Structure of PDB 8fxa Chain B Binding Site BS01

Receptor Information
>8fxa 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 IDYJY
InChIInChI=1S/C32H32F6N4O3/c1-17-29(18(2)45-40-17)19-7-12-26-25(13-19)39-30(42(26)22-8-10-24(44-3)11-9-22)27-5-4-6-28(43)41(27)23-15-20(31(33,34)35)14-21(16-23)32(36,37)38/h7,12-16,22,24,27H,4-6,8-11H2,1-3H3/t22-,24+,27-/m0/s1
InChIKeyYULWSGWLJURFFP-LLGBQNBKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CO[C@@H]1CC[C@@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5CCCC(=O)N5c6cc(cc(c6)C(F)(F)F)C(F)(F)F
CACTVS 3.385CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5CCCC(=O)N5c6cc(cc(c6)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC(=O)N5c6cc(cc(c6)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]5CCCC(=O)N5c6cc(cc(c6)C(F)(F)F)C(F)(F)F
ACDLabs 12.01Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3cc(cc(c3)C(F)(F)F)C(F)(F)F)n(C3CCC(OC)CC3)c2cc1
FormulaC32 H32 F6 N4 O3
Name(6S)-1-[3,5-bis(trifluoromethyl)phenyl]-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one
ChEMBL
DrugBank
ZINC
PDB chain8fxa Chain B Residue 1302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fxa Group 3 medulloblastoma transcriptional networks are sensitive to EP300/CBP bromodomain inhibition
Resolution1.65 Å
Binding residue
(original residue number in PDB)		P1110 Q1113 V1115 L1119 L1120 N1168 R1173 V1174 F1177
Binding residue
(residue number reindexed from 1)		P29 Q32 V34 L38 L39 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:8fxa, PDBe:8fxa, PDBj:8fxa
PDBsum8fxa
PubMed38664416
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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