Structure of PDB 1a3w Chain A Binding Site BS02

Receptor Information

>1a3w Chain A (length=492) Species: 4932 (Saccharomyces cerevisiae)

SRLERLTSLSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGS
YEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPN
HEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLE
VVDTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVH
MVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTD
GVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNP
RPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQA
IAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTP
RLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEA
RINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV

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: 1a3w Chain A Residue 1007

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1a3w The allosteric regulation of pyruvate kinase by fructose-1,6-bisphosphate.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): L401 S402 T403 S404 T406 T407 W452 R459 G484 G490 H491
• Binding residue (residue number reindexed from 1): L393 S394 T395 S396 T398 T399 W444 R451 G476 G482 H483
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R49 R91 K240 T298
• Catalytic site (residue number reindexed from 1): R43 R85 K232 T290
• 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:0006090 pyruvate metabolic process
• GO:0006096 glycolytic process
• GO:0016310 phosphorylation
• GO:0032787 monocarboxylic acid metabolic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005886 plasma membrane

External links

• PDB: RCSB:1a3w, PDBe:1a3w, PDBj:1a3w
• PDBsum: 1a3w
• PubMed: 9519410
• UniProt: P00549|KPYK1_YEAST Pyruvate kinase 1 (Gene Name=CDC19)