Structure of PDB 7wln Chain B Binding Site BS01

Receptor Information

>7wln Chain B (length=110) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPM
DLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQD
VFEFRYAKMP

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

7wln Chain B Residue 501 [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	7wln 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	2.85 Å
Binding residue (original residue number in PDB)	W370 P371 F372 V376 D377 L381 N429 H433 V435
Binding residue (residue number reindexed from 1)	W26 P27 F28 V32 D33 L37 N85 H89 V91
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:7wln, PDBe:7wln, PDBj:7wln
PDBsum	7wln
PubMed	35333526
UniProt	P25440\|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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