Structure of PDB 4dth Chain A Binding Site BS01

Receptor Information
>4dth Chain A (length=356) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATPDFPTHFPKSSIGIENELAGLVVAMPANSAQKFGYVKSAQGDALFMLT
KDMNQGSYQRPPSLQDGKNYQNWQTHTVELVSYPCEMDDKAAVETRKQAM
LWLATHFTTHIDQSNHQPLAPIQSEDGRFVIEITNAKHVIAAGNGISAES
QGQTITMTPSGQQATVGVAAKGFGTSATPELRLLESAPWYQKSLKSQFAS
LTSAENLDDKELAANVFAYLTSIYLKTAELAKKFGIYINEWDPMSEQITP
NANGLTDPKVKNAWEILPRTKPSKIVEILSKSDAKAVMKHIKPQLQSRYS
ESLSKNVFQYFQDGGEVAGHGINNATVGDKHSPELAILFEFRTVPNELQS
YLPKTE
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 chain4dth 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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PDB4dth Structure of a VgrG Vibrio cholerae toxin ACD domain in complex with ATP and Mg++
Resolution1.78 Å
Binding residue
(original residue number in PDB)		F4 S12 G14 I15 S81 P83 K260 R268 I321 L337
Binding residue
(residue number reindexed from 1)		F5 S13 G15 I16 S82 P84 K261 R269 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:4dth, PDBe:4dth, PDBj:4dth
PDBsum4dth
PubMed
UniProtA0A0H3AIG7|VGRG1_VIBC3 Actin cross-linking toxin VgrG1 (Gene Name=vgrG1)

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