Structure of PDB 3hqp Chain N Binding Site BS03

Receptor Information
>3hqp Chain N (length=498) 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
EGKEHRVAAGVEFAKSKGYVQTGDYCVVIHADHKVKGYANQTRILLVE
Ligand information
Ligand IDFDP
InChIInChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1
InChIKeyYXWOAJXNVLXPMU-ZXXMMSQZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(OC1(OC(C(O)C1O)COP(=O)(O)O)CO)(O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O
CACTVS 3.341OC[C]1(O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O)O[P](O)(O)=O
CACTVS 3.341OC[C@]1(O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C1C(C(C(O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O
FormulaC6 H14 O12 P2
Name2,6-di-O-phosphono-beta-D-fructofuranose;
FRUCTOSE-2,6-DIPHOSPHATE;
2,6-di-O-phosphono-beta-D-fructose;
2,6-di-O-phosphono-D-fructose;
2,6-di-O-phosphono-fructose
ChEMBL
DrugBank
ZINCZINC000004228295
PDB chain3hqp Chain N Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hqp The allosteric mechanism of pryuvate kinase from Leishmania mexicana: a rock and lock model
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L399 S400 N401 T402 R404 S405 K453 R456 H480 A481 K486 G487
Binding residue
(residue number reindexed from 1)		L399 S400 N401 T402 R404 S405 K453 R456 H480 A481 K486 G487
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hqp, PDBe:3hqp, PDBj:3hqp
PDBsum3hqp
PubMed20123988
UniProtQ27686|KPYK_LEIME Pyruvate kinase (Gene Name=PYK)

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