Structure of PDB 6jww Chain A Binding Site BS01

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 IDXTZ
InChIInChI=1S/C16H16N8O3S2/c17-15-22-13-12(14(25)23-15)21-10(8-20-13)7-19-9-1-3-11(4-2-9)29(26,27)24-16-18-5-6-28-16/h1-6,19H,7-8H2,(H,18,24)(H4,17,20,22,23,25)
InChIKeyXKJZNFKQXDBJHJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC1=NC2=C(N=C(CNc3ccc(cc3)[S](=O)(=O)Nc4sccn4)CN2)C(=O)N1
ACDLabs 12.01O=S(=O)(Nc1nccs1)c4ccc(NCC3=NC2=C(N=C(N)NC2=O)NC3)cc4
OpenEye OEToolkits 1.7.2c1cc(ccc1NCC2=NC3=C(NC2)N=C(NC3=O)N)S(=O)(=O)Nc4nccs4
FormulaC16 H16 N8 O3 S2
Name4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000095920774
PDB chain6jww Chain A Residue 801 [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)		F436 G437 D482 N502 M529 D539 D575 F580 G605 K609 R610 R686
Binding residue
(residue number reindexed from 1)		F316 G317 D356 N376 M403 D413 D449 F454 G479 K483 R484 R522
Annotation score2
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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