Structure of PDB 5dw2 Chain A Binding Site BS01

Receptor Information
>5dw2 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 ID5GD
InChIInChI=1S/C24H29N3O4/c1-15-11-17(12-16(2)22(15)31-10-9-27-7-5-6-8-27)23-25-19-13-18(29-3)14-20(30-4)21(19)24(28)26-23/h11-14H,5-10H2,1-4H3,(H,25,26,28)
InChIKeyPQZDYFRDRHRZGF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1OCCN2CCCC2)C)C3=Nc4cc(cc(c4C(=O)N3)OC)OC
ACDLabs 12.01c21cc(OC)cc(c1C(NC(=N2)c4cc(C)c(OCCN3CCCC3)c(C)c4)=O)OC
CACTVS 3.385COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCN4CCCC4)c(C)c3
FormulaC24 H29 N3 O4
Name2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one
ChEMBLCHEMBL4466553
DrugBank
ZINCZINC000113632440
PDB chain5dw2 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5dw2 RVX-297- a novel BD2 selective inhibitor of BET bromodomains.
Resolution1.12 Å
Binding residue
(original residue number in PDB)		P82 F83 V87 L92 N140 D144 I146
Binding residue
(residue number reindexed from 1)		P41 F42 V46 L51 N99 D103 I105
Annotation score1
Binding affinityMOAD: Kd=1.44uM
PDBbind-CN: -logKd/Ki=5.84,Kd=1.44uM
BindingDB: IC50=20nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dw2, PDBe:5dw2, PDBj:5dw2
PDBsum5dw2
PubMed27282480
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]