Structure of PDB 3bxz Chain A Binding Site BS01

Receptor Information
>3bxz Chain A (length=438) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSRNDRTLRRMRKVVNIINAMEPEMEKLSDEELKGKTAEFRARLEKGEVL
ENLIPEAFAVVREASKRVFGMRHFDVQLLGGMVLNERCIAEMRTGEGKTL
TATLPAYLNALTGKGVHVVTVNDYLAQRDAENNRPLFEFLGLTVGINLPG
MPAPAKREAYAADITYGTNNEYGFDYLRDNMAFSPEERVQRKLHYALVDE
VDSILIDEARTPLIILASITFQNYFRLYEKLAGMTGTADTEAFEFSSIYK
LDTVVVPTNRPMIRKDLPDLVYMTEAEKIQAIIEDIKERTAKGQPVLVGT
ISIEKSELVSNELTKAGIKHNVLNAKFHANEAAIVAQAGYPAAVTIATNM
AGRGTDIVLGGSWQAEVAALENPTAEQIEKIKADWQVRHDAVLEAGGLHI
IGTERHESRRIDNQLRGRSGRQGDAGSSRFYLSMEDAL
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 chain3bxz Chain A 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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PDB3bxz Analysis of the isolated SecA DEAD motor suggests a mechanism for chemical-mechanical coupling.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		M81 F84 Q87 G105 G107 K108 T109
Binding residue
(residue number reindexed from 1)		M71 F74 Q77 G95 G97 K98 T99
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=6.72,Kd=0.19uM
Enzymatic activity
Enzyme Commision number 7.4.2.8: protein-secreting ATPase.
Gene Ontology
Biological Process
GO:0006605 protein targeting
GO:0006886 intracellular protein transport
GO:0017038 protein import
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3bxz, PDBe:3bxz, PDBj:3bxz
PDBsum3bxz
PubMed18761349
UniProtP10408|SECA_ECOLI Protein translocase subunit SecA (Gene Name=secA)

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