Structure of PDB 6ksh Chain C Binding Site BS02
Receptor Information
>6ksh Chain C (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 ID
ATP
InChI
InChI=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
InChIKey
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
Nc1ncnc2n(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
Formula
C10 H16 N5 O13 P3
Name
ADENOSINE-5'-TRIPHOSPHATE
ChEMBL
CHEMBL14249
DrugBank
DB00171
ZINC
ZINC000004261765
PDB chain
6ksh Chain C Residue 603 [
Download ligand structure
] [
Download structure with residue number starting from 1
] [
View ligand structure
]
Receptor-Ligand Complex Structure
Global view
Local view
Structure summary
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
PDB
6ksh
Pyruvate kinase from Plasmodium falciparum: Structural and kinetic insights into the allosteric mechanism.
Resolution
2.6 Å
Binding residue
(original residue number in PDB)
R67 N69 H72 R109 K191 S347 G348 A351
Binding residue
(residue number reindexed from 1)
R56 N58 H61 R98 K180 S336 G337 A340
Annotation score
5
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
View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:6ksh
,
PDBe:6ksh
,
PDBj:6ksh
PDBsum
6ksh
PubMed
32878705
UniProt
C6KTA4
[
Back to BioLiP
]