Structure of PDB 2uzh Chain A Binding Site BS03

Receptor Information

>2uzh Chain A (length=153) Species: 1772 (Mycolicibacterium smegmatis)

LPRVGLGTDVHPIEAGRPCRLLCLEFDDADGCASDGDVAAHALCDALLSA
AGLGDLGTIFGTDRPQWRGASGADMIRHVRGLVENAGFVIGNATVQVIGN
RPKVGPRREEAQQVLSELVGAPVSVSATTTDGLGLTGRGEGLAAIATALV
AAE

Ligand information

• Ligand ID: IPE
• InChI: InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)
• InChIKey: NUHSROFQTUXZQQ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: CC(=C)CCO[P](O)(=O)O[P](O)(O)=O
  OpenEye OEToolkits 1.5.0: CC(=C)CCOP(=O)(O)OP(=O)(O)O
  ACDLabs 10.04: O=P(OP(=O)(O)O)(OCC\C(=C)C)O
  OpenEye OEToolkits 1.5.0: CC(=C)CCO[P@@](=O)(O)OP(=O)(O)O
  CACTVS 3.341: CC(=C)CCO[P@](O)(=O)O[P](O)(O)=O
• Formula: C5 H12 O7 P2
• Name: 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE;
  ISOPENTENYL PYROPHOSPHATE
• ChEMBL: CHEMBL356362
• DrugBank: DB04714
• ZINC: ZINC000008215654
• PDB chain: 2uzh Chain B Residue 1160

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2uzh The Structure of Mycobacteria 2C-Methyl-D-Erythritol-2,4-Cyclodiphosphate Synthase, an Essential Enzyme, Provides a Platform for Drug Discovery.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): G138 R142
• Binding residue (residue number reindexed from 1): G134 R138
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 4.6.1.12: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0008685 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase activity
• GO:0016829 lyase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0008299 isoprenoid biosynthetic process
• GO:0016114 terpenoid biosynthetic process
• GO:0019288 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway

External links

• PDB: RCSB:2uzh, PDBe:2uzh, PDBj:2uzh
• PDBsum: 2uzh
• PubMed: 17956607
• UniProt: A0R559