Structure of PDB 8q3w Chain A Binding Site BS01

Receptor Information
>8q3w Chain A (length=246) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKERIHEYCHRLHLPVMAERWSAMAEYASTHNISYSEFLFRLLEAEIVEK
QARSIQTLIKLSKLPYRKTIDTFDFTAQPSVDERRIRELLTLSFIDRKEN
ILFLGPPGIGKTHLAISIGMEAIARGYKTYFITAHDLVNQLRRADQEGKL
EKKLRVFVKPTVLIIDEMGYLKLDPNSAHYLFQVIARRYEHAPIILTSNK
SFGEWGEIVGDSVLATAMLDRLLHHSIIFNLKGESYRLREKRLQEE
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 chain8q3w Chain A Residue 302 [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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PDB8q3w Molecular basis for transposase activation by a dedicated AAA+ ATPase.
Resolution3.18 Å
Binding residue
(original residue number in PDB)		T72 F73 D74 P107 G108 G110 K111 T112 H113 Y170 Y236 R237
Binding residue
(residue number reindexed from 1)		T72 F73 D74 P107 G108 G110 K111 T112 H113 Y170 Y236 R237
Annotation score4
Gene Ontology
Biological Process
GO:0006260 DNA replication

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Molecular Function
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Biological Process
External links
PDB RCSB:8q3w, PDBe:8q3w, PDBj:8q3w
PDBsum8q3w
PubMed38926614
UniProtQ45619|ISTB_GEOSE Insertion sequence IS5376 putative ATP-binding protein

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