Header list of 1bh4.pdb file
Complete list - 12 20 Bytes
HEADER CYCLIC PEPTIDE 12-JUN-98 1BH4
TITLE CIRCULIN A FROM CHASSALIA PARVIFLORA, NMR, 12 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CIRCULIN A;
COMPND 3 CHAIN: A
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: CHASSALIA PARVIFLORA;
SOURCE 3 ORGANISM_TAXID: 58431
KEYWDS CYCLIC PEPTIDE, CYSTINE KNOT, ANTI-HIV ACTIVITY
EXPDTA SOLUTION NMR
NUMMDL 12
AUTHOR N.L.DALY,A.KOLTAY,D.J.CRAIK
REVDAT 3 12-AUG-20 1BH4 1 REMARK HELIX LINK ATOM
REVDAT 2 24-FEB-09 1BH4 1 VERSN
REVDAT 1 15-JUN-99 1BH4 0
JRNL AUTH N.L.DALY,A.KOLTAY,K.R.GUSTAFSON,M.R.BOYD,J.R.CASAS-FINET,
JRNL AUTH 2 D.J.CRAIK
JRNL TITL SOLUTION STRUCTURE BY NMR OF CIRCULIN A: A MACROCYCLIC
JRNL TITL 2 KNOTTED PEPTIDE HAVING ANTI-HIV ACTIVITY.
JRNL REF J.MOL.BIOL. V. 285 333 1999
JRNL REFN ISSN 0022-2836
JRNL PMID 9878410
JRNL DOI 10.1006/JMBI.1998.2276
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE
REMARK 3 JRNL CITATION ABOVE.
REMARK 4
REMARK 4 1BH4 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_1000171750.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 285
REMARK 210 PH : 3.5
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : 10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; TOCSY; COSY; E-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : ARX500
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : X-PLOR 3.1
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 12
REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING 2D NMR EXPERIMENTS.
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 400
REMARK 400 COMPOUND
REMARK 400
REMARK 400 THE CIRCULIN A IS CYCLIC PEPTIDE, A MEMBER OF ANTIMICROBIAL,
REMARK 400 ANTITUMOR CLASS.
REMARK 400
REMARK 400 GROUP: 1
REMARK 400 NAME: CIRCULIN A
REMARK 400 CHAIN: A
REMARK 400 COMPONENT_1: PEPTIDE LIKE POLYMER
REMARK 400 DESCRIPTION: 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 TRP A 7 CD1 - NE1 - CE2 ANGL. DEV. = 7.4 DEGREES
REMARK 500 1 TRP A 7 NE1 - CE2 - CZ2 ANGL. DEV. = 6.7 DEGREES
REMARK 500 2 TRP A 7 CD1 - NE1 - CE2 ANGL. DEV. = 7.4 DEGREES
REMARK 500 2 TRP A 7 NE1 - CE2 - CZ2 ANGL. DEV. = 6.7 DEGREES
REMARK 500 3 TRP A 7 CD1 - NE1 - CE2 ANGL. DEV. = 7.3 DEGREES
REMARK 500 3 TRP A 7 NE1 - CE2 - CZ2 ANGL. DEV. = 6.6 DEGREES
REMARK 500 4 TRP A 7 CD1 - NE1 - CE2 ANGL. DEV. = 7.3 DEGREES
REMARK 500 4 TRP A 7 NE1 - CE2 - CZ2 ANGL. DEV. = 6.8 DEGREES
REMARK 500 5 TRP A 7 CG - CD1 - NE1 ANGL. DEV. = -6.0 DEGREES
REMARK 500 5 TRP A 7 CD1 - NE1 - CE2 ANGL. DEV. = 7.4 DEGREES
REMARK 500 5 TRP A 7 NE1 - CE2 - CZ2 ANGL. DEV. = 6.7 DEGREES
REMARK 500 6 TRP A 7 CG - CD1 - NE1 ANGL. DEV. = -6.0 DEGREES
REMARK 500 6 TRP A 7 CD1 - NE1 - CE2 ANGL. DEV. = 7.4 DEGREES
REMARK 500 7 TRP A 7 CD1 - NE1 - CE2 ANGL. DEV. = 7.3 DEGREES
REMARK 500 8 TRP A 7 CG - CD1 - NE1 ANGL. DEV. = -6.0 DEGREES
REMARK 500 8 TRP A 7 CD1 - NE1 - CE2 ANGL. DEV. = 7.4 DEGREES
REMARK 500 8 TRP A 7 NE1 - CE2 - CZ2 ANGL. DEV. = 6.6 DEGREES
REMARK 500 9 TRP A 7 CD1 - NE1 - CE2 ANGL. DEV. = 7.3 DEGREES
REMARK 500 9 TRP A 7 NE1 - CE2 - CZ2 ANGL. DEV. = 6.7 DEGREES
REMARK 500 10 TRP A 7 CG - CD1 - NE1 ANGL. DEV. = -6.0 DEGREES
REMARK 500 10 TRP A 7 CD1 - NE1 - CE2 ANGL. DEV. = 7.4 DEGREES
REMARK 500 10 TRP A 7 NE1 - CE2 - CZ2 ANGL. DEV. = 6.6 DEGREES
REMARK 500 11 TRP A 7 CD1 - NE1 - CE2 ANGL. DEV. = 7.4 DEGREES
REMARK 500 11 TRP A 7 NE1 - CE2 - CZ2 ANGL. DEV. = 6.7 DEGREES
REMARK 500 12 TRP A 7 CG - CD1 - NE1 ANGL. DEV. = -6.0 DEGREES
REMARK 500 12 TRP A 7 CD1 - NE1 - CE2 ANGL. DEV. = 7.4 DEGREES
REMARK 500 12 TRP A 7 NE1 - CE2 - CZ2 ANGL. DEV. = 6.7 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 1 GLU A 3 -171.77 174.91
REMARK 500 1 ILE A 11 -74.77 -122.95
REMARK 500 1 LYS A 22 42.25 38.33
REMARK 500 1 CYS A 24 56.12 -99.88
REMARK 500 1 ARG A 26 40.72 -94.13
REMARK 500 2 GLU A 3 -165.38 172.02
REMARK 500 2 CYS A 5 34.79 -141.85
REMARK 500 2 SER A 12 -110.78 -80.13
REMARK 500 2 ALA A 13 -2.18 60.14
REMARK 500 2 LYS A 22 39.50 38.44
REMARK 500 2 CYS A 24 67.22 -102.68
REMARK 500 2 ARG A 26 39.24 -98.97
REMARK 500 3 GLU A 3 -166.34 174.79
REMARK 500 3 CYS A 10 -167.54 -76.22
REMARK 500 3 ILE A 11 -57.58 -136.54
REMARK 500 3 SER A 12 -83.89 -59.27
REMARK 500 3 ALA A 13 -15.12 67.91
REMARK 500 3 LYS A 22 38.88 36.27
REMARK 500 3 ARG A 26 42.11 -95.03
REMARK 500 4 GLU A 3 -165.78 177.34
REMARK 500 4 SER A 4 143.89 -35.29
REMARK 500 4 ILE A 8 114.18 -160.91
REMARK 500 4 ILE A 11 -59.19 -134.73
REMARK 500 4 LYS A 22 47.64 38.82
REMARK 500 4 CYS A 24 54.89 -92.15
REMARK 500 4 ARG A 26 41.70 -89.65
REMARK 500 5 GLU A 3 -163.56 175.64
REMARK 500 5 LEU A 15 45.61 -91.80
REMARK 500 5 LYS A 22 44.04 37.09
REMARK 500 5 CYS A 24 42.85 -95.46
REMARK 500 5 ARG A 26 33.99 -90.52
REMARK 500 6 GLU A 3 -167.66 170.96
REMARK 500 6 SER A 4 146.48 -36.96
REMARK 500 6 LEU A 15 -83.84 -66.76
REMARK 500 6 ASN A 21 56.03 39.78
REMARK 500 7 GLU A 3 -168.82 177.75
REMARK 500 7 ASN A 21 76.34 50.47
REMARK 500 7 LYS A 22 40.58 35.60
REMARK 500 7 CYS A 24 56.55 -107.20
REMARK 500 7 ARG A 26 39.55 -93.46
REMARK 500 8 GLU A 3 -167.72 175.73
REMARK 500 8 LEU A 15 -80.37 -67.53
REMARK 500 8 ASN A 21 73.88 49.08
REMARK 500 8 LYS A 22 47.49 36.01
REMARK 500 8 CYS A 24 45.80 -102.39
REMARK 500 8 ARG A 26 36.85 -90.71
REMARK 500 9 GLU A 3 -159.35 171.80
REMARK 500 9 SER A 4 141.72 -35.66
REMARK 500 9 SER A 12 -104.41 -73.84
REMARK 500 9 ALA A 13 -9.47 64.94
REMARK 500
REMARK 500 THIS ENTRY HAS 70 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1BH4 A 4 30 UNP P56871 CIRA_CHAPA 1 27
SEQRES 1 A 30 CYS GLY GLU SER CYS VAL TRP ILE PRO CYS ILE SER ALA
SEQRES 2 A 30 ALA LEU GLY CYS SER CYS LYS ASN LYS VAL CYS TYR ARG
SEQRES 3 A 30 ASN GLY ILE PRO
SSBOND 1 CYS A 1 CYS A 17 1555 1555 2.02
SSBOND 2 CYS A 5 CYS A 19 1555 1555 2.02
SSBOND 3 CYS A 10 CYS A 24 1555 1555 2.02
LINK N CYS A 1 C PRO A 30 1555 1555 1.31
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 - 12 20 Bytes