Structure of PDB 6qst Chain B Binding Site BS01

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 A 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)		L1120 R1173
Binding residue
(residue number reindexed from 1)		L35 R88
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

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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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