Structure of PDB 8pfl Chain A Binding Site BS02

Receptor Information
>8pfl Chain A (length=422) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDKDFLWPAPNEEQVTCLKMYFGHSSFKPVQWKVIHSVLEEARDNVAVMA
TGYGKSLCFQYPPVYVGKIGLVISPLISLMEDQVLQLKMSNIPACFLGSA
QSANVLTDIKLGKYRIVYVTPEYCSGNMGLLQQLEADIGITLIAVDEAHC
ISEWGHDFRDSFRKLGSLKTALPMVPIVALTATASSSIREDIVRCLNLRN
PQITCTGFDRPNLYLEVRRKTGNILQDLQPFLVKTSSHWEFEGPTIIYCP
SRKMTQQVTGELAKLNLSCGTYHAGMSFSTAKDIHHRFVRDEIQCVIATI
AFGMGINKADIRQVIHYGAPKDMESYYQEIGRAGRDGLQSSCHVLWAPAD
INLNRHLLTEIRNAKFRLYKLKMMAKMEKYLHSSRCRRQIILSHFEDKQV
QKASLGIMGTEKCCDNCRSALD
Ligand information
Ligand IDYH8
InChIInChI=1S/C32H33F3N8O5/c1-3-23-27(40-11-13-41(14-12-40)29(46)26-24(44)5-4-10-36-26)30(47)43-31(38-28(39-43)20-8-15-48-16-9-20)42(23)18-25(45)37-22-7-6-21(17-19(22)2)32(33,34)35/h4-8,10,17,44H,3,9,11-16,18H2,1-2H3,(H,37,45)
InChIKeyFLRLAYBOOSONEK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1=C(C(=O)n2c(nc(n2)C3=CCOCC3)N1CC(=O)Nc4ccc(cc4C)C(F)(F)F)N5CCN(CC5)C(=O)c6c(cccn6)O
CACTVS 3.385CCC1=C(N2CCN(CC2)C(=O)c3ncccc3O)C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5C)C(F)(F)F)C6=CCOCC6
FormulaC32 H33 F3 N8 O5
Name2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{N}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain8pfl Chain A Residue 2002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8pfl A WRN inhibitor shows anti-tumor efficacy in MSI-high tumor models
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A706 I725 C727 F730 R732 L737 M826 G827 Y849 Q850 I852 G853 R854 R857
Binding residue
(residue number reindexed from 1)		A184 I203 C205 F208 R210 L215 M304 G305 Y327 Q328 I330 G331 R332 R335
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.-.-
5.6.2.4: DNA 3'-5' helicase.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0004386 helicase activity
GO:0005524 ATP binding
Biological Process
GO:0006310 DNA recombination

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8pfl, PDBe:8pfl, PDBj:8pfl
PDBsum8pfl
PubMed38658754
UniProtQ14191|WRN_HUMAN Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (Gene Name=WRN)

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