Header list of 2cdx.pdb file
Complete list - 29 20 Bytes
HEADER CARDIOTOXIN 06-SEP-94 2CDX
TITLE STRUCTURE OF COBRA CARDIOTOXIN CTXI AS DERIVED FROM NUCLEAR MAGNETIC
TITLE 2 RESONANCE SPECTROSCOPY AND DISTANCE GEOMETRY CALCULATIONS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CARDIOTOXIN CTX I;
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
NUMMDL 11
AUTHOR W.JAHNKE,D.F.MIERKE,L.BERESS,H.KESSLER
REVDAT 3 29-NOV-17 2CDX 1 REMARK HELIX
REVDAT 2 24-FEB-09 2CDX 1 VERSN
REVDAT 1 30-NOV-94 2CDX 0
JRNL AUTH W.JAHNKE,D.F.MIERKE,L.BERESS,H.KESSLER
JRNL TITL STRUCTURE OF COBRA CARDIOTOXIN CTX I AS DERIVED FROM NUCLEAR
JRNL TITL 2 MAGNETIC RESONANCE SPECTROSCOPY AND DISTANCE GEOMETRY
JRNL TITL 3 CALCULATIONS.
JRNL REF J.MOL.BIOL. V. 240 445 1994
JRNL REFN ISSN 0022-2836
JRNL PMID 8046750
JRNL DOI 10.1006/JMBI.1994.1460
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DGII
REMARK 3 AUTHORS : HAVEL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2CDX 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_1000177909.
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 : 11
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 ASN A 60 C ASN A 60 OXT 0.140
REMARK 500 2 ASN A 60 C ASN A 60 OXT 0.140
REMARK 500 3 ASN A 60 C ASN A 60 OXT 0.135
REMARK 500 4 ASN A 60 C ASN A 60 OXT 0.140
REMARK 500 5 ASN A 60 C ASN A 60 OXT 0.135
REMARK 500 6 ASN A 60 C ASN A 60 OXT 0.145
REMARK 500 7 ASN A 60 C ASN A 60 OXT 0.140
REMARK 500 8 ASN A 60 C ASN A 60 OXT 0.135
REMARK 500 9 ASN A 60 C ASN A 60 OXT 0.136
REMARK 500 10 ASN A 60 C ASN A 60 OXT 0.135
REMARK 500 11 ASN A 60 C ASN A 60 OXT 0.141
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 ALA A 10 CB - CA - C ANGL. DEV. = 13.2 DEGREES
REMARK 500 1 TYR A 22 CA - CB - CG ANGL. DEV. = 13.8 DEGREES
REMARK 500 1 TYR A 22 CB - CG - CD2 ANGL. DEV. = -4.3 DEGREES
REMARK 500 1 TYR A 22 CB - CG - CD1 ANGL. DEV. = 4.1 DEGREES
REMARK 500 1 ASP A 29 CB - CG - OD2 ANGL. DEV. = -6.4 DEGREES
REMARK 500 1 ARG A 36 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 1 ASP A 40 CB - CG - OD2 ANGL. DEV. = -5.7 DEGREES
REMARK 500 1 ASN A 55 N - CA - C ANGL. DEV. = 18.7 DEGREES
REMARK 500 1 ASP A 57 CB - CG - OD1 ANGL. DEV. = 5.9 DEGREES
REMARK 500 1 ASP A 57 CB - CG - OD2 ANGL. DEV. = -6.2 DEGREES
REMARK 500 1 ARG A 58 NE - CZ - NH1 ANGL. DEV. = 3.6 DEGREES
REMARK 500 1 ARG A 58 NE - CZ - NH2 ANGL. DEV. = -3.2 DEGREES
REMARK 500 2 CYS A 14 CB - CA - C ANGL. DEV. = 8.6 DEGREES
REMARK 500 2 ASP A 29 CB - CG - OD2 ANGL. DEV. = -6.2 DEGREES
REMARK 500 2 ARG A 36 NE - CZ - NH1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 2 ASP A 40 CB - CG - OD1 ANGL. DEV. = 5.5 DEGREES
REMARK 500 2 ASP A 40 CB - CG - OD2 ANGL. DEV. = -5.4 DEGREES
REMARK 500 2 ASP A 57 CB - CG - OD1 ANGL. DEV. = 6.2 DEGREES
REMARK 500 2 ASP A 57 CB - CG - OD2 ANGL. DEV. = -6.4 DEGREES
REMARK 500 2 ARG A 58 NE - CZ - NH1 ANGL. DEV. = 3.9 DEGREES
REMARK 500 3 ALA A 10 N - CA - CB ANGL. DEV. = -10.2 DEGREES
REMARK 500 3 ASP A 29 CB - CG - OD1 ANGL. DEV. = 5.7 DEGREES
REMARK 500 3 ASP A 29 CB - CG - OD2 ANGL. DEV. = -5.7 DEGREES
REMARK 500 3 ARG A 36 CB - CA - C ANGL. DEV. = 12.1 DEGREES
REMARK 500 3 ARG A 36 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 3 ASP A 40 CB - CG - OD1 ANGL. DEV. = 6.0 DEGREES
REMARK 500 3 ASP A 40 CB - CG - OD2 ANGL. DEV. = -6.8 DEGREES
REMARK 500 3 CYS A 42 CB - CA - C ANGL. DEV. = 13.6 DEGREES
REMARK 500 3 CYS A 53 N - CA - CB ANGL. DEV. = -11.1 DEGREES
REMARK 500 3 ASP A 57 CB - CG - OD2 ANGL. DEV. = -5.5 DEGREES
REMARK 500 3 ARG A 58 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 4 CYS A 14 CB - CA - C ANGL. DEV. = 7.7 DEGREES
REMARK 500 4 PHE A 25 CB - CG - CD2 ANGL. DEV. = -4.3 DEGREES
REMARK 500 4 ASP A 29 CB - CG - OD1 ANGL. DEV. = 6.9 DEGREES
REMARK 500 4 ASP A 29 CB - CG - OD2 ANGL. DEV. = -6.7 DEGREES
REMARK 500 4 ARG A 36 CB - CA - C ANGL. DEV. = 12.6 DEGREES
REMARK 500 4 ARG A 36 NE - CZ - NH1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 4 ASP A 40 CB - CG - OD2 ANGL. DEV. = -5.9 DEGREES
REMARK 500 4 CYS A 42 CB - CA - C ANGL. DEV. = 8.6 DEGREES
REMARK 500 4 ASP A 57 CB - CG - OD2 ANGL. DEV. = -5.8 DEGREES
REMARK 500 4 ARG A 58 NE - CZ - NH1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 5 ALA A 10 N - CA - CB ANGL. DEV. = -8.9 DEGREES
REMARK 500 5 CYS A 14 CB - CA - C ANGL. DEV. = 10.0 DEGREES
REMARK 500 5 PRO A 15 N - CA - C ANGL. DEV. = 16.6 DEGREES
REMARK 500 5 ASP A 29 CB - CG - OD1 ANGL. DEV. = 6.6 DEGREES
REMARK 500 5 ASP A 29 CB - CG - OD2 ANGL. DEV. = -6.6 DEGREES
REMARK 500 5 ARG A 36 CB - CA - C ANGL. DEV. = 15.8 DEGREES
REMARK 500 5 ARG A 36 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 5 CYS A 42 CB - CA - C ANGL. DEV. = 7.8 DEGREES
REMARK 500 5 CYS A 53 N - CA - CB ANGL. DEV. = -11.5 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 118 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 CYS A 3 -172.87 76.60
REMARK 500 1 LYS A 5 -156.91 -90.84
REMARK 500 1 SER A 11 165.69 -43.66
REMARK 500 1 LYS A 12 -74.96 -105.99
REMARK 500 1 PRO A 15 174.63 -49.04
REMARK 500 1 ALA A 16 -172.87 32.82
REMARK 500 1 MET A 24 78.67 -63.17
REMARK 500 1 ASP A 29 81.12 -150.76
REMARK 500 1 LEU A 30 -75.98 -45.79
REMARK 500 1 THR A 31 -66.87 -6.71
REMARK 500 1 CYS A 42 105.49 -58.37
REMARK 500 1 PRO A 43 177.92 -50.18
REMARK 500 1 LYS A 50 86.65 -155.27
REMARK 500 1 ASN A 55 -0.80 -30.27
REMARK 500 1 ASP A 57 104.07 -46.27
REMARK 500 1 ARG A 58 16.80 82.27
REMARK 500 2 ILE A 7 139.11 -35.62
REMARK 500 2 ILE A 9 -71.69 -84.63
REMARK 500 2 ALA A 10 137.55 58.76
REMARK 500 2 SER A 11 -143.61 -147.99
REMARK 500 2 LYS A 12 174.98 92.14
REMARK 500 2 PRO A 15 172.20 -52.99
REMARK 500 2 MET A 24 74.93 -69.73
REMARK 500 2 ASP A 29 84.49 -155.47
REMARK 500 2 PRO A 43 -109.40 -11.94
REMARK 500 2 ASN A 45 97.47 -62.66
REMARK 500 2 ASN A 55 36.24 -53.15
REMARK 500 3 LYS A 5 -179.91 -64.63
REMARK 500 3 SER A 11 -178.94 -57.12
REMARK 500 3 LYS A 12 -93.50 -120.97
REMARK 500 3 PRO A 15 157.63 -43.25
REMARK 500 3 MET A 24 76.75 -61.89
REMARK 500 3 LEU A 30 -82.66 -60.57
REMARK 500 3 THR A 31 -52.22 -19.13
REMARK 500 3 CYS A 42 111.91 81.59
REMARK 500 3 PRO A 43 -75.27 -22.03
REMARK 500 3 LYS A 44 101.64 -179.74
REMARK 500 3 ASN A 55 49.03 -67.54
REMARK 500 4 PRO A 8 -68.75 -16.01
REMARK 500 4 ILE A 9 -72.01 -88.18
REMARK 500 4 ALA A 10 152.02 52.77
REMARK 500 4 CYS A 42 114.89 73.28
REMARK 500 4 PRO A 43 170.58 -58.70
REMARK 500 4 LYS A 44 99.11 -64.45
REMARK 500 4 ASN A 45 -157.87 -71.89
REMARK 500 4 SER A 46 -43.46 78.11
REMARK 500 4 LEU A 48 25.68 -156.34
REMARK 500 4 LYS A 50 75.10 -151.62
REMARK 500 4 ASN A 55 6.81 -51.27
REMARK 500 5 ALA A 10 159.20 55.97
REMARK 500
REMARK 500 THIS ENTRY HAS 124 RAMACHANDRAN OUTLIERS.
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 36 0.10 SIDE CHAIN
REMARK 500 6 ARG A 36 0.08 SIDE CHAIN
REMARK 500 9 ARG A 36 0.08 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 2CDX A 1 60 UNP P60304 CTX1_NAJAT 22 81
SEQRES 1 A 60 LEU LYS CYS ASN LYS LEU ILE PRO ILE ALA SER LYS THR
SEQRES 2 A 60 CYS PRO ALA GLY LYS ASN LEU CYS TYR LYS MET PHE MET
SEQRES 3 A 60 MET SER ASP LEU THR ILE PRO VAL LYS ARG GLY CYS ILE
SEQRES 4 A 60 ASP VAL CYS PRO LYS ASN SER LEU LEU VAL LYS TYR VAL
SEQRES 5 A 60 CYS CYS ASN THR ASP ARG CYS ASN
SHEET 1 A 2 LEU A 1 ASN A 4 0
SHEET 2 A 2 LYS A 12 THR A 13 -1
SHEET 1 B 3 LYS A 35 ILE A 39 0
SHEET 2 B 3 LEU A 20 MET A 26 -1
SHEET 3 B 3 VAL A 49 CYS A 54 -1
SSBOND 1 CYS A 3 CYS A 21 1555 1555 1.98
SSBOND 2 CYS A 14 CYS A 38 1555 1555 2.04
SSBOND 3 CYS A 42 CYS A 53 1555 1555 2.00
SSBOND 4 CYS A 54 CYS A 59 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