Structure of PDB 8pfo Chain A Binding Site BS02

Receptor Information
>8pfo Chain A (length=419) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDKDFLWPAPNEEQVTCLKMYFGHSSFKPVQWKVIHSVLEEARDNVAVMA
TGKSLCFQYPPVYVGKIGLVISPLISLMEDQVLQLKMSNIPACFLGSAQS
ANVLTDIKLGKYRIVYVTPEYCSGNMGLLQQLEADIGITLIAVDEAHCIS
EWGHDFRDSFRKLGSLKTALPMVPIVALTATASSSIREDIVRCLNLRNPQ
ITCTGFDRPNLYLEVRRKTGNILQDLQPFLVKTSHWEFEGPTIIYCPSRK
MTQQVTGELAKLNLSCGTYHAGMSFSTAKDIHHRFVRDEIQCVIATIAFG
MGINKADIRQVIHYGAPKDMESYYQEIGRAGRDGLQSSCHVLWAPADINL
NRHLLTEIRNAKFRLYKLKMMAKMEKYLHSSRCRRQIILSHFEDKQVQKA
SLGIMGTEKCCDNCRSALD
Ligand information
Ligand IDYHC
InChIInChI=1S/C31H31ClF3N9O5/c1-3-22-25(41-8-10-42(11-9-41)28(47)24-26(46)17(2)36-16-37-24)29(48)44-30(39-27(40-44)18-6-12-49-13-7-18)43(22)15-23(45)38-21-5-4-19(14-20(21)32)31(33,34)35/h4-6,14,16,46H,3,7-13,15H2,1-2H3,(H,38,45)
InChIKeyXKYVECRUZPCRQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1=C(C(=O)n2c(nc(n2)C3=CCOCC3)N1CC(=O)Nc4ccc(cc4Cl)C(F)(F)F)N5CCN(CC5)C(=O)c6c(c(ncn6)C)O
CACTVS 3.385CCC1=C(N2CCN(CC2)C(=O)c3ncnc(C)c3O)C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)C6=CCOCC6
FormulaC31 H31 Cl F3 N9 O5
Name~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain8pfo 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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PDB8pfo A WRN inhibitor shows anti-tumor efficacy in MSI-high tumor models
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A706 I725 C727 R732 L737 M826 G827 Y849 Q850 I852 G853 R854 R857 R910 I913
Binding residue
(residue number reindexed from 1)		A182 I201 C203 R208 L213 M301 G302 Y324 Q325 I327 G328 R329 R332 R385 I388
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:8pfo, PDBe:8pfo, PDBj:8pfo
PDBsum8pfo
PubMed38658754
UniProtQ14191|WRN_HUMAN Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (Gene Name=WRN)

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