Structure of PDB 6jww Chain A Binding Site BS05

Receptor Information
>6jww 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]
QELILSEENKTNIAVLNLGTNDRRNAVLILETALHLVEKYLGKIINTSYL
YETVPEYIVNYINELMQNLEESKYEENKELIDKCEEYETFLKNGKVDNSI
LKEVNVENYLLECNNIIVKNDTSYFYNLTVVVKTFVNDPLSMLVVIKYIE
ELMKIIDIDILFFNDFTIFMKNIKLEKNMIYKILSKYIHLEQEIINNMVD
NIEFLSIPHVYTTHRYSILLCLNDMIPEYKHNVLNNTIRCLYNKYVSRMK
EQYNINIKENNKRIYVLKDRISYLKEKTNIVGILNVNFVEPKRAVQRMFE
MINEGASVIDIGGESFGPKISERDLVVPVLQLFQKEWNDIKNKIVKCDAK
PIISIDTINYNVFKECVDNDLVDILNDISACTNNPEIIKLLKKKNKFYSV
VLMHKRGNPHTMDKLTNYDNLVYDIKNYLEQRLNFLVLNGIPRYRILFDI
GLGFAKKHDQSIKLLQNIHVYDEYPLFIGYSRKRFITHCMNDDKDQLLYQ
KNICGGLAIASYSYYKKVDLIRVHDVLETKSVLDVLTKIDQVKD
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain6jww Chain A Residue 807 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jww The structure of Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase reveals the basis of sulfa resistance.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		E42 G46 K47 E99
Binding residue
(residue number reindexed from 1)		E38 G42 K43 E76
Annotation score1
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:6jww, PDBe:6jww, PDBj:6jww
PDBsum6jww
PubMed31883412
UniProtQ25704

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