Structure of PDB 8wy3 Chain B Binding Site BS01

Receptor Information
>8wy3 Chain B (length=110) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDM
GTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLF
LQKINELPTE
Ligand information
Ligand IDXHE
InChIInChI=1S/C28H32FN3O4/c1-16-10-19(29)11-17(2)27(16)36-24-9-6-18(28(3,4)35)12-21(24)22-15-32(5)26(34)13-23(22)30-14-25(33)31-20-7-8-20/h6,9-13,15,20,30,35H,7-8,14H2,1-5H3,(H,31,33)
InChIKeyMPIHILGEFGFWAJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O)NC4CC4)C)C(C)(C)O)C)F
CACTVS 3.385CN1C=C(C(=CC1=O)NCC(=O)NC2CC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O
FormulaC28 H32 F N3 O4
Name~{N}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain8wy3 Chain B Residue 201 [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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PDB8wy3 Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		F83 V87 L92 L94 N140 I146
Binding residue
(residue number reindexed from 1)		F26 V30 L35 L37 N83 I89
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8wy3, PDBe:8wy3, PDBj:8wy3
PDBsum8wy3
PubMed38175809
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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