Structure of PDB 3q8h Chain C Binding Site BS01

Receptor Information
>3q8h Chain C (length=158) Species: 28450 (Burkholderia pseudomallei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDFRIGQGYDVHQLVPGRPLIIGGVTIPYERGLLGHSDADVLLHAITDAL
FGAAALGDIGRHFSDTDPRFKGADSRALLRECASRVAQAGFAIRNVDSTI
IAQAPKLAPHIDAMRANIAADLDLPLDRVNVKAKTNEKLGYLGRGEGIEA
QAAALVVR
Ligand information
Ligand IDAO9
InChIInChI=1S/C15H16N6O5S/c16-9-1-2-21(14(25)19-9)13-11(23)10(22)8(26-13)6-17-12(24)7-5-18-15-20(7)3-4-27-15/h1-5,8,10-11,13,22-23H,6H2,(H,17,24)(H2,16,19,25)/t8-,10-,11-,13-/m1/s1
InChIKeyNPCKGXDYODQBDY-UORFTKCHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)c3cnc4sccn34)[C@@H](O)[C@H]2O
ACDLabs 12.01O=C1N=C(N)C=CN1C2OC(C(O)C2O)CNC(=O)c3cnc4sccn34
OpenEye OEToolkits 1.7.0c1csc2n1c(cn2)C(=O)NCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)O
CACTVS 3.370NC1=NC(=O)N(C=C1)[CH]2O[CH](CNC(=O)c3cnc4sccn34)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.0c1csc2n1c(cn2)C(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=NC4=O)N)O)O
FormulaC15 H16 N6 O5 S
Name5'-deoxy-5'-[(imidazo[2,1-b][1,3]thiazol-5-ylcarbonyl)amino]cytidine
ChEMBL
DrugBank
ZINCZINC000064746500
PDB chain3q8h Chain A Residue 164 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q8h Cytidine derivatives as IspF inhibitors of Burkolderia pseudomallei.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H36 D58 G60
Binding residue
(residue number reindexed from 1)		H36 D58 G60
Annotation score2
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
View graph for
Biological Process
External links
PDB RCSB:3q8h, PDBe:3q8h, PDBj:3q8h
PDBsum3q8h
PubMed24157367
UniProtQ63T71|ISPF_BURPS 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Gene Name=ispF)

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