Header list of 1wbr.pdb file
Complete list - 2 20 Bytes
HEADER IMMUNOGLOBULIN FOLD 20-DEC-96 1WBR
TITLE SOLUTION STRUCTURE OF THE HUMAN CD4 (403-419) RECEPTOR PEPTIDE, NMR,
TITLE 2 32 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CD4 RECEPTOR;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: 403 - 419;
COMPND 5 SYNONYM: CD4, 403- 419;
COMPND 6 ENGINEERED: YES;
COMPND 7 MUTATION: YES;
COMPND 8 OTHER_DETAILS: CHEMICALLY SYNTHESIZED
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606
KEYWDS IMMUNOGLOBULIN FOLD, CD4(403-419) RECEPTOR PEPTIDE, HIV, VPU
EXPDTA SOLUTION NMR
NUMMDL 32
AUTHOR D.WILLBOLD,P.ROESCH
REVDAT 3 02-MAR-22 1WBR 1 REMARK LINK
REVDAT 2 24-FEB-09 1WBR 1 VERSN
REVDAT 1 12-MAR-97 1WBR 0
JRNL AUTH D.WILLBOLD,P.ROSCH
JRNL TITL SOLUTION STRUCTURE OF THE HUMAN CD4 (403-419) RECEPTOR
JRNL TITL 2 PEPTIDE.
JRNL REF J.BIOMED.SCI. V. 3 435 1996
JRNL REFN ISSN 1021-7770
JRNL PMID 11725124
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1WBR 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_1000177174.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY (150 MS MIXING TIME)
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AMX600
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NDEE, X-PLOR
REMARK 210 METHOD USED : SIMULATED ANNEALING, RESTRAINED
REMARK 210 MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 32
REMARK 210 CONFORMERS, SELECTION CRITERIA : ENERGY, AGREEMENT WITH
REMARK 210 EXPERIMENTAL DATA
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: 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 405 34.20 -85.33
REMARK 500 1 ARG A 406 -70.01 -106.86
REMARK 500 1 GLU A 416 -72.24 -43.56
REMARK 500 2 GLU A 405 31.99 -85.03
REMARK 500 2 SER A 415 107.42 -57.69
REMARK 500 3 ARG A 406 68.59 -57.06
REMARK 500 3 LYS A 411 34.76 -95.92
REMARK 500 4 GLU A 405 33.63 -85.78
REMARK 500 4 LYS A 417 81.56 35.50
REMARK 500 4 LYS A 418 -164.45 -161.98
REMARK 500 5 GLU A 405 32.57 -85.12
REMARK 500 5 ILE A 410 -105.86 -76.26
REMARK 500 5 LYS A 411 44.54 -82.51
REMARK 500 5 LYS A 417 58.26 -101.90
REMARK 500 5 LYS A 418 93.57 -170.50
REMARK 500 6 ARG A 406 -66.02 -105.55
REMARK 500 6 LYS A 411 33.94 -95.10
REMARK 500 6 LYS A 417 91.21 57.77
REMARK 500 6 LYS A 418 72.49 -167.46
REMARK 500 7 GLU A 405 32.44 -84.18
REMARK 500 7 ARG A 406 -60.60 -104.40
REMARK 500 7 ILE A 410 -112.03 -77.14
REMARK 500 7 LYS A 411 46.31 -76.45
REMARK 500 7 GLU A 416 40.26 -78.92
REMARK 500 8 GLU A 405 35.10 -84.09
REMARK 500 8 ILE A 410 -103.32 -75.66
REMARK 500 8 LYS A 411 43.24 -83.67
REMARK 500 8 LYS A 418 -157.31 -165.78
REMARK 500 9 LYS A 411 32.46 -94.92
REMARK 500 9 LYS A 418 87.46 -169.40
REMARK 500 10 GLU A 405 31.40 -83.82
REMARK 500 10 ARG A 406 -65.56 -106.93
REMARK 500 11 ARG A 406 -64.23 -103.79
REMARK 500 12 GLU A 405 30.71 -84.75
REMARK 500 12 ARG A 406 -65.70 -106.41
REMARK 500 12 LYS A 417 74.92 56.58
REMARK 500 13 GLU A 405 36.49 -85.08
REMARK 500 13 LYS A 411 30.82 -95.11
REMARK 500 13 LYS A 418 90.80 -177.03
REMARK 500 14 ARG A 406 -70.07 -106.98
REMARK 500 15 ARG A 406 -60.13 -104.21
REMARK 500 16 GLU A 405 32.61 -85.50
REMARK 500 16 ILE A 410 -114.28 -77.67
REMARK 500 16 LYS A 411 45.13 -76.42
REMARK 500 16 GLU A 416 -74.47 -48.05
REMARK 500 16 LYS A 417 89.02 60.80
REMARK 500 17 ARG A 406 -66.10 -104.99
REMARK 500 17 LYS A 411 36.28 -95.86
REMARK 500 17 SER A 415 -120.08 -77.49
REMARK 500 17 GLU A 416 52.35 -69.63
REMARK 500
REMARK 500 THIS ENTRY HAS 94 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 406 0.32 SIDE CHAIN
REMARK 500 1 ARG A 412 0.31 SIDE CHAIN
REMARK 500 2 ARG A 406 0.21 SIDE CHAIN
REMARK 500 2 ARG A 412 0.32 SIDE CHAIN
REMARK 500 3 ARG A 406 0.27 SIDE CHAIN
REMARK 500 3 ARG A 412 0.31 SIDE CHAIN
REMARK 500 4 ARG A 406 0.31 SIDE CHAIN
REMARK 500 4 ARG A 412 0.31 SIDE CHAIN
REMARK 500 5 ARG A 406 0.31 SIDE CHAIN
REMARK 500 5 ARG A 412 0.31 SIDE CHAIN
REMARK 500 6 ARG A 406 0.31 SIDE CHAIN
REMARK 500 6 ARG A 412 0.28 SIDE CHAIN
REMARK 500 7 ARG A 406 0.32 SIDE CHAIN
REMARK 500 7 ARG A 412 0.30 SIDE CHAIN
REMARK 500 8 ARG A 406 0.32 SIDE CHAIN
REMARK 500 8 ARG A 412 0.31 SIDE CHAIN
REMARK 500 9 ARG A 406 0.30 SIDE CHAIN
REMARK 500 9 ARG A 412 0.28 SIDE CHAIN
REMARK 500 10 ARG A 406 0.29 SIDE CHAIN
REMARK 500 10 ARG A 412 0.29 SIDE CHAIN
REMARK 500 11 ARG A 406 0.32 SIDE CHAIN
REMARK 500 11 ARG A 412 0.32 SIDE CHAIN
REMARK 500 12 ARG A 406 0.30 SIDE CHAIN
REMARK 500 12 ARG A 412 0.16 SIDE CHAIN
REMARK 500 13 ARG A 406 0.32 SIDE CHAIN
REMARK 500 13 ARG A 412 0.31 SIDE CHAIN
REMARK 500 14 ARG A 406 0.30 SIDE CHAIN
REMARK 500 14 ARG A 412 0.29 SIDE CHAIN
REMARK 500 15 ARG A 406 0.30 SIDE CHAIN
REMARK 500 15 ARG A 412 0.31 SIDE CHAIN
REMARK 500 16 ARG A 406 0.32 SIDE CHAIN
REMARK 500 16 ARG A 412 0.29 SIDE CHAIN
REMARK 500 17 ARG A 406 0.32 SIDE CHAIN
REMARK 500 17 ARG A 412 0.24 SIDE CHAIN
REMARK 500 18 ARG A 406 0.27 SIDE CHAIN
REMARK 500 18 ARG A 412 0.31 SIDE CHAIN
REMARK 500 19 ARG A 406 0.32 SIDE CHAIN
REMARK 500 19 ARG A 412 0.30 SIDE CHAIN
REMARK 500 20 ARG A 406 0.31 SIDE CHAIN
REMARK 500 20 ARG A 412 0.29 SIDE CHAIN
REMARK 500 21 ARG A 406 0.31 SIDE CHAIN
REMARK 500 21 ARG A 412 0.31 SIDE CHAIN
REMARK 500 22 ARG A 406 0.32 SIDE CHAIN
REMARK 500 22 ARG A 412 0.31 SIDE CHAIN
REMARK 500 23 ARG A 406 0.31 SIDE CHAIN
REMARK 500 23 ARG A 412 0.31 SIDE CHAIN
REMARK 500 24 ARG A 406 0.31 SIDE CHAIN
REMARK 500 24 ARG A 412 0.31 SIDE CHAIN
REMARK 500 25 ARG A 406 0.28 SIDE CHAIN
REMARK 500 25 ARG A 412 0.31 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 64 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACE A 402
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 A 420
DBREF 1WBR A 403 419 UNP P01730 CD4_HUMAN 428 444
SEQRES 1 A 19 ACE GLN ALA GLU ARG MET SER GLN ILE LYS ARG LEU LEU
SEQRES 2 A 19 SER GLU LYS LYS THR NH2
HET ACE A 402 6
HET NH2 A 420 3
HETNAM ACE ACETYL GROUP
HETNAM NH2 AMINO GROUP
FORMUL 1 ACE C2 H4 O
FORMUL 1 NH2 H2 N
HELIX 1 1 GLN A 409 LYS A 411 5 3
LINK C ACE A 402 N GLN A 403 1555 1555 1.32
LINK C THR A 419 N NH2 A 420 1555 1555 1.31
SITE 1 AC1 1 MET A 407
SITE 1 AC2 1 THR A 419
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 - 2 20 Bytes