Structure of PDB 6mo8 Chain B Binding Site BS01

Receptor Information
>6mo8 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]
TNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGT
IKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQ
KVASMPQ
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 B Residue 202 [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 P98 F99 L108 N156 I162
Binding residue
(residue number reindexed from 1)		W22 P23 F24 L33 N81 I87
Annotation score1
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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