Header list of 1wum.pdb file
Complete list - 2 20 Bytes
HEADER TRANSFERASE 08-DEC-04 1WUM
TITLE COMPLEX STRUCTURE OF PCAF BROMODOMAIN WITH SMALL CHEMICAL LIGAND NP2
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 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET14B
KEYWDS BROMODOMAIN, HISTONE-ACETYLTRANSFERASE, NMR-STRUCTURE, CHEMICAL
KEYWDS 2 LIGAND, NP2, NP1, TRANSFERASE
EXPDTA SOLUTION NMR
AUTHOR L.ZENG,J.LI,M.MULLER,S.YAN,S.MUJTABA,C.PAN,Z.WANG,M.M.ZHOU
REVDAT 3 02-MAR-22 1WUM 1 REMARK SEQADV
REVDAT 2 24-FEB-09 1WUM 1 VERSN
REVDAT 1 16-AUG-05 1WUM 0
JRNL AUTH L.ZENG,J.LI,M.MULLER,S.YAN,S.MUJTABA,C.PAN,Z.WANG,M.M.ZHOU
JRNL TITL SELECTIVE SMALL MOLECULES BLOCKING HIV-1 TAT AND COACTIVATOR
JRNL TITL 2 PCAF ASSOCIATION
JRNL REF J.AM.CHEM.SOC. V. 127 2376 2005
JRNL REFN ISSN 0002-7863
JRNL PMID 15724976
JRNL DOI 10.1021/JA044885G
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), NILGES AND O'DONOGHUE (ARIA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: SIMULATED ANNEALING
REMARK 4
REMARK 4 1WUM COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 08-DEC-04.
REMARK 100 THE DEPOSITION ID IS D_1000024018.
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
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; 3D_13C
REMARK 210 -SEPARATED_NOESY; 3D_13C_
REMARK 210 SEPARATED_FILTERED_NOESY; 2D
REMARK 210 TOCSY
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 : NULL
REMARK 210
REMARK 210 REMARK: HNCACB, HN(CO)CACB, HCCH_TOCSY, (H)C(CO)NH_TOCSY, HNHA,
REMARK 210 2D_1H_ROESY
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 470
REMARK 470 MISSING ATOM
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (RES=RESIDUE NAME;
REMARK 470 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 470 RES CSSEQI ATOMS
REMARK 470 LYS A 832 O
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 H LYS A 753 OE2 GLU A 756 1.57
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 HIS A 717 57.46 -106.95
REMARK 500 SER A 719 30.97 -144.92
REMARK 500 LYS A 720 70.93 -167.60
REMARK 500 GLU A 721 63.31 -169.04
REMARK 500 TYR A 729 -71.93 -51.96
REMARK 500 ALA A 745 32.98 -166.69
REMARK 500 LYS A 753 -168.21 -56.42
REMARK 500 THR A 755 -53.96 -138.05
REMARK 500 PRO A 758 82.47 -59.48
REMARK 500 TYR A 760 -53.47 -121.15
REMARK 500 GLU A 762 -65.45 -90.84
REMARK 500 SER A 784 -84.52 -146.67
REMARK 500 LYS A 785 -73.06 -179.25
REMARK 500 PRO A 805 66.67 -66.69
REMARK 500 GLU A 806 -41.11 -140.84
REMARK 500 LEU A 829 -110.74 -70.01
REMARK 500 ILE A 830 146.88 59.75
REMARK 500 ASP A 831 -65.73 -139.36
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 NP2 A 201
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1B91 RELATED DB: PDB
REMARK 900 STRUCTURE AND LIGAND OF A HISTONE ACETYLTRANSFERASE BROMODOMAIN
REMARK 900 RELATED ID: 1JM4 RELATED DB: PDB
REMARK 900 RECOGNITION OF HIV-1 TAT BY PCAF BROMODOMAIN
REMARK 900 RELATED ID: 1WUG RELATED DB: PDB
REMARK 900 THE SAME PROTEIN WITH SMALL CHEMICAL LIGAND NP1
DBREF 1WUM A 719 832 UNP Q92831 PCAF_HUMAN 719 832
SEQADV 1WUM GLY A 715 UNP Q92831 EXPRESSION TAG
SEQADV 1WUM SER A 716 UNP Q92831 EXPRESSION TAG
SEQADV 1WUM HIS A 717 UNP Q92831 EXPRESSION TAG
SEQADV 1WUM MET A 718 UNP Q92831 EXPRESSION TAG
SEQADV 1WUM PRO A 804 UNP Q92831 ALA 804 CONFLICT
SEQADV 1WUM PRO A 805 UNP Q92831 ALA 805 CONFLICT
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 NP2 A 201 27
HETNAM NP2 N-(3-AMINOPROPYL)-2-NITROBENZENAMINE
FORMUL 2 NP2 C9 H13 N3 O2
HELIX 1 1 ASP A 724 HIS A 742 1 19
HELIX 2 2 ALA A 745 GLU A 750 1 6
HELIX 3 3 ASP A 769 LYS A 778 1 10
HELIX 4 4 LYS A 785 ASN A 803 1 19
HELIX 5 5 GLU A 808 GLY A 828 1 21
SITE 1 AC1 7 GLU A 750 VAL A 752 GLU A 756 ALA A 757
SITE 2 AC1 7 TYR A 802 ASN A 803 TYR A 809
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