Structure of PDB 4hby Chain A Binding Site BS01

Receptor Information
>4hby 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 ID13F
InChIInChI=1S/C15H15N3O3S/c1-18-10-11-9-13(7-8-14(11)16-15(18)19)22(20,21)17-12-5-3-2-4-6-12/h2-9,17H,10H2,1H3,(H,16,19)
InChIKeyMUQCGKPYCUDNMX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1Cc2cc(ccc2NC1=O)[S](=O)(=O)Nc3ccccc3
OpenEye OEToolkits 1.7.6CN1Cc2cc(ccc2NC1=O)S(=O)(=O)Nc3ccccc3
ACDLabs 12.01O=S(=O)(c1ccc2NC(=O)N(Cc2c1)C)Nc3ccccc3
FormulaC15 H15 N3 O3 S
Name3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
ChEMBLCHEMBL2179384
DrugBank
ZINCZINC000095574451
PDB chain4hby 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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PDB4hby Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		W81 L92 N140
Binding residue
(residue number reindexed from 1)		W40 L51 N99
Annotation score1
Binding affinityMOAD: ic50=4.4uM
PDBbind-CN: -logKd/Ki=5.36,IC50=4.4uM
BindingDB: IC50=4400nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4hby, PDBe:4hby, PDBj:4hby
PDBsum4hby
PubMed23095041
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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