Structure of PDB 2fsg Chain B Binding Site BS01

Receptor Information
>2fsg Chain B (length=743) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RNDRTLRRMRKVVNIINAMEPEMEKLSDEELKGKTAEFRARLEKGEVLEN
LIPEAFAVVREASKRVFGMRHFDVQLLGGMVLNERCIAEMRTGEGKTLTA
TLPAYLNALTGKGVHVVTVNDYLAQRDAENNRPLFEFLGLTVGINLPGMP
APAKREAYAADITYGTNNEYGFDYLRDNMAFSPEERVQRKLHYALVDEVD
SILIDEARTPLIISGPAEDSSEMYKRVNKIIPHLIRVLIEELLVKEGIMD
EGESLYSPANIMLMHHVTAALRAHQNENQTLASITFQNYFRLYEKLAGMT
GTADTEAFEFSSIYKLDTVVVPTNRPMIRKDLPDLVYMTEAEKIQAIIED
IKERTAKGQPVLVGTISIEKSELVSNELTKAGIKHNVLNAKFHANEAAIV
AQAGYPAAVTIATNMAGRGTDIVLGGSWQAEVAALENPTAEQIEKIKADW
QVRHDAVLEAGGLHIIGTERHESRRIDNQLRGRSGRQGDAGSSRFYLSME
DALMRIFASDRVSGMMRKLGMKPGEAIEHPWVTKAIANAQRKVESRNFDI
RKQLLEYDDVANDQRRAIYSQRNELLDVSDVSETINSIREDVFKATIDAY
IPPQSLEEMWDIPGLQERLKNDFDLDLPIAEWLDKEPELHEETLRERILA
QSIEVYQRKEEVVGAEMMRHFEKGVMLQTLDSLWKEHLAAMDYLRQGIHL
RGYAQKDPKQEYKRESFSMFAAMLESLKYEVISTLSKVQVRMP
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain2fsg Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2fsg Structure of dimeric SecA, the Escherichia coli preprotein translocase motor.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		M81 R82 F84 Q87 G105 G107 K108 T109 L110 R509
Binding residue
(residue number reindexed from 1)		M69 R70 F72 Q75 G93 G95 K96 T97 L98 R418
Annotation score4
Enzymatic activity
Enzyme Commision number 7.4.2.8: protein-secreting ATPase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008270 zinc ion binding
GO:0008564 protein-exporting ATPase activity
GO:0042802 identical protein binding
GO:0043021 ribonucleoprotein complex binding
GO:0043022 ribosome binding
GO:0046872 metal ion binding
GO:0070678 preprotein binding
Biological Process
GO:0006605 protein targeting
GO:0006612 protein targeting to membrane
GO:0006886 intracellular protein transport
GO:0009306 protein secretion
GO:0015031 protein transport
GO:0017038 protein import
GO:0043952 protein transport by the Sec complex
GO:0061077 chaperone-mediated protein folding
GO:0065002 intracellular protein transmembrane transport
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0009898 cytoplasmic side of plasma membrane
GO:0016020 membrane
GO:0031522 cell envelope Sec protein transport complex

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2fsg, PDBe:2fsg, PDBj:2fsg
PDBsum2fsg
PubMed17229438
UniProtP10408|SECA_ECOLI Protein translocase subunit SecA (Gene Name=secA)

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