Header list of 1bde.pdb file
Complete list - 16 20 Bytes
HEADER AIDS 07-MAY-98 1BDE
TITLE HELICAL STRUCTURE OF POLYPEPTIDES FROM THE C-TERMINAL HALF OF HIV-1
TITLE 2 VPR, NMR, 20 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: VPR PROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: VPR 50-82;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: RESIDUES 50 - 82 FROM HIV VPR
KEYWDS AIDS, HIV, VIRAL PROTEIN, VPR FRAGMENT, HELIX
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR S.YAO,A.A.AZAD,I.G.MACREADIE,R.S.NORTON
REVDAT 4 16-FEB-22 1BDE 1 REMARK LINK
REVDAT 3 24-FEB-09 1BDE 1 VERSN
REVDAT 2 13-JAN-99 1BDE 3 HET COMPND REMARK TITLE
REVDAT 2 2 3 HETATM SEQADV HEADER TER
REVDAT 2 3 3 LINK SOURCE SEQRES FORMUL
REVDAT 2 4 3 JRNL KEYWDS HELIX CONECT
REVDAT 1 02-DEC-98 1BDE 0
JRNL AUTH S.YAO,A.M.TORRES,A.A.AZAD,I.G.MACREADIE,R.S.NORTON
JRNL TITL SOLUTION STRUCTURE OF PEPTIDES FROM HIV-1 VPR PROTEIN THAT
JRNL TITL 2 CAUSE MEMBRANE PERMEABILIZATION AND GROWTH ARREST.
JRNL REF J.PEPT.SCI. V. 4 426 1998
JRNL REFN ISSN 1075-2617
JRNL PMID 9851370
JRNL DOI 10.1002/(SICI)1099-1387(199811)4:7<426::AID-PSC161>3.0.CO;2-
JRNL DOI 2 J
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.8
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: INITIAL STRUCTURE CALCULATION WAS
REMARK 3 PERFORMED USING DYANA 1.4. THE BEST 100 STRUCTURES WERE FURTHER
REMARK 3 REFINED IN X-PLOR 3.8.
REMARK 4
REMARK 4 1BDE 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_1000171620.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 5.0
REMARK 210 IONIC STRENGTH : 10 MM
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 50% TFE-D3/50% H2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : TOCSY; NOESY; DQFCOSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : DRX600
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : X-PLOR 3.8
REMARK 210 METHOD USED : DISTANCE GEOMETRY AND SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING 2D 1H NMR SPECTROSCOPY.
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 HIS A 71 NE2 HIS A 71 CD2 -0.066
REMARK 500 1 HIS A 78 NE2 HIS A 78 CD2 -0.067
REMARK 500 2 HIS A 78 NE2 HIS A 78 CD2 -0.067
REMARK 500 3 HIS A 71 NE2 HIS A 71 CD2 -0.067
REMARK 500 3 HIS A 78 NE2 HIS A 78 CD2 -0.067
REMARK 500 4 HIS A 71 NE2 HIS A 71 CD2 -0.068
REMARK 500 4 HIS A 78 NE2 HIS A 78 CD2 -0.066
REMARK 500 5 HIS A 71 NE2 HIS A 71 CD2 -0.066
REMARK 500 6 HIS A 71 NE2 HIS A 71 CD2 -0.068
REMARK 500 6 HIS A 78 NE2 HIS A 78 CD2 -0.067
REMARK 500 7 HIS A 71 NE2 HIS A 71 CD2 -0.068
REMARK 500 7 HIS A 78 NE2 HIS A 78 CD2 -0.066
REMARK 500 8 HIS A 71 NE2 HIS A 71 CD2 -0.068
REMARK 500 9 HIS A 71 NE2 HIS A 71 CD2 -0.067
REMARK 500 9 HIS A 78 NE2 HIS A 78 CD2 -0.066
REMARK 500 10 HIS A 71 NE2 HIS A 71 CD2 -0.068
REMARK 500 10 HIS A 78 NE2 HIS A 78 CD2 -0.068
REMARK 500 11 HIS A 71 NE2 HIS A 71 CD2 -0.067
REMARK 500 12 HIS A 71 NE2 HIS A 71 CD2 -0.068
REMARK 500 13 HIS A 71 NE2 HIS A 71 CD2 -0.069
REMARK 500 13 HIS A 78 NE2 HIS A 78 CD2 -0.068
REMARK 500 14 HIS A 71 NE2 HIS A 71 CD2 -0.066
REMARK 500 14 HIS A 78 NE2 HIS A 78 CD2 -0.066
REMARK 500 15 HIS A 71 NE2 HIS A 71 CD2 -0.068
REMARK 500 15 HIS A 78 NE2 HIS A 78 CD2 -0.067
REMARK 500 16 HIS A 71 NE2 HIS A 71 CD2 -0.067
REMARK 500 17 HIS A 78 NE2 HIS A 78 CD2 -0.068
REMARK 500 18 HIS A 71 NE2 HIS A 71 CD2 -0.067
REMARK 500 18 HIS A 78 NE2 HIS A 78 CD2 -0.066
REMARK 500 19 HIS A 71 NE2 HIS A 71 CD2 -0.067
REMARK 500 19 HIS A 78 NE2 HIS A 78 CD2 -0.067
REMARK 500 20 HIS A 71 NE2 HIS A 71 CD2 -0.068
REMARK 500 20 HIS A 78 NE2 HIS A 78 CD2 -0.067
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 ASP A 52 -46.36 -28.00
REMARK 500 1 CYS A 76 9.81 -59.84
REMARK 500 1 ARG A 80 39.30 -74.72
REMARK 500 2 ASP A 52 -54.48 -27.53
REMARK 500 2 ARG A 80 77.83 -118.79
REMARK 500 3 ASP A 52 -124.40 -90.28
REMARK 500 3 CYS A 76 4.84 -66.56
REMARK 500 3 SER A 79 -134.27 -122.29
REMARK 500 4 ASP A 52 -60.25 -29.29
REMARK 500 4 ARG A 80 44.28 32.83
REMARK 500 4 ILE A 81 83.19 -66.62
REMARK 500 5 SER A 79 123.76 134.26
REMARK 500 5 ARG A 80 69.01 -177.57
REMARK 500 7 ASP A 52 -120.58 -135.54
REMARK 500 7 SER A 79 92.32 168.91
REMARK 500 8 ASP A 52 -114.84 -125.79
REMARK 500 8 THR A 53 -35.86 -33.49
REMARK 500 8 SER A 79 155.07 170.01
REMARK 500 8 ILE A 81 -123.48 42.36
REMARK 500 9 ASP A 52 -102.07 -132.97
REMARK 500 9 SER A 79 74.37 83.00
REMARK 500 9 ARG A 80 76.75 -110.31
REMARK 500 10 ASP A 52 -73.56 -88.83
REMARK 500 10 ILE A 74 -64.84 -94.39
REMARK 500 10 SER A 79 105.22 78.51
REMARK 500 11 ASP A 52 -58.04 -27.04
REMARK 500 11 ILE A 74 -70.78 -84.59
REMARK 500 11 SER A 79 117.62 -162.59
REMARK 500 11 ARG A 80 -66.45 -159.81
REMARK 500 12 SER A 79 -46.15 164.76
REMARK 500 13 ASP A 52 -119.40 -125.55
REMARK 500 13 SER A 79 40.77 -171.67
REMARK 500 13 ARG A 80 68.62 31.50
REMARK 500 14 ILE A 74 -61.93 -95.20
REMARK 500 14 HIS A 78 -73.02 -53.21
REMARK 500 14 SER A 79 -165.47 153.35
REMARK 500 15 ASP A 52 -123.40 -102.05
REMARK 500 15 SER A 79 -1.02 161.43
REMARK 500 16 SER A 79 119.63 174.63
REMARK 500 16 ARG A 80 95.94 -161.62
REMARK 500 17 ASP A 52 -100.29 -108.66
REMARK 500 17 ARG A 80 57.67 -115.88
REMARK 500 18 ASP A 52 -73.46 -114.55
REMARK 500 18 SER A 79 14.25 54.60
REMARK 500 18 ILE A 81 74.71 -62.16
REMARK 500 19 ASP A 52 -62.78 69.35
REMARK 500 19 TRP A 54 -71.91 -44.01
REMARK 500 19 SER A 79 63.15 176.82
REMARK 500 19 ARG A 80 25.40 42.70
REMARK 500 20 ASP A 52 -120.51 -118.26
REMARK 500
REMARK 500 THIS ENTRY HAS 51 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 62 0.20 SIDE CHAIN
REMARK 500 1 ARG A 73 0.24 SIDE CHAIN
REMARK 500 1 ARG A 77 0.32 SIDE CHAIN
REMARK 500 1 ARG A 80 0.27 SIDE CHAIN
REMARK 500 2 ARG A 62 0.31 SIDE CHAIN
REMARK 500 2 ARG A 73 0.31 SIDE CHAIN
REMARK 500 2 ARG A 77 0.30 SIDE CHAIN
REMARK 500 2 ARG A 80 0.30 SIDE CHAIN
REMARK 500 3 ARG A 62 0.32 SIDE CHAIN
REMARK 500 3 ARG A 73 0.28 SIDE CHAIN
REMARK 500 3 ARG A 77 0.32 SIDE CHAIN
REMARK 500 3 ARG A 80 0.27 SIDE CHAIN
REMARK 500 4 ARG A 62 0.32 SIDE CHAIN
REMARK 500 4 ARG A 73 0.32 SIDE CHAIN
REMARK 500 4 ARG A 77 0.29 SIDE CHAIN
REMARK 500 4 ARG A 80 0.30 SIDE CHAIN
REMARK 500 5 ARG A 62 0.31 SIDE CHAIN
REMARK 500 5 ARG A 73 0.12 SIDE CHAIN
REMARK 500 5 ARG A 77 0.26 SIDE CHAIN
REMARK 500 5 ARG A 80 0.29 SIDE CHAIN
REMARK 500 6 ARG A 62 0.30 SIDE CHAIN
REMARK 500 6 ARG A 73 0.31 SIDE CHAIN
REMARK 500 6 ARG A 77 0.28 SIDE CHAIN
REMARK 500 6 ARG A 80 0.17 SIDE CHAIN
REMARK 500 7 ARG A 62 0.32 SIDE CHAIN
REMARK 500 7 ARG A 73 0.30 SIDE CHAIN
REMARK 500 7 ARG A 77 0.32 SIDE CHAIN
REMARK 500 7 ARG A 80 0.23 SIDE CHAIN
REMARK 500 8 ARG A 62 0.22 SIDE CHAIN
REMARK 500 8 ARG A 73 0.29 SIDE CHAIN
REMARK 500 8 ARG A 77 0.29 SIDE CHAIN
REMARK 500 8 ARG A 80 0.28 SIDE CHAIN
REMARK 500 9 ARG A 62 0.21 SIDE CHAIN
REMARK 500 9 ARG A 73 0.29 SIDE CHAIN
REMARK 500 9 ARG A 77 0.27 SIDE CHAIN
REMARK 500 9 ARG A 80 0.29 SIDE CHAIN
REMARK 500 10 ARG A 62 0.20 SIDE CHAIN
REMARK 500 10 ARG A 73 0.21 SIDE CHAIN
REMARK 500 10 ARG A 77 0.23 SIDE CHAIN
REMARK 500 10 ARG A 80 0.31 SIDE CHAIN
REMARK 500 11 ARG A 62 0.25 SIDE CHAIN
REMARK 500 11 ARG A 73 0.31 SIDE CHAIN
REMARK 500 11 ARG A 77 0.31 SIDE CHAIN
REMARK 500 11 ARG A 80 0.31 SIDE CHAIN
REMARK 500 12 ARG A 62 0.30 SIDE CHAIN
REMARK 500 12 ARG A 73 0.31 SIDE CHAIN
REMARK 500 12 ARG A 77 0.25 SIDE CHAIN
REMARK 500 12 ARG A 80 0.31 SIDE CHAIN
REMARK 500 13 ARG A 62 0.27 SIDE CHAIN
REMARK 500 13 ARG A 73 0.31 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 79 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1BDE A 50 82 UNP P12520 VPR_HV1N5 50 82
SEQRES 1 A 35 ACE TYR GLY ASP THR TRP ALA GLY VAL GLU ALA ILE ILE
SEQRES 2 A 35 ARG ILE LEU GLN GLN LEU LEU PHE ILE HIS PHE ARG ILE
SEQRES 3 A 35 GLY CYS ARG HIS SER ARG ILE GLY NH2
HET ACE A 50A 6
HET NH2 A 83 3
HETNAM ACE ACETYL GROUP
HETNAM NH2 AMINO GROUP
FORMUL 1 ACE C2 H4 O
FORMUL 1 NH2 H2 N
HELIX 1 H1 THR A 53 HIS A 78 1 26
LINK C ACE A 50A N TYR A 50 1555 1555 1.31
LINK C GLY A 82 N NH2 A 83 1555 1555 1.30
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 - 16 20 Bytes