Structure of PDB 4a9l Chain A Binding Site BS01

Receptor Information
>4a9l Chain A (length=126) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTE
Ligand information
Ligand IDP9L
InChIInChI=1S/C14H19N3O4S/c1-15-10-11-9-12(3-4-13(11)16(2)14(15)18)22(19,20)17-5-7-21-8-6-17/h3-4,9H,5-8,10H2,1-2H3
InChIKeyLFBDSGLXLXJATE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1Cc2cc(ccc2N(C1=O)C)S(=O)(=O)N3CCOCC3
CACTVS 3.385CN1Cc2cc(ccc2N(C)C1=O)[S](=O)(=O)N3CCOCC3
ACDLabs 12.01O=S(=O)(N1CCOCC1)c3cc2c(N(C(=O)N(C)C2)C)cc3
FormulaC14 H19 N3 O4 S
Name1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one
ChEMBLCHEMBL1950957
DrugBank
ZINCZINC000001422669
PDB chain4a9l Chain A Residue 1171 [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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PDB4a9l Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 V87 L92 L94 Y139 N140 I146 M149
Binding residue
(residue number reindexed from 1)		W40 P41 F42 V46 L51 L53 Y98 N99 I105 M108
Annotation score1
Binding affinityBindingDB: IC50=30000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4a9l, PDBe:4a9l, PDBj:4a9l
PDBsum4a9l
PubMed22136404
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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