Structure of PDB 8ga2 Chain B Binding Site BS01

Receptor Information
>8ga2 Chain B (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKN
PMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKL
AEVFEQEIDPVMQSLG
Ligand information
Ligand IDYVK
InChIInChI=1S/C30H34N4O3/c1-19-29(20(2)37-32-19)21-12-17-26-25(18-21)31-30(34(26)23-13-15-24(36-3)16-14-23)27-10-7-11-28(35)33(27)22-8-5-4-6-9-22/h4-6,8-9,12,17-18,23-24,27H,7,10-11,13-16H2,1-3H3/t23-,24+,27-/m0/s1
InChIKeyYQBUUWAEHZBNID-XFAFFCHDSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3ccccc3)n(C3CCC(OC)CC3)c2cc1
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]5CCCC(=O)N5c6ccccc6
CACTVS 3.385CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5CCCC(=O)N5c6ccccc6
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC(=O)N5c6ccccc6
CACTVS 3.385CO[C@@H]1CC[C@@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5CCCC(=O)N5c6ccccc6
FormulaC30 H34 N4 O3
Name(6S)-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}-1-phenylpiperidin-2-one
ChEMBL
DrugBank
ZINC
PDB chain8ga2 Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ga2 Group 3 medulloblastoma transcriptional networks are sensitive to EP300/CBP bromodomain inhibition
Resolution1.85 Å
Binding residue
(original residue number in PDB)		L1109 P1110 Y1167 N1168 R1173 V1174 F1177
Binding residue
(residue number reindexed from 1)		L28 P29 Y86 N87 R92 V93 F96
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:8ga2, PDBe:8ga2, PDBj:8ga2
PDBsum8ga2
PubMed38664416
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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