Structure of PDB 4e1f Chain A Binding Site BS01

Receptor Information
>4e1f Chain A (length=355) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATPDFPTHFPKSSIGIQNELAGLVVAMPANSAQKFGYVKSAQGDALFMLT
KDMNQGSYQRPPSLQDGKNYQNWQTHTVELVSYPCEMDDKAAVETRKQAM
LWLATHFTTHIDQSNHQPLAPIQSEDGRFVIEITNAKHVIAAGNGISAES
QGQTITMTPSGQQATVGVAAKGFGTSATPELRLLESAPWYQKSLKSQFAS
LTSAENLDDKELAANVFAYLTSIYLKTAELAKKFGIYINEWDPMSEQITP
NANGLTDPKVKNAWEILPRTKPSKIVEILSKSDAKAVMKHIKPQLQSRYS
ESLSKNVFQYFQDGGEVAGHGINNATVGDKHSPELAILFEFRTVPNELQS
YLPKT
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 chain4e1f Chain A Residue 401 [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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PDB4e1f Structure and functional characterization of the Vibrio cholerae toxin from the VgrG/MARTX family.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F4 S12 G14 I15 S81 P83 T164 I321 L337
Binding residue
(residue number reindexed from 1)		F5 S13 G15 I16 S82 P84 T165 I322 L338
Annotation score4
Enzymatic activity
Enzyme Commision number 6.3.2.-
Gene Ontology
Biological Process
GO:0007015 actin filament organization

View graph for
Biological Process
External links
PDB RCSB:4e1f, PDBe:4e1f, PDBj:4e1f
PDBsum4e1f
PubMed
UniProtA0A0H3AIG7|VGRG1_VIBC3 Actin cross-linking toxin VgrG1 (Gene Name=vgrG1)

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