Structure of PDB 7gqs Chain A Binding Site BS01

Receptor Information
>7gqs Chain A (length=425) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LWPAPNEEQVTCLKMYFGHSSFKPVQWKVIHSVLEERRDNVAVMATGYGK
SLCFQYPPVYVGKIGLVISPLISLMEDQVLQLKMSNIPACFLGSAQSENV
LTDIKLGKYRIVYVTPEYCSGNMGLLQQLEADIGITLIAVDEAHCISEWG
HDFRDSFRKLGSLKTALPMVPIVALTATASSSIREDIVRCLNLRNPQITC
TGFDRPNLYLEVRRKTGNILQDLQPFLVKTSSHWEFEGPTIIYCPSRKMT
QQVTGELRKLNLSCGTYHAGMSFSTRKDIHHRFVRDEIQCVIATIAFGMG
INKADIRQVIHYGAPKDMESYYQEIGRAGRDGLQSSCHVLWAPADINLNR
HLLTEIRNEKFRLYKLKMMAKMEKYLHSSRCRRQIILSHFEDKQVQKASL
GIMGTEKCCDNCRSRLDHGGRLEVL
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 chain7gqs 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

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PDB7gqs Chemoproteomic discovery of a covalent allosteric inhibitor of WRN helicase
Resolution1.57 Å
Binding residue
(original residue number in PDB)		H546 S548 Q553 G574 G576 K577 S578
Binding residue
(residue number reindexed from 1)		H19 S21 Q26 G47 G49 K50 S51
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:7gqs, PDBe:7gqs, PDBj:7gqs
PDBsum7gqs
PubMed38658751
UniProtQ14191|WRN_HUMAN Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (Gene Name=WRN)

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