Structure of PDB 8a5d Chain U Binding Site BS01

Receptor Information
>8a5d Chain U (length=600) Species: 209285 (Thermochaetoides thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SERVLAREGLERTDNGMRQTSWPEVQPINQKNYYTDYMKRDDQILSLRLQ
NEANRERLVMDPSKIIVIHPGSQNLRIGFASDALPKTIPMVLGTQYSQTE
SEMHEALPRRQFEGRTMEQQYGEEWVKKYQKMCSDLKVTMRANKLKVLPN
SKDLVVNFNRRTEPEIISQHNDPLQVEWTNVNKAPEDGTTQKVFIGQQAL
RIAEDSSPKYKLWWPIQHGWLNEDDYPTRAHLFDDLEMLLDRALRRELGL
TKKADWKQYSCVIVIPDLYDKRYVELLLHLCIEFFDLSRVAFIQESMAAT
FGAGYTQACVVDVGAQKTSISCVEDGLVIEDSRVNLKYGGYDVTETFIKM
MLYDNFPYQDINLRRRHDFLLAEELKMKYCTLSQANISVQAFDFHLRAPN
QPTRKYQFKFYDEVILAPMGFYDPSIFDNSTKLRGRRKLIDRSYNAYDVD
MPDDPTSSAQLAILAMVQPSQRSAKEIAAERDAVLPIAPLDVAILTSIQH
AAKGDEKKVRELVGSIMVVGGGAKIPHFAPFLEEKLKIRRPDLADRILVS
RSAREMDEQVVVWKGASVFAKLSTNDSWVTNYEYKMLGSRCIYMKLLWHY
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain8a5d 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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PDB8a5d Structural mechanism of extranucleosomal DNA readout by the INO80 complex.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G112 S113 Q114 N115 R117 A356 Q357 K358 E414 K417 M418 G668
Binding residue
(residue number reindexed from 1)		G71 S72 Q73 N74 R76 A315 Q316 K317 E373 K376 M377 G521
Annotation score1
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:8a5d, PDBe:8a5d, PDBj:8a5d
PDBsum8a5d
PubMed36490333
UniProtG0S519

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