Structure of PDB 4a9i Chain A Binding Site BS01

Receptor Information
>4a9i Chain A (length=110) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMG
TIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFL
QKVASMPQEE
Ligand information
Ligand IDP9I
InChIInChI=1S/C15H12N2O/c1-11(18)15-10-12(13-6-2-4-8-16-13)14-7-3-5-9-17(14)15/h2-10H,1H3/p+1
InChIKeyWOSGOHDUUBVSBO-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C/C(=C/1\C=C(c2[n+]1cccc2)c3ccccn3)/O
CACTVS 3.385CC(O)=C1C=C(c2ccccn2)c3cccc[n+]13
CACTVS 3.385CC(/O)=C/1C=C(c2ccccn2)c3cccc[n+]/13
ACDLabs 12.01O\C(=C2\C=C(c1ncccc1)c3cccc[n+]23)C
OpenEye OEToolkits 1.9.2CC(=C1C=C(c2[n+]1cccc2)c3ccccn3)O
FormulaC15 H13 N2 O
Name1-[1-(PYRIDIN-2-YL)INDOLIZIN-3-YL]ETHAN-1-ONE
ChEMBL
DrugBank
ZINCZINC000095920609
PDB chain4a9i Chain A Residue 1185 [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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PDB4a9i Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		W97 V103 L108 N156 I162
Binding residue
(residue number reindexed from 1)		W23 V29 L34 N82 I88
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.90,IC50=12.6uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4a9i, PDBe:4a9i, PDBj:4a9i
PDBsum4a9i
PubMed22136404
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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