Structure of PDB 3etl Chain A Binding Site BS01

Receptor Information
>3etl Chain A (length=302) Species: 39152 (Methanococcus maripaludis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADVLTELPGVGPSTADKLIEGGYLDFMKIATATIGELTDIEGISEKAAAK
MIMAARDLCDLGFKSGVELLKQRQSVWRLSTGSTELDTVLAGGIESQSVT
EFAGMFGSGKTQIMHQTCVNLQMREKIFADLEGVVEEELEAPKAVYIDTE
GTFRPERVVQMAEGAGIDGQTVLDNTFVARAYNSDMQMLFAEKIEDLIKG
GNNIKLVIIDSLTSTFRNEFTGRGKLAERQQKLGRHMATLNKLADLYNCI
VLVTNQVAGHAATFRFFLRKSKGDKRVAKLYDSPHLPDSEAVFRITEKGI
QD
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 chain3etl Chain A Residue 401 [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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PDB3etl Conservation of a conformational switch in RadA recombinase from Methanococcus maripaludis.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F107 G108 G110 K111 T112 Q113 R158 Q161 E317
Binding residue
(residue number reindexed from 1)		F106 G107 G109 K110 T111 Q112 R157 Q160 E297
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003677 DNA binding
GO:0003684 damaged DNA binding
GO:0005524 ATP binding
GO:0008094 ATP-dependent activity, acting on DNA
GO:0016887 ATP hydrolysis activity
GO:0140664 ATP-dependent DNA damage sensor activity
Biological Process
GO:0006259 DNA metabolic process
GO:0006281 DNA repair
GO:0006310 DNA recombination
GO:0006974 DNA damage response

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3etl, PDBe:3etl, PDBj:3etl
PDBsum3etl
PubMed19465774
UniProtP0CW58|RADA_METMI DNA repair and recombination protein RadA (Gene Name=radA)

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