Structure of PDB 7ugl Chain B Binding Site BS03

Receptor Information
>7ugl Chain B (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNP
MDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLA
EVFEQEIDPVMQSLG
Ligand information
Ligand ID2LO
InChIInChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m0/s1
InChIKeyGEPYBHCJBORHCE-SFHVURJKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1c(OC)ccc(c1)CCc4nc3cc(c2c(onc2C)C)ccc3n4CC(N5CCOCC5)C
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C[C@H](C)N4CCOCC4)CCc5ccc(c(c5)Cl)OC
CACTVS 3.385COc1ccc(CCc2nc3cc(ccc3n2C[CH](C)N4CCOCC4)c5c(C)onc5C)cc1Cl
CACTVS 3.385COc1ccc(CCc2nc3cc(ccc3n2C[C@H](C)N4CCOCC4)c5c(C)onc5C)cc1Cl
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CC(C)N4CCOCC4)CCc5ccc(c(c5)Cl)OC
FormulaC28 H33 Cl N4 O3
Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole
ChEMBLCHEMBL3622373
DrugBank
ZINCZINC000096170456
PDB chain7ugl Chain B Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ugl Structural basis of CBP and EP300 interaction with kinase inhibitors
Resolution1.5 Å
Binding residue
(original residue number in PDB)		L1109 P1110 F1111 L1120 Y1167 N1168 V1174 F1177
Binding residue
(residue number reindexed from 1)		L27 P28 F29 L38 Y85 N86 V92 F95
Annotation score1
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:7ugl, PDBe:7ugl, PDBj:7ugl
PDBsum7ugl
PubMed
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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