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Receptor Information

>2odw Chain A (length=308) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PDREKALELAMAQIDKNFGKGSVMRLGEEVRQPISVIPTGSISLDVALGI
GGLPRGRVIEIYGPESSGKTTVALHAVANAQAAGGIAAFIDAEHALDPEY
AKKLGVDTDSLLVSQPDTGEQALEIADMLVRSGALDIIVIDSVAALVPRA
EIEGVGLQARLMSQALRKMTGALNNSGTTAIFINQLRETGGKALKFYASV
RLDVRRIETLKDGTDAVGNRTRVKVVKNKVSPPFKQAEFDILYGQGISRE
GSLIDMGVEHGFIRKSGSWFTYEGEQLGQGKENARKFLLENTDVANEIEK
KIKEKLGI

Ligand ID

AGS

InChI

InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1

InChIKey

NLTUCYMLOPLUHL-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01	O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O

Formula

C10 H16 N5 O12 P3 S

Name

PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE

PDB chain

2odw Chain A Residue 430 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2odw 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
Resolution	3.3 Å
Binding residue (original residue number in PDB)	E70 S71 S72 G73 K74 T75 T76 D102 Y105 Q196 G267
Binding residue (residue number reindexed from 1)	E65 S66 S67 G68 K69 T70 T71 D97 Y100 Q185 G244
Annotation score	4

Enzyme Commision number

3.4.99.37: Deleted entry.

	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

PDB	RCSB:2odw, PDBe:2odw, PDBj:2odw
PDBsum	2odw
PubMed	17306300
UniProt	Q59560\|RECA_MYCS2 Protein RecA (Gene Name=recA)

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Structure of PDB 2odw Chain A Binding Site BS01