Structure of PDB 5h85 Chain A Binding Site BS01

Receptor Information
>5h85 Chain A (length=118) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIV
KNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCS
KLAEVFEQEIDPVMQSLG
Ligand information
Ligand ID5XS
InChIInChI=1S/C14H11N5O3/c1-22-14(21)9-4-2-3-8(5-9)13(20)19-12-10-11(16-6-15-10)17-7-18-12/h2-7H,1H3,(H2,15,16,17,18,19,20)
InChIKeyNEJKFBOKJSVKCS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4COC(=O)c1cccc(c1)C(=O)Nc2c3c(nc[nH]3)ncn2
CACTVS 3.385COC(=O)c1cccc(c1)C(=O)Nc2ncnc3nc[nH]c23
FormulaC14 H11 N5 O3
Namemethyl 3-(7~{H}-purin-6-ylcarbamoyl)benzoate
ChEMBLCHEMBL4210917
DrugBank
ZINCZINC000584905283
PDB chain5h85 Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5h85 Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
Resolution1.701 Å
Binding residue
(original residue number in PDB)		P1110 Q1113 V1115 L1120 N1168 V1174
Binding residue
(residue number reindexed from 1)		P31 Q34 V36 L41 N89 V95
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.70,Kd=20uM
BindingDB: Kd=20000nM
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:5h85, PDBe:5h85, PDBj:5h85
PDBsum5h85
PubMed30258543
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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