Structure of PDB 7jy6 Chain I Binding Site BS03

Receptor Information
>7jy6 Chain I (length=300) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMDVETISTGSLSLDIALGAGGLPMGRIVEIYGPESSGKTTLTLQVIAAA
QREGKTCAFIDAEHALDPIYARKLGVDIDNLLCSQPDTGEQALEICDALA
RSGAVDVIVVDSVAALTPKAEIEGEIGDSHMGLAARMMSQAMRKLAGNLK
QSNTLLIFINQIRMKIGVMFGNPETTTGGNALKFYASVRLDIRRIGAVKE
GENVVGSETRVKVVKNKIAAPFKQAEFQILYGEGINFYGELVDLGVKEKL
IEKAGAWYSYKGEKIGQGKANATAWLKDNPETAKEIEKKVRELLLSNPNS
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 chain7jy6 Chain I Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7jy6 Mechanism of strand exchange from RecA-DNA synaptic and D-loop structures.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		S69 G71 K72 T73 T74 Y103 Y264
Binding residue
(residue number reindexed from 1)		S36 G38 K39 T40 T41 Y70 Y231
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7jy6, PDBe:7jy6, PDBj:7jy6
PDBsum7jy6
PubMed33057191
UniProtP0A7G6|RECA_ECOLI Protein RecA (Gene Name=recA)

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