Structure of PDB 6v3m Chain C Binding Site BS02

Receptor Information
>6v3m 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 IDQOG
InChIInChI=1S/C6H11N5O3S2/c1-3(2)8-4(12)9-5-10-11-6(15-5)16(7,13)14/h3H,1-2H3,(H2,7,13,14)(H2,8,9,10,12)
InChIKeyYLZWSQAIKQWBTO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)NC(=O)Nc1nnc(s1)S(=O)(=O)N
CACTVS 3.385CC(C)NC(=O)Nc1sc(nn1)[S](N)(=O)=O
ACDLabs 12.01C(C)(C)NC(=O)Nc1sc(S(N)(=O)=O)nn1
FormulaC6 H11 N5 O3 S2
Name5-{[(propan-2-yl)carbamoyl]amino}-1,3,4-thiadiazole-2-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain6v3m Chain C Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6v3m Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (IspF) Burkholderia pseudomallei in compomplex with ligand HGN-0961 (BSI110840)
Resolution1.55 Å
Binding residue
(original residue number in PDB)		D10 H12 S37 H44 I59 F63 F70 L78
Binding residue
(residue number reindexed from 1)		D11 H13 S38 H45 I60 F64 F71 L79
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:6v3m, PDBe:6v3m, PDBj:6v3m
PDBsum6v3m
PubMed
UniProtQ3JRA0|ISPF_BURP1 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Gene Name=ispF)

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