Structure of PDB 6mo7 Chain A Binding Site BS01

Receptor Information
>6mo7 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 IDJWA
InChIInChI=1S/C19H25N3O4S/c1-12-8-9-15(19-13(2)21-26-17(19)11-20-14(3)23)10-18(12)27(24,25)22-16-6-4-5-7-16/h8-10,16,22H,4-7,11H2,1-3H3,(H,20,23)
InChIKeyWUVRAMLGTYQHNJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1S(=O)(=O)NC2CCCC2)c3c(noc3CNC(=O)C)C
CACTVS 3.385CC(=O)NCc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3CCCC3
ACDLabs 12.01c1c(c(ccc1c2c(noc2CNC(=O)C)C)C)S(=O)(=O)NC3CCCC3
FormulaC19 H25 N3 O4 S
NameN-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide
ChEMBLCHEMBL4569631
DrugBank
ZINC
PDB chain6mo7 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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PDB6mo7 Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		W97 P98 F99 V103 L108 N156 I162
Binding residue
(residue number reindexed from 1)		W24 P25 F26 V30 L35 N83 I89
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.03,IC50=9376nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6mo7, PDBe:6mo7, PDBj:6mo7
PDBsum6mo7
PubMed30606676
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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