Structure of PDB 3ike Chain B Binding Site BS01

Receptor Information
>3ike Chain B (length=153) Species: 28450 (Burkholderia pseudomallei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDFRIGQGYDVHQLVPGRPLIIGGVTIPYERGLLDADVLLHAITDALFGA
AALGDIGRHFSDTDPRFADSRALLRECASRVAQAGFAIRNVDSTIIAQAP
KLAPHIDAMRANIAADLDLPLDRVNVKAKTNEKLGYLGRGEGIEAQAAAL
VVR
Ligand information
Ligand IDCYT
InChIInChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
InChIKeyOPTASPLRGRRNAP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1N=CC=C(N)N1
OpenEye OEToolkits 1.5.0C1=C(NC(=O)N=C1)N
CACTVS 3.341NC1=CC=NC(=O)N1
FormulaC4 H5 N3 O
Name6-AMINOPYRIMIDIN-2(1H)-ONE;
CYTOSINE
ChEMBLCHEMBL15913
DrugBank
ZINCZINC000000895210
PDB chain3ike Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ike Leveraging structure determination with fragment screening for infectious disease drug targets: MECP synthase from Burkholderia pseudomallei.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A102 P105 K106 L107 A108 K134 T135
Binding residue
(residue number reindexed from 1)		A97 P100 K101 L102 A103 K129 T130
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:3ike, PDBe:3ike, PDBj:3ike
PDBsum3ike
PubMed21359640
UniProtQ63T71|ISPF_BURPS 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Gene Name=ispF)

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