Structure of PDB 3tho Chain A Binding Site BS01

Receptor Information
>3tho Chain A (length=357) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHMRPERLTVRNFLGLKNVDIEFQSGITVVEGPNGAGKSSLFEAISFALF
GNGIRYPNSYDYVNRNAVDGTARLVFQFERGGKRYEIIREINALQRKHNA
KLSEILENGKKAAIAAKPTSVKQEVEKILGIEHRTFIRTVFLPQGEIDKL
LISPPSEITEIISDVFQSKETLEKLEKLLKEKMKKLENEISSSLEKKLKE
MSDEYNNLDLLRKYLFDKSNFSRYFTGRVLEAVLKRTKAYLDILTNGRFD
IDFDDEKGGFIIKDWGIERPARGLSGGERALISISLAMSLAEVASGRLDA
FFIDEGFSSLCTENKEKIASVLKELERLNKVIVFITCDREFSEAFDRKLR
ITGGVVV
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3tho Chain A Residue 1452 [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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PDB3tho ATP driven structural changes of the bacterial Mre11:Rad50 catalytic head complex.
Resolution2.6081 Å
Binding residue
(original residue number in PDB)		L12 G13 N32 G33 A34 G35 K36 S37 S38 R53 Y54 V61 N62 R63 E798
Binding residue
(residue number reindexed from 1)		L14 G15 N34 G35 A36 G37 K38 S39 S40 R55 Y56 V63 N64 R65 E305
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.-.-
Gene Ontology
Molecular Function
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0006302 double-strand break repair

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3tho, PDBe:3tho, PDBj:3tho
PDBsum3tho
PubMed21937514
UniProtQ9X1X1|RAD50_THEMA DNA double-strand break repair Rad50 ATPase (Gene Name=rad50)

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