Structure of PDB 5s9p Chain E Binding Site BS02

Receptor Information
>5s9p Chain E (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 IDYW4
InChIInChI=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)
InChIKeyCPMHHQADTDWUSX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1c2cc3n(Cc4ccccc4)c5cc(ccc5c3c(c2)C(N)=O)C(C)(C)O
ACDLabs 12.01Cc1noc(C)c1c1cc2c(c(c1)C(N)=O)c1ccc(cc1n2Cc1ccccc1)C(C)(C)O
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)Cc5ccccc5)C(C)(C)O)C(=O)N
FormulaC28 H27 N3 O3
Name9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide
ChEMBLCHEMBL3786449
DrugBank
ZINCZINC000214547984
PDB chain5s9p Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5s9p Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
Resolution2.1 Å
Binding residue
(original residue number in PDB)
W81 P82 F83 Q85 D88 L92 I146 M149
Binding residue
(residue number reindexed from 1)
W41 P42 F43 Q45 D48 L52 I106 M109
Annotation score1
Binding affinityBindingDB: IC50=<50nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5s9p, PDBe:5s9p, PDBj:5s9p
PDBsum5s9p
PubMed34543572
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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