Structure of PDB 6mo9 Chain A Binding Site BS01

Receptor Information
>6mo9 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 IDJVY
InChIInChI=1S/C19H21N3O3S/c1-12-19(13(2)25-21-12)14-10-17-16(8-5-9-20-17)18(11-14)26(23,24)22-15-6-3-4-7-15/h5,8-11,15,22H,3-4,6-7H2,1-2H3
InChIKeyXPVKQQFUIYGRLM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1c2cc3ncccc3c(c2)[S](=O)(=O)NC4CCCC4
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc3c(cccn3)c(c2)S(=O)(=O)NC4CCCC4
ACDLabs 12.01c21ncccc1c(cc(c2)c3c(C)onc3C)S(NC4CCCC4)(=O)=O
FormulaC19 H21 N3 O3 S
NameN-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide
ChEMBLCHEMBL4567623
DrugBank
ZINC
PDB chain6mo9 Chain A 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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PDB6mo9 Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.
Resolution1.801 Å
Binding residue
(original residue number in PDB)		W97 F99 L108 N156 I162 M165
Binding residue
(residue number reindexed from 1)		W24 F26 L35 N83 I89 M92
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.81,IC50=1542nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6mo9, PDBe:6mo9, PDBj:6mo9
PDBsum6mo9
PubMed30606676
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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