Structure of PDB 6s3i Chain A Binding Site BS02

Receptor Information
>6s3i Chain A (length=434) Species: 56957 (Thermus oshimai) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSSEQQRAFLAVTQTPHPAHLITGPAGTGKTTLLYALQEFYKGRAVTLAP
TGTAALQARGQTVHSFFRFPARLLRYRHPEDIRPPGPHSPLRKAIEQMEV
LILDEVGMVRVDLLEAMDWALRKTRKRLEEPFGGVKVLLLGDTRQLEPVV
PGGEEALYIARTWGGPFFFQAHVWEEVALRVHRLWESQRQREDPLFAELL
KRLRQGDPQALETLNRAAVRPDGGEEPGTLILTPRRKEADALNLKRLEAL
PGKPLEYQAQVKGEFAETDFPTEAALTLKKGAQVILLRNDPLGEYFNGDL
GWVEDLEAEALAVRLKRNGRRVVIRPFVWEKIVYTYDSEREEIKPQVVGT
FRQVPVRLAWALTVHKAQGLTLDKVHLELGRGLFAHGQLYVALTRVRRLQ
DLSLSRPIAPTELLWRPEVEVFETRIQEGIWQKS
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 chain6s3i 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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PDB6s3i Structural and functional studies of SF1B Pif1 from Thermus oshimai reveal dimerization-induced helicase inhibition.
Resolution2.455 Å
Binding residue
(original residue number in PDB)		Q72 G94 G96 K97 T98 T99 Q255 R256
Binding residue
(residue number reindexed from 1)		Q5 G27 G29 K30 T31 T32 Q188 R189
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003678 DNA helicase activity
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0000723 telomere maintenance
GO:0006281 DNA repair

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6s3i, PDBe:6s3i, PDBj:6s3i
PDBsum6s3i
PubMed33784404
UniProtK7RJ88

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