Structure of PDB 6du6 Chain C Binding Site BS01

Receptor Information

>6du6 Chain C (length=512) Species: 7159 (Aedes aegypti)

NPESVSHLEHMCSLDIDSQTAFVRLSGIICTIGPASVAPEMLEKMMATGM
NIARLNFSHGSHEYHANTIKNIREAVDNYSKKQGKPFPLAIALDTKGPEI
RTGLIEGSGTGEVELKKGEQIQLTTDKDHLEKGSKDKIFVDYVNIVKVVK
KGDRVFVDDGLISLVVDSISGDTLTCTVENGGLLGSRKGVNLPGVPVDLP
AVSEKDKSDLQFGVEQGVDVIFASFIRNAAALKEIRTILGEKGKNIKIIS
KIENQQGMQNLDAIIAASDGIMVARGDLGIEIPAEKVFLAQKSMIARCNR
AGKPVICATQMLESMIKKPRPTRAEISDVANAIIDGADCVMLSGETAKGE
YPLECVLTMAKTCKEAEAALWHRNLFNDLVNTTPTPLDTASSIAIAASEA
AAKSRAAAVIVITTSGRSAHLISKYRPRCPIIAVTRFAQTARQCHLYRGI
LPVIYEQQALEDWLKDVDARVQYGMDFGKERGFLKPGNPVVVVTGWKQGS
GFTNTIRIVNVE

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: 6du6 Chain C Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6du6 Distinctive regulatory properties of pyruvate kinase 1 from Aedes aegypti mosquitoes.
• Resolution: 3.513 Å
• Binding residue (original residue number in PDB): I429 T430 T431 S432 S435 W480 R487 G512 S517 G518 F519 T520
• Binding residue (residue number reindexed from 1): I412 T413 T414 S415 S418 W463 R470 G495 S500 G501 F502 T503
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R71 R118 K268 T326
• Catalytic site (residue number reindexed from 1): R54 R101 K251 T309
• 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:6du6, PDBe:6du6, PDBj:6du6
• PDBsum: 6du6
• PubMed: 30578824
• UniProt: Q16F38