Structure of PDB 8fs6 Chain A Binding Site BS03

Receptor Information
>8fs6 Chain A (length=436) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEQWYEKFKPNCLEQVAIHKRKLKDVQEALDAMFLPNAKHRILLLSGPSG
CSKSTVIKELSKILVPKYRQNKVTEFRGDCIVNDLPQMESFSEFLKGARY
LVMSNLSLILIEDLPNVFHIDTRRRFQQLILQWLYSSEPLLPPLVICITE
CEIPENDNNYRKFGIDYTFSAETIMNKEILMHPRLKRIKFNPINSTLLKK
HLKFICVQNMKMLKEKNKWNKRQEVIDYIAQETGDIRSAITTLQFWATSS
GSLPISTRESTISYFHAIGKVIHGSHSTNNDNEMINNLFENSNNLLSKED
FKLGILENYNTFNKGEFSISDASSIVDCLSECDNMNGLPESNEYGLREVR
KTFRNISKQGHNHGTVYFPREWKVRKLQNSFKVQAEDWLNVSLYKYNAVH
SFRNITLEFGYYAPLIRKCQSYKKIDVVDRIGGPIE
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 chain8fs6 Chain A Residue 601 [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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PDB8fs6 Structures of 9-1-1 DNA checkpoint clamp loading at gaps from start to finish and ramification to biology.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y67 P72 A79 S111 G112 S114 K115 S116 T117 E187 T224 I311 R312 I315
Binding residue
(residue number reindexed from 1)		Y5 P10 A17 S49 G50 S52 K53 S54 T55 E112 T149 I236 R237 I240
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003689 DNA clamp loader activity
Biological Process
GO:0000077 DNA damage checkpoint signaling
GO:0006281 DNA repair
Cellular Component
GO:0005634 nucleus
GO:0031389 Rad17 RFC-like complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8fs6, PDBe:8fs6, PDBj:8fs6
PDBsum8fs6
PubMed37205533
UniProtP32641|RAD24_YEAST Checkpoint protein RAD24 (Gene Name=RAD24)

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