Structure of PDB 4alh Chain A Binding Site BS01

Receptor Information
>4alh Chain A (length=108) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMG
TIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFL
QKVASMPQ
Ligand information
Ligand IDA9P
InChIInChI=1S/C11H11NO/c1-8-11(9(2)13-12-8)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyBHAXDAUULXCVEK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1c2ccccc2
ACDLabs 12.01n2oc(c(c1ccccc1)c2C)C
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2ccccc2
FormulaC11 H11 N O
Name3,5 DIMETHYL-4-PHENYL-1,2-OXAZOLE
ChEMBLCHEMBL1828979
DrugBank
ZINCZINC000033836256
PDB chain4alh 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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PDB4alh Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		P98 F99 L108 N156 I162
Binding residue
(residue number reindexed from 1)		P24 F25 L34 N82 I88
Annotation score1
Binding affinityBindingDB: IC50=34300nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4alh, PDBe:4alh, PDBj:4alh
PDBsum4alh
PubMed22136469
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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