HEADER VIRAL PROTEIN 09-MAY-07 2PV6
TITLE HIV-1 GP41 MEMBRANE PROXIMAL ECTODOMAIN REGION PEPTIDE IN DPC MICELLE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ENVELOPE GLYCOPROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: RESIDUES 662-683;
COMPND 5 SYNONYM: ENV POLYPROTEIN;
COMPND 6 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1;
SOURCE 3 ORGANISM_TAXID: 11676;
SOURCE 4 STRAIN: HXB2;
SOURCE 5 GENE: ENV;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET30A
KEYWDS KINKED HELIX, VIRAL PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 17
AUTHOR Z.-Y.J.SUN,K.J.OH,M.KIM,E.L.REINHERZ,G.WAGNER
REVDAT 3 16-MAR-22 2PV6 1 REMARK
REVDAT 2 24-FEB-09 2PV6 1 VERSN
REVDAT 1 18-MAR-08 2PV6 0
JRNL AUTH Z.Y.SUN,K.J.OH,M.KIM,J.YU,V.BRUSIC,L.SONG,Z.QIAO,J.H.WANG,
JRNL AUTH 2 G.WAGNER,E.L.REINHERZ
JRNL TITL HIV-1 BROADLY NEUTRALIZING ANTIBODY EXTRACTS ITS EPITOPE
JRNL TITL 2 FROM A KINKED GP41 ECTODOMAIN REGION ON THE VIRAL MEMBRANE
JRNL REF IMMUNITY V. 28 52 2008
JRNL REFN ISSN 1074-7613
JRNL PMID 18191596
JRNL DOI 10.1016/J.IMMUNI.2007.11.018
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : PROSA 6.0, X-PLOR XPLOR-NIH-2.9.7
REMARK 3 AUTHORS : GUNTERT (PROSA), BRUNGER, SCHWIETERS (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL OF
REMARK 3 331 NOE RESTRAINTS, 10 HYDROGEN BOND CONSTRAINTS, AND 34
REMARK 3 DIHYDRAL ANGLE RESTRAINTS.
REMARK 4
REMARK 4 2PV6 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-MAY-07.
REMARK 100 THE DEPOSITION ID IS D_1000042808.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 308
REMARK 210 PH : 6.6
REMARK 210 IONIC STRENGTH : NO SALT
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1MM U-15N,13C MPER + 100MM D38
REMARK 210 DPC, 90% H2O/10% D2O; 1MM U-15N
REMARK 210 MPER + 100MM D38 DPC, 90% H2O/10%
REMARK 210 D2O; 1MM UNLABELED MPER + 100MM
REMARK 210 D38 DPC, 100% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : TRIPLE RESONANCE BACKBONE
REMARK 210 EXPERIMENTS; 3D_13C-SEPARATED_
REMARK 210 NOESY; 3D_15N-SEPARATED_NOESY;
REMARK 210 2D NOESY; HNHA; HNHB; 3D_15N-
REMARK 210 SEPARATED N(H)-NH NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 750 MHZ; 600 MHZ; 500 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE; INOVA
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER; VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CARA 1.8.2, CYANA 2.1, X-PLOR
REMARK 210 XPLOR-NIH-2.9.7, TALOS
REMARK 210 2003.027.13.05
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 20
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 17
REMARK 210 CONFORMERS, SELECTION CRITERIA : 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 : 1
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 O ILE A 675 HD1 TRP A 678 1.45
REMARK 500 O ILE A 675 CD1 TRP A 678 2.12
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 LEU A 679 -9.95 -55.79
REMARK 500 2 LEU A 679 -8.80 -53.11
REMARK 500 3 LEU A 679 -7.01 -52.44
REMARK 500 4 LEU A 679 -9.24 -53.14
REMARK 500 5 LEU A 679 -9.21 -51.99
REMARK 500 6 ASP A 664 -175.40 -55.31
REMARK 500 6 LYS A 665 -13.70 -45.23
REMARK 500 6 LEU A 679 -8.74 -52.43
REMARK 500 7 LEU A 679 -8.63 -54.45
REMARK 500 8 ASP A 664 -175.26 -55.29
REMARK 500 8 LYS A 665 -13.15 -44.64
REMARK 500 8 LEU A 679 -8.47 -53.57
REMARK 500 9 ASP A 664 -175.47 -55.65
REMARK 500 9 LYS A 665 -13.12 -45.31
REMARK 500 9 LEU A 679 -5.74 -53.44
REMARK 500 10 LEU A 679 -9.07 -52.56
REMARK 500 11 PHE A 673 45.22 -86.92
REMARK 500 11 LEU A 679 -8.01 -52.76
REMARK 500 12 LEU A 663 123.35 62.26
REMARK 500 12 LEU A 679 -9.11 -51.87
REMARK 500 13 LEU A 663 102.38 54.03
REMARK 500 13 LEU A 679 -8.98 -52.05
REMARK 500 14 LEU A 663 100.30 53.67
REMARK 500 14 LEU A 679 -7.23 -53.50
REMARK 500 15 LEU A 679 -7.45 -54.56
REMARK 500 16 LEU A 679 -8.79 -52.30
REMARK 500 17 LEU A 663 112.77 56.47
REMARK 500
REMARK 500 REMARK: NULL
DBREF 2PV6 A 662 683 UNP P04578 ENV_HV1H2 662 683
SEQRES 1 A 22 GLU LEU ASP LYS TRP ALA SER LEU TRP ASN TRP PHE ASN
SEQRES 2 A 22 ILE THR ASN TRP LEU TRP TYR ILE LYS
HELIX 1 1 LEU A 663 PHE A 673 1 11
HELIX 2 2 ASN A 674 LEU A 679 1 6
HELIX 3 3 TRP A 680 LYS A 683 5 4
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
(ATOM LINES ARE NOT SHOWN.)
END
