Structure of PDB 4hbv Chain A Binding Site BS01

Receptor Information

>4hbv 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

InChI=1S/C9H9BrN2O/c1-12-5-6-4-7(10)2-3-8(6)11-9(12)13/h2-4H,5H2,1H3,(H,11,13)

FZPAKYJRNKYQBY-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CN1Cc2cc(ccc2NC1=O)Br
ACDLabs 12.01	Brc1ccc2NC(=O)N(Cc2c1)C
CACTVS 3.370	CN1Cc2cc(Br)ccc2NC1=O

Formula

C9 H9 Br N2 O

Name

6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one

ZINC000004141959

PDB chain

4hbv Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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PDB	4hbv Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
Resolution	1.63 Å
Binding residue (original residue number in PDB)	W81 P82 F83 L92 I146
Binding residue (residue number reindexed from 1)	W40 P41 F42 L51 I105
Annotation score	1
Binding affinity	MOAD: ic50=23uM PDBbind-CN: -logKd/Ki=4.64,IC50=23uM BindingDB: IC50=23000nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4hbv, PDBe:4hbv, PDBj:4hbv
PDBsum	4hbv
PubMed	23095041
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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