYS A 13 -61.26 -108.15 REMARK 500 8 CYS A 16 -160.23 57.61 REMARK 500 9 VAL A 5 151.92 -47.45 REMARK 500 9 ASN A 14 81.81 59.45 REMARK 500 10 LYS A 13 -70.65 -118.49 REMARK 500 10 CYS A 16 -67.96 -101.53 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 20 0.32 SIDE CHAIN REMARK 500 2 ARG A 20 0.32 SIDE CHAIN REMARK 500 3 ARG A 20 0.29 SIDE CHAIN REMARK 500 4 ARG A 20 0.32 SIDE CHAIN REMARK 500 5 ARG A 20 0.30 SIDE CHAIN REMARK 500 6 ARG A 20 0.30 SIDE CHAIN REMARK 500 7 ARG A 20 0.31 SIDE CHAIN REMARK 500 8 ARG A 20 0.31 SIDE CHAIN REMARK 500 9 ARG A 20 0.30 SIDE CHAIN REMARK 500 10 ARG A 20 0.31 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 700 REMARK 700 SHEET REMARK 700 DETERMINATION METHOD: AUTHOR PROVIDED. DBREF 1QK6 A 1 33 UNP P56676 TXH1_SELHU 1 33 SEQRES 1 A 33 ALA CYS LYS GLY VAL PHE ASP ALA CYS THR PRO GLY LYS SEQRES 2 A 33 ASN GLU CYS CYS PRO ASN ARG VAL CYS SER ASP LYS HIS SEQRES 3 A 33 LYS TRP CYS LYS TRP LYS LEU SHEET 1 BS1 3 ASP A 7 CYS A 9 0 SHEET 2 BS1 3 VAL A 21 SER A 23 1 SHEET 3 BS1 3 LYS A 27 LYS A 30 -1 SSBOND 1 CYS A 2 CYS A 17 1555 1555 2.02 SSBOND 2 CYS A 9 CYS A 22 1555 1555 2.02 SSBOND 3 CYS A 16 CYS A 29 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 - 16 20 Bytes