Structure of PDB 6su2 Chain A Binding Site BS01

Receptor Information

>6su2 Chain A (length=498) Species: 1068625 (Trypanosoma congolense IL3000)

SQLQHNIGLSIFEPVAKHRANRIICTIGPSTQSVEALKGLMKSGMSVARM
NFSHGSYEYHQTTINNVRAAAAELGLHIGIALDTKGPEIRTGLFKDGEAT
YAPGDTVLVTTDPAFEKIGTKEKFYVDYPQLPNVVRPGGLIYVDDGVLTL
RVLSKEDDCTLKCHVNNHHRLTDRKGINLPGCEVDLPAVSEKDRKDLQFG
VEQGVDMIFASFIRTADQVREVRAALGEKGKDTLIISKIENHQGVQNIDA
IIEASDGIMVARGDLGVEIPAEKVVVAQMCIISKCNVAGKPVICATQMLE
SMTTNPRPTRAEVTDVANAVFNGADCVMLSGETAKGKYPNEVVQYMVRIC
IEAQSATHDSVMFNSIKNLQKIPMSPEEAVCSSAVSSAFEVQAKAILVLS
NTGRSARLISKYRPNCPIICATTRLLTCRQLNVTRSVESVYYDVDAHGED
NDREKRVQLGVDWAKTKGYVSAGDVMVIVHADHSVKGYPNQTRLVRVR

Ligand information

• Ligand ID: FBP
• InChI: InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
• InChIKey: RNBGYGVWRKECFJ-ARQDHWQXSA-N
• SMILES:
  CACTVS 3.341: O[C@H]1[C@H](O)[C@@](O)(CO[P](O)(O)=O)O[C@@H]1CO[P](O)(O)=O
  CACTVS 3.341: O[CH]1[CH](O)[C](O)(CO[P](O)(O)=O)O[CH]1CO[P](O)(O)=O
  ACDLabs 10.04: O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
• Formula: C6 H14 O12 P2
• Name: 1,6-di-O-phosphono-beta-D-fructofuranose;
  BETA-FRUCTOSE-1,6-DIPHOSPHATE;
  FRUCTOSE-1,6-BISPHOSPHATE;
  1,6-di-O-phosphono-beta-D-fructose;
  1,6-di-O-phosphono-D-fructose;
  1,6-di-O-phosphono-fructose
• ChEMBL: CHEMBL97893
• DrugBank: DB04551
• ZINC: ZINC000004096694
• PDB chain: 6su2 Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6su2 Structural and kinetic characterization of Trypanosoma congolense pyruvate kinase.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): L400 S401 N402 T403 R405 S406 R454 R457 G488 Y489 P490
• Binding residue (residue number reindexed from 1): L399 S400 N401 T402 R404 S405 R453 R456 G487 Y488 P489
• Annotation score: 1

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

External links

• PDB: RCSB:6su2, PDBe:6su2, PDBj:6su2
• PDBsum: 6su2
• PubMed: 32084384
• UniProt: G0UYF4