Structure of PDB 6jwx Chain B Binding Site BS01

Receptor Information
>6jwx Chain B (length=526) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNIAVLNLGTNDRRNAVLILETALHLVEKYLGKIINTSYLYETVPNYINE
LMQNLEESKYEENKELIDKCEEYETFLKNGKVDNSILKEVNVENYLLECN
NIIVKNDEIYFYNLTVVVKTFVNDPLSMLVVIKYIEELMKRIIDIDILFF
NDFTIFMKNIKLEKNMIYKILSKYIHLIINNMVDNIEFLSIPHVYTTHRY
SILLCLNDMIPEYKHNVLNNTIRCLYNKYVSRMKEQYNINIKENNKRIYV
LKDRISYLKEKTNIVGILNVNEPKRAVQRMFEMINEGASVIDIGGEISER
DLVVPVLQLFQKEWNDAKPIISIDTINYNVFKECVDNDLVDILNDISACT
NNPEIIKLLKKKNKFYSVVLMHKRGNPHTMDKLTNYDNLVYDIKNYLEQR
LNFLVLNGIPRYRILFDIGLGFAKKHDQSIKLLQNIHVYDEYPLFIGYSR
KRFIAHCMNDKDQLLYQKNICGGLAIASYSYYKKVDLIRVHDVLETKSVL
DVLTKIDQVKDPNSSSVDKLAAALEH
Ligand information
Ligand IDCKL
InChIInChI=1S/C19H21N9O5S/c1-32-14-16(23-9-24-18(14)33-2)28-34(30,31)12-5-3-10(4-6-12)21-7-11-8-22-15-13(25-11)17(29)27-19(20)26-15/h3-6,9,21H,7-8H2,1-2H3,(H,23,24,28)(H4,20,22,26,27,29)
InChIKeyYQBRQWRFWGQPMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ncnc(N[S](=O)(=O)c2ccc(NCC3=NC4=C(NC3)N=C(N)NC4=O)cc2)c1OC
OpenEye OEToolkits 2.0.6COc1c(ncnc1OC)NS(=O)(=O)c2ccc(cc2)NCC3=NC4=C(NC3)N=C(NC4=O)N
FormulaC19 H21 N9 O5 S
Name4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]-~{N}-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain6jwx Chain B Residue 801 [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)		D482 N502 I504 M529 D575 F580 F603 G605 K609 R610 R686
Binding residue
(residue number reindexed from 1)		D324 N344 I346 M371 D417 F422 F445 G447 K451 R452 R489
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:6jwx, PDBe:6jwx, PDBj:6jwx
PDBsum6jwx
PubMed31883412
UniProtQ25704

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