Structure of PDB 2zri Chain A Binding Site BS01

Receptor Information
>2zri Chain A (length=317) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APDREKALELAMAQIDKNFGKGSVMRLGEEVRQPISVIPTGSISLDVALG
IGGLPRGRVIEIYGPESSGKTTVALHAVANAQAAGGIAAFIDAEHALDPE
YAKKLGVDTDSLLVSQPDTGEQALEIADMLVRSGALDIIVIDSVAALVPR
AEIEGEMGDSHVGLQARLMSQALRKMTGALNNSGTTAIFINALREKTTTG
GKALKFYASVRLDVRRIETLKDGTDAVGNRTRVKVVKNKVSPPFKQAEFD
ILYGQGISREGSLIDMGVEHGFIRKSGSWFTYEGEQLGQGKENARKFLLE
NTDVANEIEKKIKEKLG
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 chain2zri 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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PDB2zri Functionally important movements in RecA molecules and filaments: studies involving mutation and environmental changes
Resolution3.3 Å
Binding residue
(original residue number in PDB)		E70 S71 S72 G73 K74 T75 T76 D102 Y105 R229
Binding residue
(residue number reindexed from 1)		E66 S67 S68 G69 K70 T71 T72 D98 Y101 R216
Annotation score5
Enzymatic activity
Enzyme Commision number 3.4.99.37: Deleted entry.
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:2zri, PDBe:2zri, PDBj:2zri
PDBsum2zri
PubMed19020353
UniProtQ59560|RECA_MYCS2 Protein RecA (Gene Name=recA)

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