Structure of PDB 3k14 Chain A Binding Site BS02

Receptor Information

>3k14 Chain A (length=158) Species: 28450 (Burkholderia pseudomallei)

MDFRIGQGYDVHQLVPGRPLIIGGVTIPYERGLLGHSDADVLLHAITDAL
FGAAALGDIGRHFSDTDPRFKGADSRALLRECASRVAQAGFAIRNVDSTI
IAQAPKLAPHIDAMRANIAADLDLPLDRVNVKAKTNEKLGYLGRGEGIEA
QAAALVVR

Ligand information

• Ligand ID: 535
• InChI: InChI=1S/C9H10N2O2S/c1-3-13-8(12)7-6(2)11-5-4-10-9(11)14-7/h4-5H,3H2,1-2H3
• InChIKey: LBBSFTFSJPJBTL-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.352: CCOC(=O)c1sc2nccn2c1C
  ACDLabs 11.02: O=C(OCC)c1sc2nccn2c1C
  OpenEye OEToolkits 1.7.0: CCOC(=O)c1c(n2ccnc2s1)C
• Formula: C9 H10 N2 O2 S
• Name: ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylate;
  ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
• ZINC: ZINC000034369649
• PDB chain: 3k14 Chain A Residue 164

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3k14 Leveraging structure determination with fragment screening for infectious disease drug targets: MECP synthase from Burkholderia pseudomallei.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): D10 H12 H44 F63 D65
• Binding residue (residue number reindexed from 1): D10 H12 H44 F63 D65
• 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: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:3k14, PDBe:3k14, PDBj:3k14
• PDBsum: 3k14
• PubMed: 21359640
• UniProt: Q3JRA0|ISPF_BURP1 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Gene Name=ispF)