Structure of PDB 3svh Chain A Binding Site BS02

Receptor Information
>3svh Chain A (length=117) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVK
NPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSK
LAEVFEQEIDPVMQSLG
Ligand information
Ligand IDKRG
InChIInChI=1S/C14H15NO4/c1-4-18-12-6-10(5-11(7-12)14(16)17)13-8(2)15-19-9(13)3/h5-7H,4H2,1-3H3,(H,16,17)
InChIKeyGAMMHRRBGXCHRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCOc1cc(cc(c1)C(=O)O)c2c(noc2C)C
ACDLabs 12.01O=C(O)c1cc(cc(OCC)c1)c2c(onc2C)C
CACTVS 3.370CCOc1cc(cc(c1)c2c(C)onc2C)C(O)=O
FormulaC14 H15 N O4
Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxybenzoic acid
ChEMBLCHEMBL1828984
DrugBank
ZINCZINC000072117097
PDB chain3svh Chain A Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3svh Crystal Structure of the bromdomain of human CREBBP in complex with a 3,5-dimethylisoxazol ligand
Resolution1.8 Å
Binding residue
(original residue number in PDB)		P1110 V1115 L1120 N1168 V1174
Binding residue
(residue number reindexed from 1)		P30 V35 L40 N88 V94
Annotation score1
Binding affinityBindingDB: IC50=32200nM
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:3svh, PDBe:3svh, PDBj:3svh
PDBsum3svh
PubMed
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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