Structure of PDB 4a9m Chain B Binding Site BS01

Receptor Information
>4a9m Chain B (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMD
MGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKI
FLQKVASMPQEEQE
Ligand information
Ligand IDP9M
InChIInChI=1S/C17H22N2O3S/c1-11-8-9-14(17-12(2)18-22-13(17)3)10-16(11)23(20,21)19-15-6-4-5-7-15/h8-10,15,19H,4-7H2,1-3H3
InChIKeyYTFPNQZFSVSZGW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3CCCC3
OpenEye OEToolkits 1.9.2Cc1ccc(cc1S(=O)(=O)NC2CCCC2)c3c(noc3C)C
ACDLabs 12.01O=S(=O)(c2cc(c1c(onc1C)C)ccc2C)NC3CCCC3
FormulaC17 H22 N2 O3 S
NameN-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylbenzenesulfonamide
ChEMBLCHEMBL2181721
DrugBank
ZINCZINC000064837476
PDB chain4a9m Chain B Residue 1187 [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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PDB4a9m Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		W97 P98 F99 L108 N156 I162
Binding residue
(residue number reindexed from 1)		W25 P26 F27 L36 N84 I90
Annotation score1
Binding affinityMOAD: ic50=0.5uM
BindingDB: IC50=500nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4a9m, PDBe:4a9m, PDBj:4a9m
PDBsum4a9m
PubMed22136469
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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