Structure of PDB 6nmo Chain C Binding Site BS02

Receptor Information
>6nmo Chain C (length=160) Species: 320372 (Burkholderia pseudomallei 1710b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMDFRIGQGYDVHQLVPGRPLIIGGVTIPYERGLLGHSDADVLLHAITDA
LFGAAALGDIGRHFSDTDPRFKGADSRALLRECASRVAQAGFAIRNVDST
IIAQAPKLAPHIDAMRANIAADLDLPLDRVNVKAKTNEKLGYLGRGEGIE
AQAAALVVRE
Ligand information
Ligand IDQMS
InChIInChI=1S/C10H10N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7,12H,1H3
InChIKeyXYEPUTZVZYUENX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S](=O)(=O)Nc1cccc2cccnc12
OpenEye OEToolkits 1.5.0CS(=O)(=O)Nc1cccc2c1nccc2
ACDLabs 10.04O=S(=O)(Nc1cccc2cccnc12)C
FormulaC10 H10 N2 O2 S
NameN-(QUINOLIN-8-YL)METHANESULFONAMIDE
ChEMBLCHEMBL1235568
DrugBankDB08451
ZINCZINC000000287668
PDB chain6nmo Chain C Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nmo Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (IspF) Burkholderia pseudomallei in complex with ligand SR-4.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		D10 H12 G35 H36 A39 H44 I59
Binding residue
(residue number reindexed from 1)		D11 H13 G36 H37 A40 H45 I60
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:6nmo, PDBe:6nmo, PDBj:6nmo
PDBsum6nmo
PubMed
UniProtQ3JRA0|ISPF_BURP1 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Gene Name=ispF)

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