Structure of PDB 4mr3 Chain A Binding Site BS01

Receptor Information
>4mr3 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 ID1K0
InChIInChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
InChIKeyNETXMUIMUZJUTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCO)c(C)c3
ACDLabs 12.01O=C2c3c(N=C(c1cc(c(OCCO)c(c1)C)C)N2)cc(OC)cc3OC
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1OCCO)C)C2=Nc3cc(cc(c3C(=O)N2)OC)OC
FormulaC20 H22 N2 O5
Name2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one
ChEMBLCHEMBL2393130
DrugBankDB12000
ZINCZINC000043199551
PDB chain4mr3 Chain A Residue 202 [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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PDB4mr3 RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomain.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		W81 P82 Q85 V87 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 Q44 V46 L51 N99 I105
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.94,Kd=1142nM
BindingDB: IC50=510nM,Kd=1100nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4mr3, PDBe:4mr3, PDBj:4mr3
PDBsum4mr3
PubMed24248379
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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