Structure of PDB 6fnx Chain A Binding Site BS01

Receptor Information

>6fnx 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/C14H14N4O2/c1-2-17-9-15-12-11(17)13(19)16-14(20)18(12)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,16,19,20)

XEPOHOPPWDSWQR-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CCn1cnc2c1C(=O)NC(=O)N2Cc3ccccc3
CACTVS 3.385	CCn1cnc2N(Cc3ccccc3)C(=O)NC(=O)c12

Formula

C14 H14 N4 O2

Name

7-ethyl-3-(phenylmethyl)purine-2,6-dione

ZINC000003886299

PDB chain

6fnx Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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PDB	6fnx Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach.
Resolution	1.19 Å
Binding residue (original residue number in PDB)	W81 P82 F83 V87 N140 I146
Binding residue (residue number reindexed from 1)	W40 P41 F42 V46 N99 I105
Annotation score	1
Binding affinity	MOAD: ic50=12.6uM PDBbind-CN: -logKd/Ki=4.90,IC50=12.6uM BindingDB: IC50=12589nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6fnx, PDBe:6fnx, PDBj:6fnx
PDBsum	6fnx
PubMed	29883107
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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