Structure of PDB 6kck Chain A Binding Site BS02

Receptor Information
>6kck Chain A (length=551) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QELILSEENKTNIAVLNLGTNDRRNAVLILETALHLVEKYLGKIINTSYL
YETVPVNYINELMQNLEESKYEENKELIDKCEEYETFLKNGKVDNSILKE
VNVENYLLECNNIIVKNDEISYFYNLTVVVKTFVNDPLSMLVVIKYIEEL
MKRRIIDIDILFFNDFTIFMKNIKLEKNMIYKILSKYIHLEDPQEIINNM
VDNIEFLSIPHVYTTHRYSILLCLNDMIPEYKHNVLNNTIRCLYNKYVSR
MKEQYNINIKENNKRIYVLKDRISYLKEKTNIVGILNVNFVEPKRAVQRM
FEMINEGASVIDIGGESSAPFVIPNPKISERDLVVPVLQLFQKEWNDIKN
KIVKCDAKPIISIDTINYNVFKECVDNDLVDILNDISACTNNPEIIKLLK
KKNKFYSVVLMHKRGNPHTMDKLTNYDNLVYDIKNYLEQRLNFLVLNGIP
RYRILFDIGLGFAKKHDQSIKLLQNIHVYDEYPLFIGYSRKRFIAHCMND
KDQLLYQKNICGGLAIASYSYYKKVDLIRVHDVLETKSVLDVLTKIDQVK
D
Ligand information
Ligand IDAPC
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKeyCAWZRIXWFRFUQB-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC11 H18 N5 O12 P3
NameDIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL132722
DrugBankDB02596
ZINCZINC000008295117
PDB chain6kck Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6kck 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)		K185 R205 D208 D210 I211 N312 I313 E314 F315 L316 S317 H320 Y322 R326
Binding residue
(residue number reindexed from 1)		K145 R154 D157 D159 I160 N203 I204 E205 F206 L207 S208 H211 Y213 R217
Annotation score3
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:6kck, PDBe:6kck, PDBj:6kck
PDBsum6kck
PubMed31883412
UniProtQ25704

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