Structure of PDB 8a5d Chain W Binding Site BS01

Receptor Information
>8a5d Chain W (length=432) Species: 209285 (Thermochaetoides thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADIYGGDEVSALVLDPGYCNTRAGFAGEEMPKQVIPSFYGHVDGRDLFGD
EVIVPRAGFEVRNYMNRDSMVEDWDAATRVWEYLLVQRLQPPRPTPASKN
GLNVKPLTENPLLMTEAPWNTPKAREKAIEVVMENWGTPAFWLSRTPVLA
AFAAGKATALVIDVGGANTSVTAIHDGMVLKRSIQRSPAAGVWLSGQIRS
MWKSQDPPVNVVPTFMVENKKPVEAGAPPDCRLRNFGFPIHDSFRAFEEE
RVLTEFKESVVEVWRGPGKYLNPGNEDFAKTQPGRVFEFPDGSNQMWREQ
RYRVAEGMWDETAAYPSLNPDEAAITKAQTIPALIKAALDGVDVDLRPNL
LGNVVVTGSTSLLNGFNDRLNHELTNMYPGLKIKLHAAGLTSERRFGAWI
GGSILASLGTFHQMWISRKEYEENGAGIVEKR
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 W 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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PDB8a5d Structural mechanism of extranucleosomal DNA readout by the INO80 complex.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G29 Y30 C31 N32 R34 S81 G200 T288 K291 E292 S393
Binding residue
(residue number reindexed from 1)		G17 Y18 C19 N20 R22 S69 G166 T254 K257 E258 S359
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003682 chromatin binding
Biological Process
GO:0006281 DNA repair
GO:0006357 regulation of transcription by RNA polymerase II
Cellular Component
GO:0016514 SWI/SNF complex
GO:0035267 NuA4 histone acetyltransferase 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
UniProtG0SBW4

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