Structure of PDB 4i9o Chain A Binding Site BS01

Receptor Information
>4i9o Chain A (length=78) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKGWHEHVTQDLRSHLVHKLVQAIFPTPDPAALKDRRMENLVAYAKKVEG
DMYESANSRDEYYHLLAEKIYKIQKECE
Ligand information
Ligand IDKI1
InChIInChI=1S/C15H17ClF3NO2S/c16-12-2-1-10(9-11(12)15(17,18)19)14(22)4-6-20(7-5-14)13(21)3-8-23/h1-2,9,22-23H,3-8H2
InChIKeySTKPEUISNQZVRV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1C2(CCN(CC2)C(=O)CCS)O)C(F)(F)F)Cl
CACTVS 3.370OC1(CCN(CC1)C(=O)CCS)c2ccc(Cl)c(c2)C(F)(F)F
ACDLabs 12.01O=C(N2CCC(O)(c1ccc(Cl)c(c1)C(F)(F)F)CC2)CCS
FormulaC15 H17 Cl F3 N O2 S
Name1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one
ChEMBL
DrugBank
ZINCZINC000098209075
PDB chain4i9o Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i9o Ordering a dynamic protein via a small-molecule stabilizer.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I611 L628 Y631 A632 V635 I660 E663 C664
Binding residue
(residue number reindexed from 1)		I24 L41 Y44 A45 V48 I73 E76 C77
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.72,Kd=1.9uM
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.3.1.48: histone acetyltransferase.
Gene Ontology
Molecular Function
GO:0003712 transcription coregulator activity
GO:0004402 histone acetyltransferase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4i9o, PDBe:4i9o, PDBj:4i9o
PDBsum4i9o
PubMed23384013
UniProtP45481|CBP_MOUSE Histone lysine acetyltransferase CREBBP (Gene Name=Crebbp)

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