Structure of PDB 6ksh Chain A Binding Site BS02

Receptor Information
>6ksh Chain A (length=490) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GASMQSAANITLRQILEPNNVNLRSKKTHIVCTLGPACKSVETLVKLIDA
GMDICRFNFSHGSHEDHKEMFNNVLKAQELRPNCLLGMLLDTKGPEIRTG
FLKNKEVHLKEGSKLKLVTDYEFLGDETCIACSYKKLPQSVKPGNIILIA
DGSVSCKVLETHEDHVITEVLNSAVIGERKNMNLPNVKVDLPIISEKDKN
DILNFAIPMGCNFIAASFIQSADDVRLIRNLLGPRGRHIKIIPKIENIEG
IIHFDKILAESDGIMIARGDLGMEISPEKVFLAQKLMISKCNLQGKPIIT
ATQMLESMTKNPRPTRAEVTDVANAVLDGTDCVMLSGETAGGKFPVEAVT
IMSKICLEAEACIDYKLLYQSLVNAIETPISVQEAVARSAVETAESIQAS
LIIALTETGYTARLIAKYKPSCTILALSASDSTVKCLNVHRGVTCIKVGS
FQGTDIVIRNAIEIAKQRNMAKVGDSVIAIHNLMKVVQIE
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 chain6ksh Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ksh Pyruvate kinase from Plasmodium falciparum: Structural and kinetic insights into the allosteric mechanism.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		P47 R67 N69 H72 R109 K191 S347 G348
Binding residue
(residue number reindexed from 1)		P36 R56 N58 H61 R98 K180 S336 G337
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R67 R109 K255 T313
Catalytic site (residue number reindexed from 1) R56 R98 K244 T302
Enzyme Commision number 2.7.1.40: pyruvate kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004743 pyruvate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0030955 potassium ion binding
GO:0046872 metal ion binding
Biological Process
GO:0006096 glycolytic process
GO:0016310 phosphorylation
GO:0051289 protein homotetramerization
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6ksh, PDBe:6ksh, PDBj:6ksh
PDBsum6ksh
PubMed32878705
UniProtC6KTA4

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