Structure of PDB 6jww Chain A Binding Site BS03

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 IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain6jww Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		D208 D210 I211 N312 I313 F315 L316 S317 H320
Binding residue
(residue number reindexed from 1)		D157 D159 I160 N201 I202 F204 L205 S206 H209
Annotation score5
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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