Structure of PDB 6jwy Chain B Binding Site BS01

Receptor Information
>6jwy Chain B (length=529) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTNIAVLNLGTNDRRNAVLILETALHLVEKYLGKIINTSYLYETVPYINE
LMQNLEESKYEENKELIDKCEEYETFLKNGKVDNSILKEVNVENYLLECN
NIIVKNDESYFYNLTVVVKTFVNDPLSMLVVIKYIEELMIDIDILFFNDF
TIFMKNIKLEKNMIYKILSKYIHLEIINNMVDNIEFLSIPHVYTTHRYSI
LLCLNDMIPEYKHNVLNNTIRCLYNKYVSRMKEQYNINIKENNKRIYVLK
DRISYLKEKTNIVGILNVNFVEPKRAVQRMFEMINEGASVIDIGGEKISE
RDLVVPVLQLFQKEWNDIDAKPIISIDTINYNVFKECVDNDLVDILNDIS
ACTNNPEIIKLLKKKNKFYSVVLMHKRGNPHTMDKLTNYDNLVYDIKNYL
EQRLNFLVLNGIPRYRILFDIGLGFAKKHDQSIKLLQNIHVYDEYPLFIG
YSRKRFIAHCMNDKDQLLYQKNICGGLAIASYSYYKKVDLIRVHDVLETK
SVLDVLTKIDQVKDPNSSSVDKLAAALEH
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 chain6jwy 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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PDB6jwy 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 G605 K609 R610 R686
Binding residue
(residue number reindexed from 1)		D327 N347 I349 M374 D420 F425 G450 K454 R455 R492
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:6jwy, PDBe:6jwy, PDBj:6jwy
PDBsum6jwy
PubMed31883412
UniProtQ25704

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