Structure of PDB 5z79 Chain C Binding Site BS02

Receptor Information
>5z79 Chain C (length=599) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPRNIAVLNFGTNDKKNCVTILETALYLTEKYLGKIINSSYIYETVPEYI
IGEVTEGERDISWIGDLIPTVENSRYEESEDLIYECKELEVFLKNEKINE
SIIREVSVEDYENEARRIIKRNDEIMKKNLEQDKYYTSYFFNLTVVVRTF
VEDPLAMLVILKYIEQIMKNRMIDIDILFFNNYTIFEKSISLKGEDIYKI
ITKYIHINHTSDQNRLDIIQNLGDKIEFLCIPHVYTKYRYSILLCLNDII
PEYKHSTFEEAIRSTYNSYVESFEEKYHINIRKNNKRLYVLKDKVSYLKE
RTHIVGILNVNYDSFSDGGLFVDPVKAVERMFEMASDGASVIDIGGESSA
PYVVPNPSVTERDLVMPVLKLFKEEWHKLECEVGGGSSLQGKLQKVRDAK
PIISIDTVNYDLFKECVEGELVDILNDISACTHNPEIIKLLRRKNKFYSV
VLMHKRGNPHTMDKLTNYDDLISDIKRYLEDRLHFLVLNGVPRYRVLFDV
GLGFAKKHDQSIKLLQHIHVYDEYPLFLGYSRKRFIVHCMWRFKMSHMRQ
DKDQLLYQKNICGGLAIASYSFYKKVDLIRVHDVLETKAVLDVLTRIHQ
Ligand information
Ligand IDAPC
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKeyCAWZRIXWFRFUQB-IOSLPCCCSA-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)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[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)(CP(=O)(O)OP(=O)(O)O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC11 H18 N5 O12 P3
NameDIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL132722
DrugBankDB02596
ZINCZINC000008295117
PDB chain5z79 Chain C Residue 1102 [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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PDB5z79 Structure of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase-dihydropteroate synthase fromPlasmodium vivaxsheds light on drug resistance
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L178 K182 R204 D207 D209 I210 I259 E260 F261 C263 H266
Binding residue
(residue number reindexed from 1)		L158 K162 R171 D174 D176 I177 I226 E227 F228 C230 H233
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.6.3: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase.
Gene Ontology
Molecular Function
GO:0003848 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase activity
GO:0004156 dihydropteroate synthase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009396 folic acid-containing compound biosynthetic process
GO:0016310 phosphorylation
GO:0042558 pteridine-containing compound metabolic process
GO:0044237 cellular metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046656 folic acid biosynthetic process
Cellular Component
GO:0005740 mitochondrial envelope

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5z79, PDBe:5z79, PDBj:5z79
PDBsum5z79
PubMed30104413
UniProtA5JZS1

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