Structure of PDB 8trg Chain H Binding Site BS02

Receptor Information
>8trg Chain H (length=325) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DENKQKALAAALGQIEKQFGKGSIMRLGEDRSMDVETISTGSLSLDIALG
AGGLPMGRIVEIYGPESSGKTTLTLQVIAAAQREGKTCAFIDAEHALDPI
YARKLGVDIDNLLCSQPDTGEQALEICDALARSGAVDVIVVDSVAALTPK
AEIEGEIGDSHMGLAARMMSQAMRKLAGNLKQSNTLLIFINQIRMKIGVM
FGNPETTTGGNALKFYASVRLDIRRIGAVKEGENVVGSETRVKVVKNKIA
APFKQAEFQILYGEGINFYGELVDLGVKEKLIEKAGAWYSYKGEKIGQGK
ANATAWLKDNPETAKEIEKKVRELL
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 chain8trg Chain H Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8trg The LexA-RecA* structure reveals a lock-and-key mechanism for SOS activation
Resolution2.93 Å
Binding residue
(original residue number in PDB)		E68 S69 S70 G71 K72 T73 T74 Y103
Binding residue
(residue number reindexed from 1)		E66 S67 S68 G69 K70 T71 T72 Y101
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003684 damaged DNA binding
GO:0003697 single-stranded DNA binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008094 ATP-dependent activity, acting on DNA
GO:0016887 ATP hydrolysis activity
GO:0140297 DNA-binding transcription factor binding
GO:0140664 ATP-dependent DNA damage sensor activity
Biological Process
GO:0000725 recombinational repair
GO:0006259 DNA metabolic process
GO:0006281 DNA repair
GO:0006310 DNA recombination
GO:0006974 DNA damage response
GO:0009432 SOS response
GO:0010212 response to ionizing radiation
GO:0019985 translesion synthesis
GO:0035825 homologous recombination
GO:0048870 cell motility
Cellular Component
GO:0005737 cytoplasm
GO:0009355 DNA polymerase V complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8trg, PDBe:8trg, PDBj:8trg
PDBsum8trg
PubMed38755298
UniProtP0A7G6|RECA_ECOLI Protein RecA (Gene Name=recA)

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