Structure of PDB 6v3m Chain A Binding Site BS02

Receptor Information

>6v3m Chain A (length=160) Species: 320372 (Burkholderia pseudomallei 1710b)

SMDFRIGQGYDVHQLVPGRPLIIGGVTIPYERGLLGHSDADVLLHAITDA
LFGAAALGDIGRHFSDTDPRFKGADSRALLRECASRVAQAGFAIRNVDST
IIAQAPKLAPHIDAMRANIAADLDLPLDRVNVKAKTNEKLGYLGRGEGIE
AQAAALVVRE

Ligand information

• Ligand ID: QOG
• InChI: InChI=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)
• InChIKey: YLZWSQAIKQWBTO-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C)NC(=O)Nc1nnc(s1)S(=O)(=O)N
  CACTVS 3.385: CC(C)NC(=O)Nc1sc(nn1)[S](N)(=O)=O
  ACDLabs 12.01: C(C)(C)NC(=O)Nc1sc(S(N)(=O)=O)nn1
• Formula: C6 H11 N5 O3 S2
• Name: 5-{[(propan-2-yl)carbamoyl]amino}-1,3,4-thiadiazole-2-sulfonamide
• PDB chain: 6v3m Chain A Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6v3m Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (IspF) Burkholderia pseudomallei in compomplex with ligand HGN-0961 (BSI110840)
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): D10 H12 S37 H44 I59 F63 S64 D65 F70 A73 L78
• Binding residue (residue number reindexed from 1): D11 H13 S38 H45 I60 F64 S65 D66 F71 A74 L79
• Annotation score: 1

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

External links

• PDB: RCSB:6v3m, PDBe:6v3m, PDBj:6v3m
• PDBsum: 6v3m
• UniProt: Q3JRA0|ISPF_BURP1 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Gene Name=ispF)