Structure of PDB 5s9p Chain D Binding Site BS02

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 D 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)	W81 P82 F83 Q85 D88 L92 N140 M149
Binding residue (residue number reindexed from 1)	W41 P42 F43 Q45 D48 L52 N100 M109
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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