Structure of PDB 4bw4 Chain A Binding Site BS01

Receptor Information
>4bw4 Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand ID9B6
InChIInChI=1S/C22H16F3N5O4/c1-10-17(11(2)34-29-10)12-8-13-18(28-20(12)32-3)19-14(9-26-13)27-21(31)30(19)15-6-4-5-7-16(15)33-22(23,24)25/h4-9H,1-3H3,(H,27,31)
InChIKeyRNXZKJNNYCWPJH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2cc3c(c4c(cn3)NC(=O)N4c5ccccc5OC(F)(F)F)nc2OC
CACTVS 3.385COc1nc2c(cc1c3c(C)onc3C)ncc4NC(=O)N(c5ccccc5OC(F)(F)F)c24
ACDLabs 12.01FC(F)(F)Oc1ccccc1N4C(=O)Nc3cnc2cc(c(nc2c34)OC)c5c(onc5C)C
FormulaC22 H16 F3 N5 O4
Name7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(2-(trifluoromethoxy)phenyl)-1h-imidazo[4,5-c][1,5]naphthyridin-2(3h)-one
ChEMBL
DrugBank
ZINCZINC000098208617
PDB chain4bw4 Chain A Residue 1169 [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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PDB4bw4 Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 L92 N140 I146 M149
Binding residue
(residue number reindexed from 1)		W40 P41 F42 L51 N99 I105 M108
Annotation score1
Binding affinityMOAD: ic50=631nM
PDBbind-CN: -logKd/Ki=6.20,IC50=0.63uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4bw4, PDBe:4bw4, PDBj:4bw4
PDBsum4bw4
PubMed24000170
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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