Structure of PDB 1lol Chain A Binding Site BS01

Receptor Information

>1lol Chain A (length=204) Species: 187420 (Methanothermobacter thermautotrophicus str. Delta H)

VMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFR
KRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACL
NVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTR
PERLSRLREIIGQDSFLISPGGETLRFADAIIVGRSIYLADNPAAAAAGI
IESI

Ligand information

• Ligand ID: BU2
• InChI: InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1
• InChIKey: PUPZLCDOIYMWBV-BYPYZUCNSA-N
• SMILES:
  ACDLabs 10.04: OCCC(O)C
  OpenEye OEToolkits 1.5.0: C[C@@H](CCO)O
  CACTVS 3.341: C[CH](O)CCO
  CACTVS 3.341: C[C@H](O)CCO
  OpenEye OEToolkits 1.5.0: CC(CCO)O
• Formula: C4 H10 O2
• Name: 1,3-BUTANEDIOL
• ChEMBL: CHEMBL1231501
• DrugBank: DB02202
• ZINC: ZINC000001867144
• PDB chain: 1lol Chain A Residue 5001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1lol Crystal structures of inhibitor complexes reveal an alternate binding mode in orotidine-5'-monophosphate decarboxylase.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): D70 K72 V155
• Binding residue (residue number reindexed from 1): D60 K62 V145
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 4.1.1.23: orotidine-5'-phosphate decarboxylase.

Gene Ontology

Molecular Function

• GO:0004590 orotidine-5'-phosphate decarboxylase activity
• GO:0016831 carboxy-lyase activity

Biological Process

• GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
• GO:0006221 pyrimidine nucleotide biosynthetic process
• GO:0044205 'de novo' UMP biosynthetic process

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:1lol, PDBe:1lol, PDBj:1lol
• PDBsum: 1lol
• PubMed: 12011084
• UniProt: O26232|PYRF_METTH Orotidine 5'-phosphate decarboxylase (Gene Name=pyrF)