Structure of PDB 4ci6 Chain A Binding Site BS01

Receptor Information
>4ci6 Chain A (length=358) Species: 7108 (Spodoptera frugiperda) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VAALVVDNGSGMCKAGFAGDDAPRAVFPSIVGRPRSYVGDEAQSKRGILT
LKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPVLLTEAPLNPKANR
EKMTQIMFETFNSPAMHVAIQAVLSLYASGRTTGIVLDSGDGVSHTVPIY
EGYALPHAILRLDLAGRDLTDYLMKILTERGYSFTTTAEREIVRDIKEKL
CYVALDFEQEMATAAASTSLEKSYELPDGQVIAIGNERFRCPEALFQPSF
LGMESCGIHETVYNSIMKCDVDIRKDLYANTVMSGGTTMYPGIADRMQKE
ITALAPSTIKTKIIAPPERKYSVWIGGSILASLSTFQQMWISKEEYDESG
PGIVHRKC
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 chain4ci6 Chain A Residue 1380 [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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PDB4ci6 Yersinia Effector Yopo Uses Actin as Bait to Phosphorylate Proteins that Regulate Actin Polymerization.
Resolution2.651 Å
Binding residue
(original residue number in PDB)		G13 S14 G15 K18 G156 D157 G158 V159 R210 K213 E214 G301 G302 M305 Y306
Binding residue
(residue number reindexed from 1)		G9 S10 G11 K14 G140 D141 G142 V143 R194 K197 E198 G285 G286 M289 Y290
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
Biological Process
GO:0000281 mitotic cytokinesis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4ci6, PDBe:4ci6, PDBj:4ci6
PDBsum4ci6
PubMed25664724
UniProtG3CKA6

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