Structure of PDB 1mo3 Chain A Binding Site BS01

Receptor Information
>1mo3 Chain A (length=313) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTQTPDREKALELAVAQIEKSYGKGSVMRLGDEARQPISVIPTGSIALDV
ALGIGGLPRGRVIEIYGPESSGKTTVALHAVANAQAAGGVAAFIDAEHAL
DPDYAKKLGVDTDSLLVSQPDTGEQALEIADMLIRSGALDIVVIDSVAAL
VPRAELEGEMHVGLQARLMSQALRKMTGALNNSGTTAIFINQLRTGGKAL
KFYASVRMDVRRVETLKDGTNAVGNRTRVKVVKNKCLAPFKQAEFDILYG
KGISREGSLIDMGVDQGLIRKSGAWFTYEGEQLGQGKENARNFLVENADV
ADEIEKKIKEKLG
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 chain1mo3 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mo3 Structural studies on MtRecA-nucleotide complexes: Insights into DNA and nucleotide binding and the structural signature of NTP recognition
Resolution3.1 Å
Binding residue
(original residue number in PDB)		S70 S71 G72 K73 T74 T75 D101 Y104 Y265 G266
Binding residue
(residue number reindexed from 1)		S70 S71 G72 K73 T74 T75 D101 Y104 Y249 G250
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.-.-
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:0140664 ATP-dependent DNA damage sensor activity
Biological Process
GO:0006259 DNA metabolic process
GO:0006281 DNA repair

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Molecular Function
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Biological Process
External links
PDB RCSB:1mo3, PDBe:1mo3, PDBj:1mo3
PDBsum1mo3
PubMed12557189
UniProtP9WHJ3|RECA_MYCTU Protein RecA (Gene Name=recA)

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