Structure of PDB 8a5q Chain U Binding Site BS02

Receptor Information
>8a5q Chain U (length=606) Species: 209285 (Thermochaetoides thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVSERVLAREGLERTDNGMRQTSWPEVQPINQKNYYTDYMKRDDQILSLR
LQNEANRERLVKTAQMDPSKIIVIHPGSQNLRIGFASDALPKTIPMVLGT
QYSQTESEMHEALPRRQFEGRTMEQQYGEEWVKKYQKMCSDLKVTMRANK
LKVLPNSKDLVVNFNRRTEPEIISQHNDPLQVEWTNVNKAPEDGTTQKVF
IGQQALRIAEDSSPKYKLWWPIQHGWLNEDDYPTRAHLFDDLEMLLDRAL
RRELGLTKKADWKQYSCVIVIPDLYDKRYVELLLHLCIEFFDLSRVAFIQ
ESMAATFGAGYTQACVVDVGAQKTSISCVEDGLVIEDSRVNLKYGGYDVT
ETFIKMMLYDNFPYQDINLRRRHDFLLAEELKMKYCTLSQANISVQAFDF
HLRAPNQPTRKYQFKFYDEVILAPMGFYDPSIFDNSTKLRGRRKLIDRSY
NAYDVDMPDDPTSSAQLAILAMVQPSQRSAKEIAAERDAVLPIAPLDVAI
LTSIQHAAKGDEKKVRELVGSIMVVGGGAKIPHFAPFLEEKLKIRRPDLA
DRILVSRSAREMDEQVVVWKGASVFAKLSTNDSWVTNYEYKMLGSRCIYM
KLLWHY
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 U Residue 900 [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)		S113 Q114 N115 R117 G355 A356 E414 K417 M418 G668 G669 K671
Binding residue
(residue number reindexed from 1)		S78 Q79 N80 R82 G320 A321 E379 K382 M383 G527 G528 K530
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006302 double-strand break repair
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus
GO:0031011 Ino80 complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8a5q, PDBe:8a5q, PDBj:8a5q
PDBsum8a5q
PubMed36490333
UniProtG0S519

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