Structure of PDB 4hbx Chain A Binding Site BS01

Receptor Information
>4hbx 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 ID14X
InChIInChI=1S/C13H17N3O3S/c1-15-9-10-8-11(4-5-12(10)14-13(15)17)20(18,19)16-6-2-3-7-16/h4-5,8H,2-3,6-7,9H2,1H3,(H,14,17)
InChIKeyJPBCSPCBFLTTPI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1Cc2cc(ccc2NC1=O)[S](=O)(=O)N3CCCC3
OpenEye OEToolkits 1.7.6CN1Cc2cc(ccc2NC1=O)S(=O)(=O)N3CCCC3
ACDLabs 12.01O=S(=O)(c2cc1c(NC(=O)N(C)C1)cc2)N3CCCC3
FormulaC13 H17 N3 O3 S
Name3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one
ChEMBLCHEMBL2179382
DrugBank
ZINCZINC000095574527
PDB chain4hbx 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

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PDB4hbx Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		W81 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W40 L51 N99 I105
Annotation score1
Binding affinityMOAD: ic50=1.9uM
PDBbind-CN: -logKd/Ki=5.72,IC50=1.9uM
BindingDB: IC50=4800nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4hbx, PDBe:4hbx, PDBj:4hbx
PDBsum4hbx
PubMed23095041
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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