Structure of PDB 1ii7 Chain A Binding Site BS03

Receptor Information
>1ii7 Chain A (length=333) Species: 2261 (Pyrococcus furiosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKFAHLADIHLGYEQFHKPQREEEFAEAFKNALEIAVQENVDFILIAGDL
FHSSRPSPGTLKKAIALLQIPKEHSIPVFAIEGNHDRTQRGPSVLNLLED
FGLVYVIGMRKEKVENEYLTSERLGNGEYLVKGVYKDLEIHGMKYMSSAW
FEANKEILKRLFRPTDNAILMLHQGVREVSEARGEDYFEIGLGDLPEGYL
YYALGHIHKRYETSYSGSPVVYPGSLERWDFGDYEVRYEWDGIKFKERYG
VNKGFYIVEDFKPRFVEIKVRPFIDVKIKGSEEEIRKAIKRLIPLIPKNA
YVRLNIGWRKPFDLTEIKELLNVEYLKIDTWRI
Ligand information
Ligand IDDA
InChIInChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeyKHWCHTKSEGGWEX-RRKCRQDMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
FormulaC10 H14 N5 O6 P
Name2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL1206239
DrugBank
ZINCZINC000001713574
PDB chain1ii7 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ii7 Structural biochemistry and interaction architecture of the DNA double-strand break repair Mre11 nuclease and Rad50-ATPase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H10 D49 N84 H85 Y187 H206 I207 H208
Binding residue
(residue number reindexed from 1)		H10 D49 N84 H85 Y187 H206 I207 H208
Annotation score4
Enzymatic activity
Enzyme Commision number 3.1.-.-
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
Biological Process
GO:0000729 DNA double-strand break processing
GO:0006302 double-strand break repair

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1ii7, PDBe:1ii7, PDBj:1ii7
PDBsum1ii7
PubMed11371344
UniProtQ8U1N9|MRE11_PYRFU DNA double-strand break repair protein Mre11 (Gene Name=mre11)

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