Structure of PDB 3qf7 Chain B Binding Site BS02

Receptor Information
>3qf7 Chain B (length=355) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRPERLTVRNFLGLKNVDIEFQSGITVVEGPNGAGKSSLFEAISFALFGN
GIRYPNSYDYVNRNAVDGTARLVFQFERGGKRYEIIREINALQRKHNAKL
SEILENGKKAAIAAKPTSVKQEVEKILGIEHRTFIRTVFLPQGEIDKLLI
SPPSEITEIISDVFQSKETLEKLEKLLKEKMKKLENEISSLEKKLKEMSD
EYNNLDLLRKYLFDKSNFSRYFTGRVLEAVLKRTKAYLDILTNGRFDIDF
DDEKGGFIIKDWGIERPARGLSGGERALISISLAMSLAEVASGRLDAFFI
DEGFSSLDTENKEKIASVLKELERLNKVIVFITHDREFSEAFDRKLRITG
GVVVN
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain3qf7 Chain B Residue 853 [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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PDB3qf7 The Mre11:Rad50 Structure Shows an ATP-Dependent Molecular Clamp in DNA Double-Strand Break Repair.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L12 G13 N32 G33 A34 G35 K36 S37 S38 R53 Y54 N62 R63 Q142
Binding residue
(residue number reindexed from 1)		L12 G13 N32 G33 A34 G35 K36 S37 S38 R53 Y54 N62 R63 Q142
Annotation score3
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:3qf7, PDBe:3qf7, PDBj:3qf7
PDBsum3qf7
PubMed21458667
UniProtQ9X1X1|RAD50_THEMA DNA double-strand break repair Rad50 ATPase (Gene Name=rad50)

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