Structure of PDB 2g88 Chain A Binding Site BS01

Receptor Information
>2g88 Chain A (length=331) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAQQAPDREKALELAMAQIDKNFGKGSVMRLGEEVRQPISVIPTGSISLD
VALGIGGLPRGRVIEIYGPESSGKTTVALHAVANAQAAGGIAAFIDAEHA
LDPEYAKKLGVDTDSLLVSQPDTGEQALEIADMLVRSGALDIIVIDSVAA
LVPRAEIEGVGLQARLMSQALRKMTGALNNSGTTAIFINQLRTTGGKALK
FYASVRLDVRRIETLKDGTDAVGNRTRVKVVKNKVSPPFKQAEFDILYGQ
GISREGSLIDMGVEHGFIRKSGSWFTYEGEQLGQGKENARKFLLENTDVA
NEIEKKIKEKLGIGAVVTAEADDVLPAPVDF
Ligand information
Ligand IDDTP
InChIInChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeySUYVUBYJARFZHO-RRKCRQDMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
FormulaC10 H16 N5 O12 P3
Name2'-DEOXYADENOSINE 5'-TRIPHOSPHATE
ChEMBLCHEMBL335538
DrugBankDB03222
ZINCZINC000008215662
PDB chain2g88 Chain A Residue 832 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2g88 Crystallographic identification of an ordered C-terminal domain and a second nucleotide-binding site in RecA: new insights into allostery.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		E70 S71 G73 K74 T75 T76 D102 Y105 Q196 Y266
Binding residue
(residue number reindexed from 1)		E70 S71 G73 K74 T75 T76 D102 Y105 Q190 Y248
Annotation score3
Enzymatic activity
Enzyme Commision number ?
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:2g88, PDBe:2g88, PDBj:2g88
PDBsum2g88
PubMed16648362
UniProtQ7X416

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