Header list of 1vyc.pdb file
Complete list - 21 201 Bytes
HEADER NEUROTOXIN 26-APR-04 1VYC TITLE NEUROTOXIN FROM BUNGARUS CANDIDUS COMPND MOL_ID: 1; COMPND 2 MOLECULE: BUCAIN; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: NEUROTOXIN; COMPND 5 OTHER_DETAILS: BELONGS TO THE SNAKE TOXIN FAMILY, ORPHAN GROUP III COMPND 6 SUBFAMILY SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS CANDIDUS; SOURCE 3 ORGANISM_COMMON: MALAYSIAN KRAIT; SOURCE 4 ORGANISM_TAXID: 92438; SOURCE 5 OTHER_DETAILS: MALAYSIAN KRAIT KEYWDS SNAKE NEUROTOXIN, NEUROTOXIN EXPDTA SOLUTION NMR; THEORETICAL MODEL MDLTYP MINIMIZED AVERAGE AUTHOR G.GOPINATH REVDAT 4 21-AUG-19 1VYC 1 REMARK REVDAT 3 31-JAN-18 1VYC 1 TITLE REMARK REVDAT 2 24-FEB-09 1VYC 1 VERSN REVDAT 1 03-JUN-04 1VYC 0 JRNL AUTH G.GOPINATH JRNL TITL STRUCTURE OF NEUROTOXIN FROM BUNGARUS CANDIDUS JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : SWISS-PDBVIEWER REMARK 3 AUTHORS : NICHOLAS GUEX REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: TORSTEN SCHWEDE, NICOLAS GUEX & MANUEL REMARK 3 C. PEITSCH REMARK 4 REMARK 4 1VYC COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 26-APR-04. REMARK 100 THE DEPOSITION ID IS D_1290015073. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303; 303 REMARK 210 PH : 5.8; 4.8 REMARK 210 IONIC STRENGTH : NULL; NULL REMARK 210 PRESSURE : NULL; NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : COSY; DQF-COSY; TOCSY; NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ REMARK 210 SPECTROMETER MODEL : AM; 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 : 20 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : MINIMIZED AVERAGE STRUCTURE REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: MEAN STRUCTURE. THE STRUCTURE WAS DETERMINED USING 2D 1H REMARK 210 -NMR 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 220 REMARK 220 EXPERIMENTAL DETAILS REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING REMARK 220 REMARK 220 REMARK: THIS THEORETICAL MODEL ENTRY WAS NOT ANNOTATED AND NOT REMARK 220 VALIDATED BY THE WWPDB STAFF AND THEREFORE MAY NOT CONFORM REMARK 220 TO THE PDB FORMAT. REMARK 225 REMARK 225 THEORETICAL MODEL REMARK 225 THE COORDINATES IN THIS ENTRY REPRESENT A MODEL STRUCTURE. REMARK 225 PROTEIN DATA BANK CONVENTIONS REQUIRE THAT CRYST1 AND REMARK 225 SCALE RECORDS BE INCLUDED, BUT THE VALUES ON THESE REMARK 225 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 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 ARG A 1 NE - CZ - NH2 ANGL. DEV. = 4.6 DEGREES 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 ALA A 10 132.54 59.29 REMARK 500 ASN A 11 -107.81 170.63 REMARK 500 GLU A 12 143.44 -179.33 REMARK 500 SER A 19 48.72 -44.44 REMARK 500 ILE A 30 88.72 -65.94 REMARK 500 PRO A 33 -7.27 -54.46 REMARK 500 SER A 34 -55.78 -122.51 REMARK 500 LYS A 36 -172.96 165.37 REMARK 500 GLU A 37 107.39 -165.86 REMARK 500 LYS A 60 178.16 173.07 REMARK 500 LYS A 62 25.07 46.98 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 ALA A 10 ASN A 11 147.27 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY REMARK 500 REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 500 I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI ANGLE REMARK 500 ALA A 10 15.36 REMARK 500 REMARK 500 REMARK: NULL DBREF 1VYC A 1 65 UNP P83346 BCIN_BUNCA 1 65 SEQRES 1 A 65 ARG LYS CYS LEU ILE LYS TYR SER GLN ALA ASN GLU SER SEQRES 2 A 65 SER LYS THR CYS PRO SER GLY GLN LEU LEU CYS LEU LYS SEQRES 3 A 65 LYS TRP GLU ILE GLY ASN PRO SER GLY LYS GLU VAL LYS SEQRES 4 A 65 ARG GLY CYS VAL ALA THR CYS PRO LYS PRO TRP LYS ASN SEQRES 5 A 65 GLU ILE ILE GLN CYS CYS ALA LYS ASP LYS CYS ASN ALA SHEET 1 AA 2 LYS A 2 ILE A 5 0 SHEET 2 AA 2 SER A 13 THR A 16 -1 O SER A 13 N ILE A 5 SHEET 1 AB 3 VAL A 38 VAL A 43 0 SHEET 2 AB 3 LEU A 23 TRP A 28 -1 O LEU A 23 N VAL A 43 SHEET 3 AB 3 ILE A 55 CYS A 58 -1 O GLN A 56 N LYS A 26 SSBOND 1 CYS A 17 CYS A 42 1555 1555 2.04 SSBOND 2 CYS A 46 CYS A 57 1555 1555 2.04 SSBOND 3 CYS A 58 CYS A 63 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
Complete list - 21 201 Bytes