Structure of PDB 5dac Chain B Binding Site BS01

Receptor Information
>5dac Chain B (length=432) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKIEKLSILGVRSFGPHHPETIAFNTPLTLIVGYNGSGKTTVIECLKYAT
TGELPPNSTRNGAFIHDPDLVGEKEVRAQVKLSFRSTIGESYVVTRNIQL
LVQRNNKRTQKTLEGSLLLRNNGERTVISTRVAELDKLVSEKLGVPPAIL
DAVIFCHQDDSLWPMSEPAALKKRFDEIFEAQKYTKVIENIRLLKKKKGD
ELKILKEREVQDKANKERAELDLKDAKAKYKETHIKVETTKAAIEDLGRG
MAAVDHAIMQYHSKMMEQINRTIAELWQSTYQGTDIDTIQIRSDVESTTS
SDSGTRRNYNYRVSMVKGDTEMDMRGRCSAGQKVLASIIIRLALAESFCA
NCGLIALDQPTTNLDSDNIRSLAESLHGIIKARQAQGNLQLIVITHDEEF
LKYMQCSDFCDDFYRVKRDEKQNSVIVRESIT
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 chain5dac Chain A Residue 1402 [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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PDB5dac Structural mechanism of ATP-dependent DNA binding and DNA end bridging by eukaryotic Rad50.
Resolution2.503 Å
Binding residue
(original residue number in PDB)		M1201 R1206 S1208 A1209 G1210 Q1211
Binding residue
(residue number reindexed from 1)		M322 R327 S329 A330 G331 Q332
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.-.-
Gene Ontology
Molecular Function
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0006302 double-strand break repair

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Molecular Function
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Biological Process
External links
PDB RCSB:5dac, PDBe:5dac, PDBj:5dac
PDBsum5dac
PubMed26896444
UniProtG0SHW7|RAD50_CHATD DNA repair protein RAD50 (Gene Name=RAD50)

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