Structure of PDB 6axq Chain D Binding Site BS01

Receptor Information
>6axq Chain D (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNP
MDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLA
EVFEQEIDPVMQSL
Ligand information
Ligand IDC2Y
InChIInChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3
InChIKeyQXAUTQFAWKKNLM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)c1c[nH]c2c1cccc2
CACTVS 3.385COC(=O)c1c[nH]c2ccccc12
ACDLabs 12.01c12ncc(c1cccc2)C(=O)OC
FormulaC10 H9 N O2
Namemethyl 1H-indole-3-carboxylate
ChEMBLCHEMBL2270066
DrugBank
ZINCZINC000000066126
PDB chain6axq Chain D Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6axq A Unique Approach to Design Potent and Selective Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP) Inhibitors.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		F1111 V1115 L1120 N1168 V1174
Binding residue
(residue number reindexed from 1)		F29 V33 L38 N86 V92
Annotation score1
Binding affinityMOAD: ic50=99000nM
BindingDB: IC50=99000nM
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:6axq, PDBe:6axq, PDBj:6axq
PDBsum6axq
PubMed29155580
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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