Structure of PDB 4don Chain A Binding Site BS01

Receptor Information
>4don Chain A (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand ID3PF
InChIInChI=1S/C9H10N2O/c1-11-6-7-4-2-3-5-8(7)10-9(11)12/h2-5H,6H2,1H3,(H,10,12)
InChIKeyGINUUQLRYXHAPB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.0		CN1Cc2ccccc2NC1=O
ACDLabs 12.01O=C2Nc1c(cccc1)CN2C
FormulaC9 H10 N2 O
Name3-methyl-3,4-dihydroquinazolin-2(1H)-one
ChEMBLCHEMBL1230189
DrugBank
ZINCZINC000004975882
PDB chain4don 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]
PDB4don Brd4 Bromodomain 1 complex with a fragment 3,4-Dihydro-3-methyl-2(1H)-quinazolinon
Resolution1.52 Å
Binding residue
(original residue number in PDB)		P82 L92 I146
Binding residue
(residue number reindexed from 1)		P40 L50 I104
Annotation score1
Binding affinityBindingDB: Kd=102000nM,IC50=39000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4don, PDBe:4don, PDBj:4don
PDBsum4don
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]