Structure of PDB 4e96 Chain A Binding Site BS01

Receptor Information
>4e96 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]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELP
Ligand information
Ligand ID0NS
InChIInChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)
InChIKeyTXZPMHLMPKIUGK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1Cc2cc(ccc2NC1=O)NS(=O)(=O)c3ccccc3OC
ACDLabs 12.01O=S(=O)(c1ccccc1OC)Nc2ccc3NC(=O)N(Cc3c2)C
CACTVS 3.370COc1ccccc1[S](=O)(=O)Nc2ccc3NC(=O)N(C)Cc3c2
FormulaC16 H17 N3 O4 S
Name2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide
ChEMBLCHEMBL2179387
DrugBank
ZINCZINC000086003193
PDB chain4e96 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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PDB4e96 Identification of a chemical probe for bromo and extra C-terminal bromodomain inhibition through optimization of a fragment-derived hit.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		W81 L94 N140 I146
Binding residue
(residue number reindexed from 1)		W40 L53 N99 I105
Annotation score1
Binding affinityMOAD: ic50=0.22uM
PDBbind-CN: -logKd/Ki=6.66,IC50=0.22uM
BindingDB: IC50=220nM,Kd=136nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4e96, PDBe:4e96, PDBj:4e96
PDBsum4e96
PubMed23095041
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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