Structure of PDB 5s9p Chain D Binding Site BS01

Receptor Information

>5s9p Chain D (length=128) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GHMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAV
KLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYN
KPGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

Ligand ID

YW4

InChI

InChI=1S/C28H27N3O3/c1-16-25(17(2)34-30-16)19-12-22(27(29)32)26-21-11-10-20(28(3,4)33)14-23(21)31(24(26)13-19)15-18-8-6-5-7-9-18/h5-14,33H,15H2,1-4H3,(H2,29,32)

InChIKey

CPMHHQADTDWUSX-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cc1onc(C)c1c2cc3n(Cc4ccccc4)c5cc(ccc5c3c(c2)C(N)=O)C(C)(C)O
ACDLabs 12.01	Cc1noc(C)c1c1cc2c(c(c1)C(N)=O)c1ccc(cc1n2Cc1ccccc1)C(C)(C)O
OpenEye OEToolkits 2.0.7	Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)Cc5ccccc5)C(C)(C)O)C(=O)N

Formula

C28 H27 N3 O3

Name

9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide

PDB chain

5s9p Chain A Residue 301 [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	5s9p Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	Q78 F79 D145
Binding residue (residue number reindexed from 1)	Q38 F39 D105
Annotation score	1
Binding affinity	BindingDB: IC50=<50nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5s9p, PDBe:5s9p, PDBj:5s9p
PDBsum	5s9p
PubMed	34543572
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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