Structure of PDB 8wxy Chain B Binding Site BS01

Receptor Information
>8wxy Chain B (length=107) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTI
KKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQK
INELPTE
Ligand information
Ligand IDXGN
InChIInChI=1S/C29H34FN3O5/c1-18-12-21(30)13-19(2)28(18)38-25-7-6-20(29(3,4)36)14-22(25)23-17-32(5)26(34)15-24(23)31-16-27(35)33-8-10-37-11-9-33/h6-7,12-15,17,31,36H,8-11,16H2,1-5H3
InChIKeyLOOFPBVYOVHBCL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O)N4CCOCC4)C)C(C)(C)O)C)F
CACTVS 3.385CN1C=C(C(=CC1=O)NCC(=O)N2CCOCC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O
FormulaC29 H34 F N3 O5
Name5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one
ChEMBL
DrugBank
ZINC
PDB chain8wxy 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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PDB8wxy 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.
Resolution2.87 Å
Binding residue
(original residue number in PDB)		V87 L92 L94 N140 I146
Binding residue
(residue number reindexed from 1)		V27 L32 L34 N80 I86
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8wxy, PDBe:8wxy, PDBj:8wxy
PDBsum8wxy
PubMed38175809
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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