Structure of PDB 7wky Chain B Binding Site BS01

Receptor Information

>7wky Chain B (length=109) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDM
GTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLF
LQKINELPT

Ligand information

Ligand ID

JFR

InChI

InChI=1S/C33H34FN3O4/c1-18-12-22(34)13-19(2)29(18)40-27-11-10-21(33(3,4)39)14-23(27)25-17-37(5)32(38)24-15-28(41-30(24)25)26-16-35-31(36-26)20-8-6-7-9-20/h10-17,20,39H,6-9H2,1-5H3,(H,35,36)

InChIKey

QSRRNUBIKNVQHO-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)C4CCCC4)c5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3oc(c4)c5cnc([nH]5)C6CCCC6)C)C(C)(C)O)C)F

Formula

C33 H34 F N3 O4

Name

2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one

PDB chain

7wky Chain B 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	7wky Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
Resolution	2.83 Å
Binding residue (original residue number in PDB)	W81 F83 V87 L92 L94 N140 I146
Binding residue (residue number reindexed from 1)	W24 F26 V30 L35 L37 N83 I89
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:7wky, PDBe:7wky, PDBj:7wky
PDBsum	7wky
PubMed	35333526
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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