Structure of PDB 1hg3 Chain E Binding Site BS01

Receptor Information

>1hg3 Chain E (length=224) Species: 2262 (Pyrococcus woesei)

AKLKEPIIAINFKTYIEATGKRALEIAKAAEKVYKETGVTIVVAPQLVDL
RMIAESVEIPVFAQHIDPIKPGSHTGHVLPEAVKEAGAVGTLLNHSENRM
ILADLEAAIRRAEEVGLMTMVCSNNPAVSAAVAALNPDYVAVEPPELIGT
GIPVSKAKPEVITNTVELVKKVNPEVKVLCGAGISTGEDVKKAIELGTVG
VLLASGVTKAKDPEKAIWDLVSGI

Ligand information

• Ligand ID: 3PP
• InChI: InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)
• InChIKey: NLBSQHGCGGFVJW-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: OC(=O)CC[P](O)(O)=O
  ACDLabs 10.04: O=C(O)CCP(=O)(O)O
  OpenEye OEToolkits 1.5.0: C(CP(=O)(O)O)C(=O)O
• Formula: C3 H7 O5 P
• Name: 3-PHOSPHONOPROPANOIC ACID;
  2-CARBOXYETHYLPHOSPHONIC ACID
• ChEMBL: CHEMBL1088324
• DrugBank: DB03379
• ZINC: ZINC000002008858
• PDB chain: 1hg3 Chain E Residue 1226

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1hg3 Tiny Tim: A Small, Tetrameric, Hyperthermostable Triosephosphate Isomerase
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): N12 K14 H96 E144 I149 L203 L204 A205 S206
• Binding residue (residue number reindexed from 1): N11 K13 H95 E143 I148 L202 L203 A204 S205
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 5.3.1.1: triose-phosphate isomerase.

Gene Ontology

Molecular Function

• GO:0004807 triose-phosphate isomerase activity
• GO:0016853 isomerase activity

Biological Process

• GO:0006094 gluconeogenesis
• GO:0006096 glycolytic process
• GO:0019563 glycerol catabolic process
• GO:0046166 glyceraldehyde-3-phosphate biosynthetic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:1hg3, PDBe:1hg3, PDBj:1hg3
• PDBsum: 1hg3
• PubMed: 11243785
• UniProt: P62003|TPIS_PYRWO Triosephosphate isomerase (Gene Name=tpiA)