Structure of PDB 7wni Chain A Binding Site BS01

Receptor Information

>7wni Chain A (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

JGU

InChI

InChI=1S/C33H31F2NO6/c1-18-12-20(13-19(2)30(18)40-11-10-37)29-16-24-31(42-29)25(17-36(5)32(24)38)23-14-21(33(3,4)39)6-8-27(23)41-28-9-7-22(34)15-26(28)35/h6-9,12-17,37,39H,10-11H2,1-5H3

InChIKey

MCDGNYQOWDNEJL-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CN1C=C(c2oc(cc2C1=O)c3cc(C)c(OCCO)c(C)c3)c4cc(ccc4Oc5ccc(F)cc5F)C(C)(C)O
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1OCCO)C)c2cc3c(o2)C(=CN(C3=O)C)c4cc(ccc4Oc5ccc(cc5F)F)C(C)(C)O

Formula

C33 H31 F2 N O6

Name

7-[2-[2,4-bis(fluoranyl)phenoxy]-5-(2-oxidanylpropan-2-yl)phenyl]-2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-furo[3,2-c]pyridin-4-one

PDB chain

7wni Chain A 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	7wni 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	3.12 Å
Binding residue (original residue number in PDB)	W370 P371 F372 V376 L381 N429 V435
Binding residue (residue number reindexed from 1)	W26 P27 F28 V32 L37 N85 V91
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

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

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