Structure of PDB 3hqo Chain C Binding Site BS03

Receptor Information
>3hqo Chain C (length=491) Species: 5665 (Leishmania mexicana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQLAHNLTLSIFDPVANYRAARIICTIGPSTQSVEALKGLIQSGMSVARM
NFSHGSHEYHQTTINNVRQAAAELGVNIAIALDTKGPEIRTGQFVGGDAV
MERGATCYVTTDPAFADKGTKDKFYIDYQNLSKVVRPGNYIYIDDGILIL
QVQSHEDEQTLECTVTNSHTISDRRGVNLPGCDVDLPAVSAKDRVDLQFG
VEQGVDMIFASFIRSAEQVGDVRKALGPKGRDIMIICKIENHQGVQNIDS
IIEESDGIMVARGDLGVEIPAEKVVVAQKILISKCNVAGKPVICATQMLE
SMTYNPRPTRAEVSDVANAVFNGADCVMLSGETAKGKYPNEVVQYMARIC
LEAQSALNEYVFFNSIKKLQHIPMSADEAVCSSAVNSVYETKAKAMVVLS
NTGRSARLVAKYRPNCPIVCVTTRLQTCRQLNITQGVESVFFDADKLGHD
EGKEHRVAAGVEFAKSKGYVQTGDYCVVIHYANQTRILLVE
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 chain3hqo Chain C Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure 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]
PDB3hqo The allosteric mechanism of pryuvate kinase from Leishmania mexicana: a rock and lock model
Resolution3.4 Å
Binding residue
(original residue number in PDB)		H54 Y59 R90 R175
Binding residue
(residue number reindexed from 1)		H54 Y59 R90 R175
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R49 R90 K238 T296
Catalytic site (residue number reindexed from 1) R49 R90 K238 T296
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
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3hqo, PDBe:3hqo, PDBj:3hqo
PDBsum3hqo
PubMed20123988
UniProtQ27686|KPYK_LEIME Pyruvate kinase (Gene Name=PYK)

[Back to BioLiP]