Structure of PDB 5z79 Chain A Binding Site BS02

Receptor Information
>5z79 Chain A (length=588) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPRNIAVLNFGTNDKKNCVTILETALYLTEKYLGKIINSSYIYETVPEYI
VRDISWIGDLIPTVENSRYEESEDLIYECKELEVFLKNEKINESIIREVS
VEDYENEARRIIKRNDEIMKKNLTSYFFNLTVVVRTFVEDPLAMLVILKY
IEQIMKNRMIDIDILFFNNYTIFEKSISLKGEDIYKIITKYIHINHTSDQ
NRLDIIQNLGDKIEFLCIPHVYTKYRYSILLCLNDIIPEYKHSTFEEAIR
STYNSYVESFEEKYHINIRKNNKRLYVLKDKVSYLKERTHIVGILNVNYD
SFSDGGLFVDPVKAVERMFEMASDGASVIDIGGESSAPYVVPNPSVTERD
LVMPVLKLFKEEWHKLECEVGGGAVSSLQGKLQKVRDAKPIISIDTVNYD
LFKECVEGELVDILNDISACTHNPEIIKLLRRKNKFYSVVLMHKRGNPHT
MDKLTNYDDLISDIKRYLEDRLHFLVLNGVPRYRVLFDVGLGFAKKHDQS
IKLLQHIHVYDEYPLFLGYSRKRFIVHCMWRFKMSHMRQDKDQLLYQKNI
CGGLAIASYSFYKKVDLIRVHDVLETKAVLDVLTRIHQ
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 A Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		R204 D207 D209 I210 I259 E260 F261 C263 H266 R272
Binding residue
(residue number reindexed from 1)		R158 D161 D163 I164 I213 E214 F215 C217 H220 R226
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

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

[Back to BioLiP]