Structure of PDB 4hyv Chain A Binding Site BS02

Receptor Information
>4hyv Chain A (length=498) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQLEHNIGLSIFEPVAKHRANRIVCTIGPSTQSVEALKNLMKSGMSVARM
NFSHGSHEYHQTTINNVRAAAAELGLHIGIALDTKGPEIRTGLFKDGEVS
FAPGDIVCVTTDPAYEKVGTKEKFYIDYPQLTNAVRPGGSIYVDDGVMTL
RVVSKEDDRTLKCHVNNHHRLTDRRGINLPGCEVDLPAVSEKDRKDLEFG
VAQGVDMIFASFIRTAEQVREVRAALGEKGKDILIISKIENHQGVQNIDS
IIEASNGIMVARGDLGVEIPAEKVCVAQMCIISKCNVVGKPVICATQMLE
SMTSNPRPTRAEVSDVANAVLNGADCVMLSGETAKGKYPNEVVQYMARIC
VEAQSATHDTVMFNSIKNLQKIPMCPEEAVCSSAVASAFEVQAKAMLVLS
NTGRSARLISKYRPNCPIICVTTRLQTCRQLNVTRSVVSVFYDAAKSGED
KDKEKRVKLGLDFAKKEKYASTGDVVVVVHADHSVKGYPNQTRLIYLP
Ligand information
Ligand IDPEP
InChIInChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
InChIKeyDTBNBXWJWCWCIK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=C(C(=O)O)OP(=O)(O)O
CACTVS 3.341OC(=O)C(=C)O[P](O)(O)=O
ACDLabs 10.04O=C(O)C(\OP(=O)(O)O)=C
FormulaC3 H5 O6 P
NamePHOSPHOENOLPYRUVATE
ChEMBLCHEMBL1235228
DrugBankDB01819
ZINCZINC000003870145
PDB chain4hyv Chain A Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hyv `In crystallo' substrate binding triggers major domain movements and reveals magnesium as a co-activator of Trypanosoma brucei pyruvate kinase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R50 K239 E241 A262 G264 D265 T297
Binding residue
(residue number reindexed from 1)		R49 K238 E240 A261 G263 D264 T296
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R50 R91 K239 T297
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:4hyv, PDBe:4hyv, PDBj:4hyv
PDBsum4hyv
PubMed23999300
UniProtP30615|KPYK1_TRYBB Pyruvate kinase 1 (Gene Name=PYK1)

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