Structure of PDB 8q4d Chain S Binding Site BS03

Receptor Information
>8q4d Chain S (length=247) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NMKERIHEYCHRLHLPVMAERWSAMAEYASTHNISYSEFLFRLLEAEIVE
KQARSIQTLIKLSKLPYRKTIDTFDFTAQPSVDERRIRELLTLSFIDRKE
NILFLGPPGIGKTHLAISIGMEAIARGYKTYFITAHDLVNQLRRADQEGK
LEKKLRVFVKPTVLIIDQMGYLKLDPNSAHYLFQVIARRYEHAPIILTSN
KSFGEWGEIVGDSVLATAMLDRLLHHSIIFNLKGESYRLREKRLQEE
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 chain8q4d Chain S 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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PDB8q4d Molecular basis for transposase activation by a dedicated AAA+ ATPase.
Resolution3.62 Å
Binding residue
(original residue number in PDB)		F73 D74 P107 G108 I109 G110 K111 T112 H113 Y170 Y236 R237
Binding residue
(residue number reindexed from 1)		F74 D75 P108 G109 I110 G111 K112 T113 H114 Y171 Y237 R238
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:8q4d, PDBe:8q4d, PDBj:8q4d
PDBsum8q4d
PubMed38926614
UniProtQ45619|ISTB_GEOSE Insertion sequence IS5376 putative ATP-binding protein

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