Structure of PDB 6jwx Chain A Binding Site BS02

Receptor Information
>6jwx Chain A (length=544) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IQELILSEENKTNIAVLNLGTNDRRNAVLILETALHLVEKYLGKIINTSY
LYETVPEYIVVNYINELMQNLEESKYEENKELIDKCEEYETFLKNGKVDN
SILKEVNVENYLLECNNIIVKNDEIMKNNTSYFYNLTVVVKTFVNDPLSM
LVVIKYIEELMKRIIDIDILFFNDFTIFMKNIKLEKNMIYKILSKYIHLE
IINNMVDNIEFLSIPHVYTTHRYSILLCLNDMIPEYKHNVLNNTIRCLYN
KYVSRMKEQYNINIKENNKRIYVLKDRISYLKEKTNIVGILNVNYVEPKR
AVQRMFEMINEGASVIDIGGESKISERDLVVPVLQLFQKEWNDIKNKIVK
CDAKPIISIDTINYNVFKECVDNDLVDILNDISACTNNPEIIKLLKKKNK
FYSVVLMHKRGNPHTMDKLTNYDNLVYDIKNYLEQRLNFLVLNGIPRYRI
LFDIGLGFAKKHDQSIKLLQNIHVYDEYPLFIGYSRKRFIAHCMNDQLLY
QKNICGGLAIASYSYYKKVDLIRVHDVLETKSVLDVLTKIDQVK
Ligand information
Ligand IDPH2
InChIInChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)
InChIKeyCQQNNQTXUGLUEV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC2=C(N=C(CO)CN2)C(=O)N1
ACDLabs 10.04O=C1NC(=NC=2NCC(=NC1=2)CO)N
OpenEye OEToolkits 1.5.0C1C(=NC2=C(N1)N=C(NC2=O)N)CO
FormulaC7 H9 N5 O2
Name2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE
ChEMBLCHEMBL1233322
DrugBankDB02119
ZINC
PDB chain6jwx Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jwx The structure of Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase reveals the basis of sulfa resistance.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T57 V58 P59 E60 Y61 F163 N165 D208 R326
Binding residue
(residue number reindexed from 1)		T54 V55 P56 E57 Y58 F133 N135 D166 R222
Annotation score5
Enzymatic activity
Enzyme Commision number 2.5.1.15: dihydropteroate synthase.
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: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:6jwx, PDBe:6jwx, PDBj:6jwx
PDBsum6jwx
PubMed31883412
UniProtQ25704

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