Structure of PDB 6jwr Chain B Binding Site BS01

Receptor Information
>6jwr Chain B (length=549) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSEENKTNIAVLNLGTNDRRNAVLILETALHLVEKYLGKIINTSYLYETV
PEYINYINELMQNLEESKYEENKELIDKCEEYETFLKNGKVDNSILKEVN
VENYLLECNNIIVKNDEIMKNSYFYNLTVVVKTFVNDPLSMLVVIKYIEE
LMKIIDIDILFFNDFTIFMKNIYKILSKYIHLDPQEIINNMVDNIEFLSI
PHVYTTHRYSILLCLNDMIPEYKHNVLNNTIRCLYNKYVSRMKEQYNINI
KENNKRIYVLKDRISYLKEKTNIVGILNVNYGIFVEPKRAVQRMFEMINE
GASVIDIGGESSAPFVIPNPKISERDLVVPVLQLFQKEWNDAKPIISIDT
INYNVFKECVDNDLVDILNDISACTNNPEIIKLLKKKNKFYSVVLMHKRG
NPHTMDKLTNYDNLVYDIKNYLEQRLNFLVLNGIPRYRILFDIGLGFAKK
HDQSIKLLQNIHVYDEYPLFIGYSRKRFIAHCMDKDQLLYQKNICGGLAI
ASYSYYKKVDLIRVHDVLETKSVLDVLTKIDQVKDPNSSSVDKLAAALE
Ligand information
Ligand IDPT1
InChIInChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
InChIKeyJOAQINSXLLMRCV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2n1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
ACDLabs 10.04O=C(O)c1ccc(cc1)NCc2nc3c(nc2)nc(nc3O)N
FormulaC14 H12 N6 O3
NamePTEROIC ACID
ChEMBLCHEMBL341824
DrugBankDB04196
ZINCZINC000006628789
PDB chain6jwr 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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PDB6jwr The structure of Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase reveals the basis of sulfa resistance.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		S436 A437 P438 D482 N502 I504 M529 D575 F580 G605 K609 R610 R686
Binding residue
(residue number reindexed from 1)		S312 A313 P314 D349 N369 I371 M396 D442 F447 G472 K476 R477 R513
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:6jwr, PDBe:6jwr, PDBj:6jwr
PDBsum6jwr
PubMed31883412
UniProtQ25704

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