Structure of PDB 6mo8 Chain A Binding Site BS01

Receptor Information
>6mo8 Chain A (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDM
GTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIF
LQKVASMPQEEQEL
Ligand information
Ligand IDJWD
InChIInChI=1S/C19H17N3O2/c1-10-18(12(3)23-21-10)14-8-16(19-11(2)22-24-13(19)4)15-6-5-7-20-17(15)9-14/h5-9H,1-4H3
InChIKeyFMFYPUWWJKSKRP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1c2cc3ncccc3c(c2)c4c(C)onc4C
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc(c3cccnc3c2)c4c(noc4C)C
ACDLabs 12.01c1c(cc3c(c1c2c(noc2C)C)cccn3)c4c(noc4C)C
FormulaC19 H17 N3 O2
Name5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline
ChEMBLCHEMBL4514160
DrugBank
ZINC
PDB chain6mo8 Chain A 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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PDB6mo8 Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W97 F99 L108 N156 I162
Binding residue
(residue number reindexed from 1)		W24 F26 L35 N83 I89
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.84,IC50=1430nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6mo8, PDBe:6mo8, PDBj:6mo8
PDBsum6mo8
PubMed30606676
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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