Structure of PDB 7v2j Chain A Binding Site BS01

Receptor Information

>7v2j Chain A (length=131) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

HHHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQ
QPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFT
NCYIYNKPGDDIVLMAEALEKLFLQKINELP

Ligand information

InChI=1S/C17H18N2O5S/c1-4-14-13-9-15(17(23-3)10-16(13)24-18-14)19-25(20,21)12-7-5-11(22-2)6-8-12/h5-10,19H,4H2,1-3H3

QDPZIJXJBVSBJA-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3ccc(cc3)OC
CACTVS 3.385	CCc1noc2cc(OC)c(N[S](=O)(=O)c3ccc(OC)cc3)cc12

Formula

C17 H18 N2 O5 S

Name

~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-4-methoxy-benzenesulfonamide

PDB chain

7v2j 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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Structure summary

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PDB	7v2j Design, synthesis and pharmacological characterization of N-(3-ethylbenzo[d]isoxazol-5-yl) sulfonamide derivatives as BRD4 inhibitors against acute myeloid leukemia.
Resolution	2.24 Å
Binding residue (original residue number in PDB)	W81 V87 L94 N140 D145
Binding residue (residue number reindexed from 1)	W47 V53 L60 N106 D111
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:7v2j, PDBe:7v2j, PDBj:7v2j
PDBsum	7v2j
PubMed	35264812
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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