Structure of PDB 4a9n Chain B Binding Site BS01

Receptor Information
>4a9n Chain B (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPM
DMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEK
IFLQKVASMPQEEQE
Ligand information
Ligand IDA9N
InChIInChI=1S/C15H16N2O3S/c1-9-4-5-12(15-10(2)16-20-11(15)3)8-14(9)21(18,19)17-13-6-7-13/h4-8,13,17H,1-3H3
InChIKeyJZWYJVCNMUUCMM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(cc1S(=O)(=O)NC2C=C2)c3c(noc3C)C
ACDLabs 12.01O=S(=O)(c2cc(c1c(onc1C)C)ccc2C)NC3C=C3
CACTVS 3.385Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3C=C3
FormulaC15 H16 N2 O3 S
NameN-CYCLOPROP-2-EN-1-YL-5-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-2-METHYL-BENZENESULFONAMIDE
ChEMBL
DrugBank
ZINCZINC000095921146
PDB chain4a9n Chain B Residue 1189 [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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PDB4a9n Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		W97 P98 F99 L108 N156 M165
Binding residue
(residue number reindexed from 1)		W26 P27 F28 L37 N85 M94
Annotation score1
Binding affinityMOAD: ic50=1.5uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4a9n, PDBe:4a9n, PDBj:4a9n
PDBsum4a9n
PubMed22136469
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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