Structure of PDB 3auy Chain B Binding Site BS01

Receptor Information
>3auy Chain B (length=357) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSMILKEIRMNNFKSHVNSRIKFEKGIVAIIGENGSGKSSIFEAVFFALF
GAGSFNYDTIITKGKKSVYVELDFEVNGNNYKIIREYDSGRGGAKLYKNG
KPYATTISAVNKAVNEILGVDRNMFLNSIYIKQGEIAKFLSLKPSEKLET
VAKLLGIDEFEKCYQKMGEIVKEYEKRLERIEGELNYNLEKEKEKLTKFV
EYLDKVRRIFGRNGFQAYLREKYVPLIQKYLNEAFSEFDLPYSFVELTKD
FEVRVHAPNGVLTIDNLSGGEQIAVALSLRLAIANALIGNRVECIILDEP
TVYLDENRRAKLAEIFRKVKSIPQMIIITHHRELEDVADVIINVKKDGNV
SKVKING
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 chain3auy Chain B Residue 1006 [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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PDB3auy Crystal Structure of the Mre11-Rad50-ATP S Complex: Understanding the Interplay between Mre11 and Rad50
Resolution2.7 Å
Binding residue
(original residue number in PDB)		K14 S15 G35 G37 K38 S39 S40 K64 K994
Binding residue
(residue number reindexed from 1)		K14 S15 G35 G37 K38 S39 S40 K63 K346
Annotation score5
Enzymatic activity
Enzyme Commision number ?
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:3auy, PDBe:3auy, PDBj:3auy
PDBsum3auy
PubMed
UniProtQ58718|RAD50_METJA DNA double-strand break repair Rad50 ATPase (Gene Name=rad50)

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