Structure of PDB 5eis Chain A Binding Site BS01

Receptor Information
>5eis 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 ID5OU
InChIInChI=1S/C14H13ClN4O2/c1-2-18-8-16-12-11(18)13(20)17-14(21)19(12)7-9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3,(H,17,20,21)
InChIKeyZUHFEYWVQFKDLX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCn1cnc2c1C(=O)NC(=O)N2Cc3ccc(cc3)Cl
CACTVS 3.385CCn1cnc2N(Cc3ccc(Cl)cc3)C(=O)NC(=O)c12
FormulaC14 H13 Cl N4 O2
Name3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
ChEMBLCHEMBL3775058
DrugBank
ZINCZINC000263621364
PDB chain5eis 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]
PDB5eis Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		P82 F83 V87 N140 I146
Binding residue
(residue number reindexed from 1)		P41 F42 V46 N99 I105
Annotation score1
Binding affinityMOAD: Kd=1.8uM
PDBbind-CN: -logKd/Ki=5.74,Kd=1.8uM
BindingDB: IC50=1900nM,Kd=1800nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5eis, PDBe:5eis, PDBj:5eis
PDBsum5eis
PubMed26735842
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]