Structure of PDB 8fvk Chain B Binding Site BS01

Receptor Information

>8fvk Chain B (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

Ligand ID

JHL

InChI

InChI=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

InChIKey

SKDNDJWEBPQKCS-CLHVYKLBSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]5CCCC(=O)N5c6ccc(c(c6)F)F
OpenEye OEToolkits 2.0.7	Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC(=O)N5c6ccc(c(c6)F)F
CACTVS 3.385	CO[C@@H]1CC[C@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5CCCC(=O)N5c6ccc(F)c(F)c6
CACTVS 3.385	CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5CCCC(=O)N5c6ccc(F)c(F)c6

Formula

C30 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

PDB chain

8fvk Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8fvk Group 3 medulloblastoma transcriptional networks are sensitive to EP300/CBP bromodomain inhibition
Resolution	1.53 Å
Binding residue (original residue number in PDB)	W81 P82 F83 L92 M149
Binding residue (residue number reindexed from 1)	W40 P41 F42 L51 M108
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:8fvk, PDBe:8fvk, PDBj:8fvk
PDBsum	8fvk
PubMed	38664416
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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