Structure of PDB 6g0h Chain A Binding Site BS01

Receptor Information

>6g0h 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 ID

EGE

InChI

InChI=1S/C18H15N5O5S/c19-14-10-16(24)13(18(25)26)9-15(14)22-21-11-4-6-12(7-5-11)29(27,28)23-17-3-1-2-8-20-17/h1-10,24H,19H2,(H,20,23)(H,25,26)/b22-21+

InChIKey

KIEQFSOPBAHUOM-QURGRASLSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3cc(c(cc3N)O)C(=O)O
CACTVS 3.385	Nc1cc(O)c(cc1N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)C(O)=O
OpenEye OEToolkits 2.0.6	c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)/N=N/c3cc(c(cc3N)O)C(=O)O

Formula

C18 H15 N5 O5 S

Name

4-azanyl-2-oxidanyl-5-[(~{E})-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid

ChEMBL

DrugBank

ZINC

PDB chain

6g0h 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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Structure summary

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PDB	6g0h Discovery of an Unexpected Similarity in Ligand Binding Between BRD4 and PPARgamma
Resolution	1.907 Å
Binding residue (original residue number in PDB)	W81 P82 L92 D145 I146 M149
Binding residue (residue number reindexed from 1)	W40 P41 L51 D104 I105 M108
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6g0h, PDBe:6g0h, PDBj:6g0h
PDBsum	6g0h
PubMed
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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