Structure of PDB 7gqt Chain A Binding Site BS02

Receptor Information
>7gqt Chain A (length=421) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FLWPAPNEEQVTCLKMYFGHSSFKPVQWKVIHSVLEERRDNVAVMATGYG
KSLCFQYPPVYVGKIGLVISPLISLMEDQVLQLKMSNIPACFLGSAQSEN
VLTDIKLGKYRIVYVTPEYCSGNMGLLQQLEADIGITLIAVDEAHCISER
DSFRKLGSLKTALPMVPIVALTATASSSIREDIVRCLNLRNPQITCTGFD
RPNLYLEVRRKTGNILQDLQPFLVKTSSHWEFEGPTIIYCPSRKMTQQVT
GELRKLNLSCGTYHAGMSFSTRKDIHHRFVRDEIQCVIATIAFGMGINKA
DIRQVIHYGAPKDMESYYQEIGRAGRDGLQSSCHVLWAPADINLNRHLLT
EIRNEKFRLYKLKMMAKMEKYLHSSRCRRQIILSHFEDKQVQKASLGIMG
TEKCCDNCRSRLDHGGRLEVL
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain7gqt Chain A Residue 1002 [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]
PDB7gqt Chemoproteomic discovery of a covalent allosteric inhibitor of WRN helicase
Resolution2.21 Å
Binding residue
(original residue number in PDB)		H546 S548 Q553 G574 G576 K577 S578 R854 R857
Binding residue
(residue number reindexed from 1)		H20 S22 Q27 G48 G50 K51 S52 R323 R326
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:7gqt, PDBe:7gqt, PDBj:7gqt
PDBsum7gqt
PubMed38658751
UniProtQ14191|WRN_HUMAN Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (Gene Name=WRN)

[Back to BioLiP]