Structure of PDB 4mr6 Chain A Binding Site BS01

Receptor Information
>4mr6 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]
LSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMD
LSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDV
FEFRYAKMPD
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 chain4mr6 Chain A Residue 505 [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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PDB4mr6 RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomain.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		P371 F372 V376 L383 N429 H433 V435
Binding residue
(residue number reindexed from 1)		P26 F27 V31 L38 N84 H88 V90
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.60,Kd=251nM
BindingDB: Kd=5800nM,IC50=251nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4mr6, PDBe:4mr6, PDBj:4mr6
PDBsum4mr6
PubMed24248379
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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