Structure of PDB 6mwk Chain C Binding Site BS02

Receptor Information
>6mwk 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 IDK4Y
InChIInChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)
InChIKeyWMPXPUYPYQKQCX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(N[S](=O)(=O)c2ccc(N)cc2)ncn1
OpenEye OEToolkits 2.0.6COc1cc(ncn1)NS(=O)(=O)c2ccc(cc2)N
ACDLabs 12.01COc2ncnc(NS(c1ccc(cc1)N)(=O)=O)c2
FormulaC11 H12 N4 O3 S
Name4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide
ChEMBLCHEMBL462990
DrugBank
ZINCZINC000000049137
PDB chain6mwk Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mwk Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (IspF) Burkholderia pseudomallei in complex with ligand HGN-0456.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D10 H12 G35 H36 H44 I59 F63
Binding residue
(residue number reindexed from 1)		D11 H13 G36 H37 H45 I60 F64
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
View graph for
Biological Process
External links
PDB RCSB:6mwk, PDBe:6mwk, PDBj:6mwk
PDBsum6mwk
PubMed
UniProtQ3JRA0|ISPF_BURP1 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Gene Name=ispF)

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