Structure of PDB 8a5q Chain V Binding Site BS01

Receptor Information
>8a5q Chain V (length=362) Species: 209285 (Thermochaetoides thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVAALVIDNGSGMCKAGFAGDDAPRAVFPSIVGRPRHDSYVGDEAQSKRG
ILTLRYPIEHGVVTNWDDMEKIWHHTFYNELRVAPEEHPVLLTEAPINPK
SNREKMTQIVFETFNAPAFYVSIQAVLSLYASGRTTGIVLDSGDGVTHVV
PIYEGFSLPHAIARLDMAGRDLTDYLMKILAERGYTFSTTAEREIVRDIK
EKLCYVALDFEQEIQTAAQSSHLEKSYELPDGQVITIGNERFRAPEALFQ
PSVLGLESGGIHVTTFNSIMKCDVDVRKDLYGNIVMSGGTTMYPGLSDRM
QKEITALAPSSMKVKIIAPPERKYSVWIGGSILASLSTFQQMWISKQEYD
ESGPSIVHRKCF
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 chain8a5q Chain V Residue 500 [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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PDB8a5q Structural mechanism of extranucleosomal DNA readout by the INO80 complex.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		G13 S14 G15 K18 G156 D157 G182 K213 E214 G302 K336
Binding residue
(residue number reindexed from 1)		G10 S11 G12 K15 G143 D144 G169 K200 E201 G289 K323
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
Cellular Component
GO:0005856 cytoskeleton

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8a5q, PDBe:8a5q, PDBj:8a5q
PDBsum8a5q
PubMed36490333
UniProtG0SE15

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