Structure of PDB 3mbm Chain B Binding Site BS04

Receptor Information
>3mbm Chain B (length=154) Species: 28450 (Burkholderia pseudomallei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDFRIGQGYDVHQLVPGRPLIIGGVTIPYERGLLGSDADVLLHAITDALF
GAAALGDIGRHFSDTDKGADSRALLRECASRVAQAGFAIRNVDSTIIAQA
PKLAPHIDAMRANIAADLDLPLDRVNVKAKTNEKLGYLGRGEGIEAQAAA
LVVR
Ligand information
Ligand ID717
InChIInChI=1S/C6H6N2OS/c9-4-5-3-8-1-2-10-6(8)7-5/h1-3,9H,4H2
InChIKeyGBUTVPCKMACQMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352OCc1cn2ccsc2n1
OpenEye OEToolkits 1.7.0c1csc2n1cc(n2)CO
ACDLabs 11.02n1c(cn2ccsc12)CO
FormulaC6 H6 N2 O S
Nameimidazo[2,1-b][1,3]thiazol-6-ylmethanol
ChEMBLCHEMBL1230528
DrugBank
ZINCZINC000004262675
PDB chain3mbm Chain B Residue 165 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mbm Leveraging structure determination with fragment screening for infectious disease drug targets: MECP synthase from Burkholderia pseudomallei.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D10 H12 H44
Binding residue
(residue number reindexed from 1)		D10 H12 H43
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3mbm, PDBe:3mbm, PDBj:3mbm
PDBsum3mbm
PubMed21359640
UniProtQ3JRA0|ISPF_BURP1 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Gene Name=ispF)

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