Structure of PDB 8fv2 Chain C Binding Site BS01

Receptor Information
>8fv2 Chain C (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 IDJHL
InChIInChI=1S/C30H32F2N4O3/c1-17-29(18(2)39-34-17)19-7-14-26-25(15-19)33-30(36(26)20-8-11-22(38-3)12-9-20)27-5-4-6-28(37)35(27)21-10-13-23(31)24(32)16-21/h7,10,13-16,20,22,27H,4-6,8-9,11-12H2,1-3H3/t20-,22-,27-/m0/s1
InChIKeySKDNDJWEBPQKCS-CLHVYKLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]5CCCC(=O)N5c6ccc(c(c6)F)F
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC(=O)N5c6ccc(c(c6)F)F
CACTVS 3.385CO[C@@H]1CC[C@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5CCCC(=O)N5c6ccc(F)c(F)c6
CACTVS 3.385CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5CCCC(=O)N5c6ccc(F)c(F)c6
FormulaC30 H32 F2 N4 O3
Name(6S)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;
CCS1477;
Inobrodib
ChEMBLCHEMBL4785363
DrugBank
ZINC
PDB chain8fv2 Chain C Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fv2 Group 3 medulloblastoma transcriptional networks are sensitive to EP300/CBP bromodomain inhibition
Resolution1.87 Å
Binding residue
(original residue number in PDB)		P1110 V1115 Y1167 N1168 R1173 V1174 F1177
Binding residue
(residue number reindexed from 1)		P28 V33 Y85 N86 R91 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:8fv2, PDBe:8fv2, PDBj:8fv2
PDBsum8fv2
PubMed38664416
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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