Structure of PDB 2oep Chain A Binding Site BS01

Receptor Information
>2oep Chain A (length=324) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDREKALELAMAQIDKNFGKGSVMRLGEEVRQPISVIPTGSISLDVALGI
GGLPRGRVIEIYGPESSGKTTVALHAVANAQAAGGIAAFIDAEHALDPEY
AKKLGVDTDSLLVSQPDTGEQALEIADMLVRSGALDIIVIDSVAALVPRA
EIEGEMGDSHVGLQARLMSQALRKMTGALNNSGTTAIFINQLEKIGVMFG
SPETTTGGKALKFYASVRLDVRRIETLKDGTDAVGNRTRVKVVKNKVSPP
FKQAEFDILYGQGISREGSLIDMGVEHGFIRKSGSWFTYEGEQLGQGKEN
ARKFLLENTDVANEIEKKIKEKLG
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 chain2oep Chain A Residue 350 [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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PDB2oep Snapshots of RecA protein involving movement of the C-domain and different conformations of the DNA-binding loops: crystallographic and comparative analysis of 11 structures of Mycobacterium smegmatis RecA
Resolution3.1 Å
Binding residue
(original residue number in PDB)		E70 S71 S72 G73 K74 T75 T76 Y105 Y266 G267
Binding residue
(residue number reindexed from 1)		E65 S66 S67 G68 K69 T70 T71 Y100 Y260 G261
Annotation score5
Enzymatic activity
Enzyme Commision number 3.4.99.37: Deleted entry.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003697 single-stranded DNA binding
GO:0005524 ATP binding
GO:0008094 ATP-dependent activity, acting on DNA
GO:0016887 ATP hydrolysis activity
GO:0046872 metal ion binding
GO:0140664 ATP-dependent DNA damage sensor activity
Biological Process
GO:0006259 DNA metabolic process
GO:0006281 DNA repair
GO:0006310 DNA recombination
GO:0009432 SOS response
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2oep, PDBe:2oep, PDBj:2oep
PDBsum2oep
PubMed17306300
UniProtQ7X416

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