Structure of PDB 7gqu Chain A Binding Site BS02

Receptor Information
>7gqu 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]
FLWPAPNEEQVTCLKMYFGHSSFKPVQWKVIHSVLEERRDNVAVMATGYG
KSLCFQYPPVYVGKIGLVISPLISLMEDQVLQLKMSNIPACFLGSAQSEN
VLTDIKLGKYRIVYVTPEYCSGNMGLLQQLEADIGITLIAVDEAHCISEW
GHDFRDSFRKLGSLKTALPMVPIVALTATASSSIREDIVRCLNLRNPQIT
CTGFDRPNLYLEVRRKTGNILQDLQPFLVKTSSHWEFEGPTIIYCPSRKM
TQQVTGELRKLNLSCGTYHAGMSFSTRKDIHHRFVRDEIQCVIATIAFGM
GINKADIRQVIHYGAPKDMESYYQEIGRAGRDGLQSSCHVLWAPADINLN
RHLLTEIRNEKFRLYKLKMMAKMEKYLHSSRCRRQIILSHFEDKQVQKAS
LGIMGTEKCCDNCRSRLDH
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain7gqu Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7gqu Chemoproteomic discovery of a covalent allosteric inhibitor of WRN helicase
Resolution1.54 Å
Binding residue
(original residue number in PDB)		H546 S548 K550 Q553 T573 G574 G576 K577 S578 R857
Binding residue
(residue number reindexed from 1)		H20 S22 K24 Q27 T47 G48 G50 K51 S52 R331
Annotation score5
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:7gqu, PDBe:7gqu, PDBj:7gqu
PDBsum7gqu
PubMed38658751
UniProtQ14191|WRN_HUMAN Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (Gene Name=WRN)

[Back to BioLiP]