Structure of PDB 5mpz Chain A Binding Site BS01

Receptor Information
>5mpz Chain A (length=110) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPM
DLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAE
VFEQEIDPVM
Ligand information
Ligand ID4I8
InChIInChI=1S/C9H7NO4/c1-13-8(11)5-2-3-6-7(4-5)14-9(12)10-6/h2-4H,1H3,(H,10,12)
InChIKeyFUJBKRLYHYJMNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)c1ccc2NC(=O)Oc2c1
OpenEye OEToolkits 2.0.6COC(=O)c1ccc2c(c1)OC(=O)N2
FormulaC9 H7 N O4
Namemethyl 2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxylate
ChEMBLCHEMBL4087272
DrugBank
ZINCZINC000039247236
PDB chain5mpz 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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PDB5mpz Virtual screen to NMR (VS2NMR): Discovery of fragment hits for the CBP bromodomain.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		P1110 F1111 V1115 N1168 V1174
Binding residue
(residue number reindexed from 1)		P27 F28 V32 N85 V91
Annotation score1
Binding affinityMOAD: Kd=85uM
PDBbind-CN: -logKd/Ki=4.07,Kd=85uM
BindingDB: IC50=455000nM,Kd=85000nM
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:5mpz, PDBe:5mpz, PDBj:5mpz
PDBsum5mpz
PubMed28410781
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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