Structure of PDB 1ube Chain A Binding Site BS01

Receptor Information
>1ube Chain A (length=303) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APDREKALELAMAQIDKNFGKGSVMRLGEEVRQPISVIPTGSISLDVALG
IGGLPRGRVIEIYGPESSGKTTVALHAVANAQAAGGIAAFIDAEHALDPE
YAKKLGVDTDSLLVSQPDTGEQALEIADMLVRSGALDIIVIDSVAALVPR
AEIEGLQARLMSQALRKMTGALNNSGTTAIFINQTGGKALKFYASVRLDV
RRIETLKDGTDAVGNRTRVKVVKNKVSPPFKQAEFDILYGQGISREGSLI
DMGVEHGFIRKSGSWFTYEGEQLGQGKENARKFLLENTDVANEIEKKIKE
KLG
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 chain1ube Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ube Crystal Structures of Mycobacterium smegmatis RecA and Its Nucleotide Complexes
Resolution3.3 Å
Binding residue
(original residue number in PDB)		S71 S72 G73 K74 T75 T76 Y105 G267
Binding residue
(residue number reindexed from 1)		S67 S68 G69 K70 T71 T72 Y101 G240
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003684 damaged 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: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:0005737 cytoplasm
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:1ube, PDBe:1ube, PDBj:1ube
PDBsum1ube
PubMed12837805
UniProtQ59560|RECA_MYCS2 Protein RecA (Gene Name=recA)

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