Structure of PDB 3ikf Chain C Binding Site BS01

Receptor Information
>3ikf Chain C (length=148) Species: 28450 (Burkholderia pseudomallei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDFRIGQGYDVHQLVPGRPLIIGGVTIPYERGLLGHSDADVLLHAITDAL
FGAAALGDIGRHFDSRALLRECASRVAQAGFAIRNVDSTIIAQAPKLAPH
IDAMRANIAADLDLPLDRVNVKAKTNEKLGYLGRGEGIEAQAAALVVR
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 chain3ikf Chain A Residue 163 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ikf Leveraging structure determination with fragment screening for infectious disease drug targets: MECP synthase from Burkholderia pseudomallei.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		H12 H44 I59
Binding residue
(residue number reindexed from 1)		H12 H44 I59
Annotation score1
Binding affinityBindingDB: Kd=135000nM
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:3ikf, PDBe:3ikf, PDBj:3ikf
PDBsum3ikf
PubMed21359640
UniProtQ63T71|ISPF_BURPS 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Gene Name=ispF)

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