Structure of PDB 6qst Chain B Binding Site BS02

Receptor Information
>6qst Chain B (length=112) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDL
STIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVF
EQEIDPVMQSLG
Ligand information
Ligand IDJGK
InChIInChI=1S/C25H23N3O5/c1-4-31-21-8-7-16(14(2)29)13-20(21)17-10-18(23-15(3)33-28-24(23)26)12-19(11-17)27-25(30)22-6-5-9-32-22/h5-13H,4H2,1-3H3,(H2,26,28)(H,27,30)
InChIKeyQBKCNTCHKRMYPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4c(C)onc4N)C(C)=O
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)c4c(onc4N)C)C(=O)C
FormulaC25 H23 N3 O5
Name~{N}-[3-(3-azanyl-5-methyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6qst Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qst Structure of CREBBP bromodomain with compound 2 bound
Resolution2.1 Å
Binding residue
(original residue number in PDB)		P1110 Q1113 V1115 L1120 N1168 R1173 V1174
Binding residue
(residue number reindexed from 1)		P25 Q28 V30 L35 N83 R88 V89
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.3.1.48: histone acetyltransferase.
Gene Ontology
Molecular Function
GO:0004402 histone acetyltransferase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6qst, PDBe:6qst, PDBj:6qst
PDBsum6qst
PubMed
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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