Structure of PDB 4dtf Chain A Binding Site BS01

Receptor Information
>4dtf 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 IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain4dtf 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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PDB4dtf Structure of a VgrG Vibrio cholerae toxin ACD domain in complex with AMP-PNP and Mg++
Resolution2.12 Å
Binding residue
(original residue number in PDB)		F4 S12 G14 I15 S81 P83 T164 L337
Binding residue
(residue number reindexed from 1)		F5 S13 G15 I16 S82 P84 T165 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:4dtf, PDBe:4dtf, PDBj:4dtf
PDBsum4dtf
PubMed
UniProtA0A0H3AIG7|VGRG1_VIBC3 Actin cross-linking toxin VgrG1 (Gene Name=vgrG1)

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