Structure of PDB 8fxn Chain A Binding Site BS01

Receptor Information
>8fxn Chain A (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPM
DLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAE
VFEQEIDPVMQSLG
Ligand information
Ligand IDYN0
InChIInChI=1S/C38H49N5O4/c1-23-34(24(2)47-41-23)25-15-20-31-30(21-25)40-35(43(31)28-18-16-27(17-19-28)39-36(45)46-38(6,7)8)32-13-10-14-33(44)42(32)29-12-9-11-26(22-29)37(3,4)5/h9,11-12,15,20-22,27-28,32H,10,13-14,16-19H2,1-8H3,(H,39,45)/t27-,28+,32-/m0/s1
InChIKeyXCKDYTZQUKRVJL-NGKQEFFVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)NC(=O)OC(C)(C)C)[C@@H]5CCCC(=O)N5c6cccc(c6)C(C)(C)C
CACTVS 3.385Cc1onc(C)c1c2ccc3n([CH]4CC[CH](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[CH]5CCCC(=O)N5c6cccc(c6)C(C)(C)C
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)NC(=O)OC(C)(C)C)C5CCCC(=O)N5c6cccc(c6)C(C)(C)C
CACTVS 3.385Cc1onc(C)c1c2ccc3n([C@@H]4CC[C@@H](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[C@@H]5CCCC(=O)N5c6cccc(c6)C(C)(C)C
ACDLabs 12.01Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3cc(ccc3)C(C)(C)C)n(C3CCC(NC(=O)OC(C)(C)C)CC3)c2cc1
FormulaC38 H49 N5 O4
Nametert-butyl {(1R,4s)-4-[(5M)-2-[(2S)-1-(3-tert-butylphenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-1-yl]cyclohexyl}carbamate
ChEMBL
DrugBank
ZINC
PDB chain8fxn 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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PDB8fxn Group 3 medulloblastoma transcriptional networks are sensitive to EP300/CBP bromodomain inhibition
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L1109 P1110 F1111 Q1113 V1115 L1119 L1120 N1168 V1174
Binding residue
(residue number reindexed from 1)		L26 P27 F28 Q30 V32 L36 L37 N85 V91
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:8fxn, PDBe:8fxn, PDBj:8fxn
PDBsum8fxn
PubMed
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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