Header list of 1cre.pdb file
Complete list - 29 201 Bytes
HEADER CARDIOTOXIN 12-MAR-94 1CRE
TITLE CARDIOTOXIN II FROM TAIWAN COBRA VENOM, NAJA NAJA ATRA: STRUCTURE IN
TITLE 2 SOLUTION AND COMPARISION AMONG HOMOLOGOUS CARDIOTOXINS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CARDIOTOXIN II;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: NAJA ATRA;
SOURCE 3 ORGANISM_COMMON: CHINESE COBRA;
SOURCE 4 ORGANISM_TAXID: 8656
KEYWDS CARDIOTOXIN
EXPDTA SOLUTION NMR
AUTHOR R.BHASKARAN,C.C.HUANG,K.D.CHANG,C.YU
REVDAT 6 29-NOV-17 1CRE 1 REMARK HELIX
REVDAT 5 24-FEB-09 1CRE 1 VERSN
REVDAT 4 01-APR-03 1CRE 1 JRNL
REVDAT 3 20-JUL-95 1CRE 1 COMPND
REVDAT 2 15-JAN-95 1CRE 1 COMPND JRNL
REVDAT 1 31-MAY-94 1CRE 0
JRNL AUTH R.BHASKARAN,C.C.HUANG,Y.C.TSAI,G.JAYARAMAN,D.K.CHANG,C.YU
JRNL TITL CARDIOTOXIN II FROM TAIWAN COBRA VENOM, NAJA NAJA ATRA.
JRNL TITL 2 STRUCTURE IN SOLUTION AND COMPARISON AMONG HOMOLOGOUS
JRNL TITL 3 CARDIOTOXINS.
JRNL REF J.BIOL.CHEM. V. 269 23500 1994
JRNL REFN ISSN 0021-9258
JRNL PMID 8089116
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1CRE COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000172476.
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 : 1
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: CLOSE CONTACTS
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 HE1 TYR A 22 HB3 TYR A 51 0.92
REMARK 500 HG22 VAL A 7 HD3 PRO A 8 0.94
REMARK 500 O ASP A 57 H CYS A 59 1.05
REMARK 500 HD22 LEU A 20 HD21 ASN A 55 1.09
REMARK 500 HB3 LYS A 12 H THR A 13 1.19
REMARK 500 HD21 LEU A 20 HB2 ASN A 55 1.20
REMARK 500 HB3 ASP A 57 H ARG A 58 1.23
REMARK 500 H VAL A 7 HD2 PRO A 8 1.29
REMARK 500 HD3 LYS A 23 NH1 ARG A 36 1.39
REMARK 500 O VAL A 49 HE1 TYR A 51 1.40
REMARK 500 H LYS A 2 O ASN A 60 1.46
REMARK 500 HA LEU A 1 C ASN A 60 1.48
REMARK 500 C LYS A 50 HD1 TYR A 51 1.56
REMARK 500 O ASN A 19 HD22 ASN A 60 1.57
REMARK 500 HG2 LYS A 18 O CYS A 38 1.58
REMARK 500 O VAL A 7 HE1 PHE A 10 1.59
REMARK 500 O ASP A 57 N CYS A 59 1.63
REMARK 500 N LYS A 2 O ASN A 60 1.63
REMARK 500 C LEU A 1 O ASN A 60 1.77
REMARK 500 CA LEU A 1 O ASN A 60 1.89
REMARK 500 O VAL A 7 CE1 PHE A 10 2.03
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 LEU A 6 -144.42 66.33
REMARK 500 VAL A 7 -51.40 -126.13
REMARK 500 LEU A 9 -40.23 -134.42
REMARK 500 PHE A 10 177.72 59.90
REMARK 500 TYR A 11 -90.06 -140.94
REMARK 500 LYS A 12 -113.05 158.24
REMARK 500 ALA A 16 135.87 87.88
REMARK 500 ASN A 19 -23.09 -154.83
REMARK 500 PHE A 25 -166.11 -160.63
REMARK 500 SER A 28 -60.92 -158.16
REMARK 500 ASN A 29 -61.51 -123.75
REMARK 500 LEU A 30 59.50 -146.98
REMARK 500 THR A 31 72.12 54.56
REMARK 500 LYS A 44 164.41 70.59
REMARK 500 ASN A 45 -131.50 -157.57
REMARK 500 SER A 46 -130.38 178.74
REMARK 500 ALA A 47 -23.86 -144.23
REMARK 500 ASN A 55 42.05 -159.69
REMARK 500 THR A 56 94.22 -162.40
REMARK 500 ASP A 57 -133.29 63.78
REMARK 500 ARG A 58 -11.61 -14.14
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 ARG A 36 0.16 SIDE CHAIN
REMARK 500 ARG A 58 0.32 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1CRF RELATED DB: PDB
DBREF 1CRE A 1 60 UNP P01442 CTX2_NAJAT 22 81
SEQRES 1 A 60 LEU LYS CYS ASN LYS LEU VAL PRO LEU PHE TYR LYS THR
SEQRES 2 A 60 CYS PRO ALA GLY LYS ASN LEU CYS TYR LYS MET PHE MET
SEQRES 3 A 60 VAL SER ASN LEU THR VAL PRO VAL LYS ARG GLY CYS ILE
SEQRES 4 A 60 ASP VAL CYS PRO LYS ASN SER ALA LEU VAL LYS TYR VAL
SEQRES 5 A 60 CYS CYS ASN THR ASP ARG CYS ASN
SHEET 1 S1 2 LYS A 2 ASN A 4 0
SHEET 2 S1 2 TYR A 11 THR A 13 -1
SHEET 1 S2 3 LEU A 20 PHE A 25 0
SHEET 2 S2 3 LYS A 35 ILE A 39 -1
SHEET 3 S2 3 LYS A 50 CYS A 54 -1
SSBOND 1 CYS A 3 CYS A 21 1555 1555 2.02
SSBOND 2 CYS A 14 CYS A 38 1555 1555 2.02
SSBOND 3 CYS A 42 CYS A 53 1555 1555 2.02
SSBOND 4 CYS A 54 CYS A 59 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
Complete list - 29 201 Bytes