Structure of PDB 3k14 Chain B Binding Site BS02

Receptor Information
>3k14 Chain B (length=149) Species: 28450 (Burkholderia pseudomallei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDFRIGQGYDVHQLVPGRPLIIGGVTIPYERGLLDADVLLHAITDALFGA
AALGDIGRHFSDTADSRALLRECASRVAQAGFAIRNVDSTIIAQAPKLAP
HIDAMRANIAADLDLPLDRVNVKAKTNEKLGYLGRGEGIEAQAAALVVR
Ligand information
Ligand ID535
InChIInChI=1S/C9H10N2O2S/c1-3-13-8(12)7-6(2)11-5-4-10-9(11)14-7/h4-5H,3H2,1-2H3
InChIKeyLBBSFTFSJPJBTL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CCOC(=O)c1sc2nccn2c1C
ACDLabs 11.02O=C(OCC)c1sc2nccn2c1C
OpenEye OEToolkits 1.7.0CCOC(=O)c1c(n2ccnc2s1)C
FormulaC9 H10 N2 O2 S
Nameethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylate;
ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
ChEMBL
DrugBank
ZINCZINC000034369649
PDB chain3k14 Chain B Residue 164 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3k14 Leveraging structure determination with fragment screening for infectious disease drug targets: MECP synthase from Burkholderia pseudomallei.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D10 H12 H44
Binding residue
(residue number reindexed from 1)		D10 H12 H41
Annotation score1
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3k14, PDBe:3k14, PDBj:3k14
PDBsum3k14
PubMed21359640
UniProtQ3JRA0|ISPF_BURP1 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Gene Name=ispF)

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