Structure of PDB 4akn Chain A Binding Site BS01

Receptor Information
>4akn Chain A (length=112) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMG
TIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFL
QKVASMPQEEQE
Ligand information
Ligand IDS5B
InChIInChI=1S/C25H25N3O3/c1-14-22(15(2)31-28-14)16-10-11-17-21(12-16)26-13-18(24(29)30)23(17)27-20-9-7-6-8-19(20)25(3,4)5/h6-13H,1-5H3,(H,26,27)(H,29,30)
InChIKeyOWUQUQCSBQATFQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c3cnc1cc(ccc1c3Nc2ccccc2C(C)(C)C)c4c(onc4C)C
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2ccc3c(c2)ncc(c3Nc4ccccc4C(C)(C)C)C(=O)O
CACTVS 3.385Cc1onc(C)c1c2ccc3c(Nc4ccccc4C(C)(C)C)c(cnc3c2)C(O)=O
FormulaC25 H25 N3 O3
Name4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid
ChEMBLCHEMBL2017269
DrugBank
ZINCZINC000084635698
PDB chain4akn Chain A Residue 1188 [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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PDB4akn Identification of a Novel Series of Bet Family Bromodomain Inhibitors: Binding Mode and Profile of I-Bet151 (Gsk1210151A).
Resolution1.82 Å
Binding residue
(original residue number in PDB)		W97 F99 L108 N156 I162
Binding residue
(residue number reindexed from 1)		W23 F25 L34 N82 I88
Annotation score1
Binding affinityMOAD: ic50=0.79uM
PDBbind-CN: -logKd/Ki=6.10,IC50=0.79uM
BindingDB: IC50=794.33nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4akn, PDBe:4akn, PDBj:4akn
PDBsum4akn
PubMed22437115
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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