Header list of 1zs5.pdb file
Complete list - 2 20 Bytes
HEADER TRANSFERASE 23-MAY-05 1ZS5
TITLE STRUCTURE-BASED EVALUATION OF SELECTIVE AND NON-SELECTIVE SMALL
TITLE 2 MOLECULES THAT BLOCK HIV-1 TAT AND PCAF ASSOCIATION
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: HISTONE ACETYLTRANSFERASE PCAF;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: BROMODOMAIN;
COMPND 5 SYNONYM: P300/CBP-ASSOCIATED FACTOR, P/CAF, HISTONE ACETYLASE PCAF;
COMPND 6 EC: 2.3.1.48;
COMPND 7 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 GENE: PCAF;
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: PET14B
KEYWDS BROMODOMAIN, HISTONE-ACETYLTRANSFERASE, NMR-STRUCTURE CHEMICAL
KEYWDS 2 LIGAND, TRANSFERASE
EXPDTA SOLUTION NMR
AUTHOR L.ZENG,S.GODBOLE,M.MULLER,S.YAN,R.SANCHEZ,M.ZHOU
REVDAT 3 02-MAR-22 1ZS5 1 REMARK SEQADV
REVDAT 2 24-FEB-09 1ZS5 1 VERSN
REVDAT 1 23-MAY-06 1ZS5 0
JRNL AUTH L.ZENG,S.GODBOLE,M.MULLER,S.YAN,R.SANCHEZ,M.ZHOU
JRNL TITL STRUCTURE-BASED EVALUATION OF SELECTIVE NAD NON-SELECTIVE
JRNL TITL 2 SMALL MOLECULES THAT BLOCK HIV-1 TAT AND PCAF ASSOCIATION
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.851, ARIA 2.0
REMARK 3 AUTHORS : BRUNGER (X-PLOR), M. NILGES & S. O'DONOGHUE (ARIA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1ZS5 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-JUN-05.
REMARK 100 THE DEPOSITION ID IS D_1000033055.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303
REMARK 210 PH : 6.5
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : 0.5MM SAMPLE IN 100MM PHOSPHATE
REMARK 210 BUFFER CONTAINING 5MM
REMARK 210 PERDEUTERATED DTT, 10% D2O;
REMARK 210 0.5MM SAMPLE IN 100MM PHOSPHATE
REMARK 210 BUFFER CONTAINING 5MM
REMARK 210 PERDEUTERATED DTT, 100% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPARATED_NOESY; 3D_15N
REMARK 210 -SEPARATED_NOESY; 3D_13C_
REMARK 210 SEPERATED_FILTERED_NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : DISTANCE GEOMETRY
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR
REMARK 210 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: 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 SER A 719 84.72 52.79
REMARK 500 LYS A 720 26.53 -162.16
REMARK 500 ASP A 724 158.50 57.66
REMARK 500 SER A 744 45.25 -87.73
REMARK 500 PHE A 748 -38.78 -130.98
REMARK 500 LYS A 753 -153.91 -64.97
REMARK 500 PRO A 758 83.04 -63.13
REMARK 500 TYR A 761 -54.48 69.86
REMARK 500 GLU A 762 44.69 -89.45
REMARK 500 VAL A 763 -42.44 -172.63
REMARK 500 ASN A 779 -73.50 -69.31
REMARK 500 ARG A 780 101.70 -177.00
REMARK 500 TYR A 781 -65.14 -156.94
REMARK 500 LYS A 811 -72.54 -47.79
REMARK 500 LEU A 829 -135.01 -95.07
REMARK 500 ILE A 830 143.04 61.27
REMARK 500 ASP A 831 -45.31 -163.79
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 MIB A 201
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1WUG RELATED DB: PDB
REMARK 900 THE SAME PROTEIN COMPLEXED WITH OTHER LIGANDS
REMARK 900 RELATED ID: 1WUM RELATED DB: PDB
REMARK 900 THE SAME PROTEIN COMPLEXED WITH OTHER LIGANDS
DBREF 1ZS5 A 719 832 UNP Q92831 PCAF_HUMAN 719 832
SEQADV 1ZS5 GLY A 715 UNP Q92831 CLONING ARTIFACT
SEQADV 1ZS5 SER A 716 UNP Q92831 CLONING ARTIFACT
SEQADV 1ZS5 HIS A 717 UNP Q92831 CLONING ARTIFACT
SEQADV 1ZS5 MET A 718 UNP Q92831 CLONING ARTIFACT
SEQRES 1 A 118 GLY SER HIS MET SER LYS GLU PRO ARG ASP PRO ASP GLN
SEQRES 2 A 118 LEU TYR SER THR LEU LYS SER ILE LEU GLN GLN VAL LYS
SEQRES 3 A 118 SER HIS GLN SER ALA TRP PRO PHE MET GLU PRO VAL LYS
SEQRES 4 A 118 ARG THR GLU ALA PRO GLY TYR TYR GLU VAL ILE ARG PHE
SEQRES 5 A 118 PRO MET ASP LEU LYS THR MET SER GLU ARG LEU LYS ASN
SEQRES 6 A 118 ARG TYR TYR VAL SER LYS LYS LEU PHE MET ALA ASP LEU
SEQRES 7 A 118 GLN ARG VAL PHE THR ASN CYS LYS GLU TYR ASN PRO PRO
SEQRES 8 A 118 GLU SER GLU TYR TYR LYS CYS ALA ASN ILE LEU GLU LYS
SEQRES 9 A 118 PHE PHE PHE SER LYS ILE LYS GLU ALA GLY LEU ILE ASP
SEQRES 10 A 118 LYS
HET MIB A 201 28
HETNAM MIB (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE
FORMUL 2 MIB C13 H13 N O
HELIX 1 1 ARG A 723 HIS A 742 1 20
HELIX 2 2 ALA A 745 GLU A 750 1 6
HELIX 3 3 ASP A 769 ARG A 780 1 12
HELIX 4 4 SER A 784 ASN A 803 1 20
HELIX 5 5 SER A 807 ALA A 827 1 21
SITE 1 AC1 11 PHE A 748 VAL A 752 LYS A 753 GLU A 756
SITE 2 AC1 11 ALA A 757 TYR A 760 MET A 768 ASP A 769
SITE 3 AC1 11 VAL A 795 ASN A 798 TYR A 802
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 - 2 20 Bytes