Header list of 1esx.pdb file
Complete list - 10 20 Bytes
HEADER VIRAL PROTEIN 11-APR-00 1ESX
TITLE 1H, 15N AND 13C STRUCTURE OF THE HIV-1 REGULATORY PROTEIN VPR :
TITLE 2 COMPARISON WITH THE N-AND C-TERMINAL DOMAIN STRUCTURE, (1-51)VPR AND
TITLE 3 (52-96)VPR
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: VPR PROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: VIRAL PROTEIN OF REGULATION;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THIS SEQUENCE HAS BEEN OBTAINED BY SOLID PHASE
SOURCE 4 SYNTHESIS. THE SEQUENCE OF THIS PROTEIN IS NATURALLY FOUND IN HUMAN
SOURCE 5 IMMUNODEFICIENCY VIRUS TYPE 1 (HIV-1).
KEYWDS HELIX, AMPHIPATIC, TURN, VIRAL PROTEIN
EXPDTA SOLUTION NMR
AUTHOR K.WECKER,N.MORELLET,S.BOUAZIZ,B.ROQUES
REVDAT 5 27-MAR-13 1ESX 1 REMARK VERSN
REVDAT 4 24-FEB-09 1ESX 1 VERSN
REVDAT 3 01-APR-03 1ESX 1 JRNL
REVDAT 2 30-OCT-02 1ESX 1 JRNL
REVDAT 1 11-APR-01 1ESX 0
JRNL AUTH K.WECKER,N.MORELLET,S.BOUAZIZ,B.P.ROQUES
JRNL TITL NMR STRUCTURE OF THE HIV-1 REGULATORY PROTEIN VPR IN
JRNL TITL 2 H2O/TRIFLUOROETHANOL. COMPARISON WITH THE VPR N-TERMINAL
JRNL TITL 3 (1-51) AND C-TERMINAL (52-96) DOMAINS.
JRNL REF EUR.J.BIOCHEM. V. 269 3779 2002
JRNL REFN ISSN 0014-2956
JRNL PMID 12153575
JRNL DOI 10.1046/J.1432-1033.2002.03067.X
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DISCOVER 98.0
REMARK 3 AUTHORS : MSI
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE IS BASED ON A TOTAL OF
REMARK 3 1420 DISTANCE CONSTRAINTS
REMARK 4
REMARK 4 1ESX COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 13-APR-00.
REMARK 100 THE RCSB ID CODE IS RCSB010865.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 323; 313
REMARK 210 PH : 3.4; 3.4
REMARK 210 IONIC STRENGTH : 0; 0
REMARK 210 PRESSURE : AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 1 MM VPR 15N, 13C ; 10 MM DTT ;
REMARK 210 HMDS ; 70 % H2O ; 30 % TFE
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; HSQC (15N,
REMARK 210 13C); HSQC-NOESY (15N, 13C); HSQC
REMARK 210 -TOCSY(15N, 13C)
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DISCOVER 98.0, XWINNMR 2.1
REMARK 210 METHOD USED : SIMULATED ANNEALING, MOLECULAR
REMARK 210 DYNAMICS, MINIMISATIONS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 20
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH ACCEPTABLE
REMARK 210 COVALENT GEOMETRY,STRUCTURES WITH
REMARK 210 FAVORABLE NON-BOND ENERGY,
REMARK 210 STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS,STRUCTURES
REMARK 210 WITH THE LOWEST ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 20
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D
REMARK 210 HOMONUCLEAR TECHNIQUES, 2D HETERONUCLEAR TECHNIQUES AND
REMARK 210 RELAXATION 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 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 GLU A 2 CD GLU A 2 OE2 0.111
REMARK 500 GLU A 6 CD GLU A 6 OE2 0.112
REMARK 500 GLU A 13 CD GLU A 13 OE2 0.112
REMARK 500 GLU A 21 CD GLU A 21 OE2 0.112
REMARK 500 GLU A 24 CD GLU A 24 OE2 0.112
REMARK 500 GLU A 25 CD GLU A 25 OE2 0.111
REMARK 500 GLU A 29 CD GLU A 29 OE2 0.112
REMARK 500 GLU A 48 CD GLU A 48 OE2 0.112
REMARK 500 GLU A 58 CD GLU A 58 OE2 0.112
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 ARG A 87 CB - CA - C ANGL. DEV. = 13.8 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 GLU A 6 -48.58 -161.34
REMARK 500 GLN A 8 -54.44 -153.83
REMARK 500 PRO A 14 36.79 -64.80
REMARK 500 TYR A 15 -125.50 -143.41
REMARK 500 ASN A 16 -126.34 55.95
REMARK 500 ARG A 36 -68.28 -100.98
REMARK 500 ILE A 37 97.70 -2.12
REMARK 500 TRP A 38 -79.14 -147.37
REMARK 500 GLU A 48 -73.74 -69.68
REMARK 500 THR A 55 -57.15 -145.84
REMARK 500 HIS A 78 54.09 -91.11
REMARK 500 SER A 79 -58.05 -161.12
REMARK 500 ILE A 84 42.19 -106.82
REMARK 500 SER A 94 86.97 -55.43
REMARK 500 LYS A 95 -63.96 -140.94
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 TYR A 50 0.12 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CHIRAL CENTERS
REMARK 500
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE
REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)
REMARK 500
REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS
REMARK 500 PHE A 34 21.5 L L OUTSIDE RANGE
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1ESX A 1 96 UNP Q73369 Q73369_9HIV1 1 96
SEQRES 1 A 96 MET GLU GLN ALA PRO GLU ASP GLN GLY PRO GLN ARG GLU
SEQRES 2 A 96 PRO TYR ASN ASP TRP THR LEU GLU LEU LEU GLU GLU LEU
SEQRES 3 A 96 LYS ASN GLU ALA VAL ARG HIS PHE PRO ARG ILE TRP LEU
SEQRES 4 A 96 HIS SER LEU GLY GLN HIS ILE TYR GLU THR TYR GLY ASP
SEQRES 5 A 96 THR TRP THR GLY VAL GLU ALA LEU ILE ARG ILE LEU GLN
SEQRES 6 A 96 GLN LEU LEU PHE ILE HIS PHE ARG ILE GLY CYS ARG HIS
SEQRES 7 A 96 SER ARG ILE GLY ILE ILE GLN GLN ARG ARG THR ARG ASN
SEQRES 8 A 96 GLY ALA SER LYS SER
HELIX 1 1 ASN A 16 HIS A 33 1 18
HELIX 2 2 TRP A 38 TYR A 50 1 13
HELIX 3 3 THR A 55 ILE A 81 1 27
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 - 10 20 Bytes