Structure of PDB 5z79 Chain D Binding Site BS01

Receptor Information
>5z79 Chain D (length=577) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RNIAVLNFGTNDKKNCVTILETALYLTEKYLGKIINSSYIYETVPEYIGE
VTPRDISWIGDLIPTVENSRYEESEDLIYECKELEVFLKNEKINESIIRE
VSVEDYENEARRIIKRNDEIMKKNLEQYYTSYFFNLTVVVRTFVEDPLAM
LVILKYIEQIMKRMIDIDILFFNNYTIFEKSISLKGEDIYKIITKYIHIN
HTSDQNRLDIIQNLGDKIEFLCIPHVYTKYRYSILLCLNDIIPEYKHSTF
EEAIRSTYNSYVESFEEKYHINIRKNNKRLYVLKDKVSYLKERTHIVGIL
NVNYDSFSDGGLFVDPVKAVERMFEMASDGASVIDIGGESSAPYVVPNPS
VTERDLVMPVLKLFKEEWHKLECEVGGGSLQGKLQKVRDAKPIISIDTVN
YDLFKECVEGELVDILNDISACTHNPEIIKLLRRKNKFYSVVLMHKRGNP
HTMDKLTNYDDLISDIKRYLEDRLHFLVLNGVPRYRVLFDVGLGFAKKHD
QSIKLLQHIHVYDEYPLFLGYSRKRFIVHCMQLLYQKNICGGLAIASYSF
YKKVDLIRVHDVLETKAVLDVLTRIHQ
Ligand information
Ligand IDHH2
InChIInChI=1S/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)
InChIKeyAMDUVUKDRBIVAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCc1nc2C(=O)NC(=Nc2nc1)N
CACTVS 3.341NC1=Nc2ncc(CO[P](O)(=O)O[P](O)(O)=O)nc2C(=O)N1
CACTVS 3.341NC1=Nc2ncc(CO[P@@](O)(=O)O[P](O)(O)=O)nc2C(=O)N1
OpenEye OEToolkits 1.5.0c1c(nc2c(n1)N=C(NC2=O)N)COP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0c1c(nc2c(n1)N=C(NC2=O)N)CO[P@](=O)(O)OP(=O)(O)O
FormulaC7 H9 N5 O8 P2
Name6-HYDROXYMETHYLPTERIN-DIPHOSPHATE;
[PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE
ChEMBL
DrugBankDB04047
ZINCZINC000012504112
PDB chain5z79 Chain D Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		N342 S347 F348 S381 D454 N474 I476 M501 D547 G577 R697 H699
Binding residue
(residue number reindexed from 1)		N301 S306 F307 S340 D397 N417 I419 M444 D490 G520 R558 H560
Annotation score2
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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