Structure of PDB 5qpt Chain A Binding Site BS04

Receptor Information

>5qpt Chain A (length=360) Species: 5693 (Trypanosoma cruzi)

MASMERFLSVYDEVQAFLLDQLQSKYEIDPNRARYLRIMMDTTCLGGKYF
RGMTVVNVAEGFLAVTQHDEATKERILHDACVGGWMIEFLQAHYLVEDDI
MDGSVMRRGKPCWYRFPGVTTQCAINDGIILKSWTQIMAWHYFADRPFLK
DLLCLFQKVDYATAVGQMYDVTSMCDSNKLDPEVAQPMTTDFAEFTPAIY
KRIVKYKTTFYTYLLPLVMGLLVSEAAASVEMNLVERVAHLIGEYFQVQD
DVMDCFTPPEQLGKVGTDIEDAKCSWLAVTFLGKANAAQVAEFKANYGEK
DPAKVAVVKRLYSKANLQADFAAYEAEVVREVESLIEQLKVKSPTFAESV
AVVWEKTHKR

Ligand information

• Ligand ID: LVV
• InChI: InChI=1S/C12H17NO2S/c1-11-2-4-12(5-3-11)10-13-6-8-16(14,15)9-7-13/h2-5H,6-10H2,1H3
• InChIKey: PBEMXBVPRZGFNM-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Cc1ccc(CN2CC[S](=O)(=O)CC2)cc1
  OpenEye OEToolkits 2.0.6: Cc1ccc(cc1)CN2CCS(=O)(=O)CC2
• Formula: C12 H17 N O2 S
• Name: 4-[(4-methylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
• ChEMBL: CHEMBL1419545
• ZINC: ZINC000059601259
• PDB chain: 5qpt Chain A Residue 409

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qpt PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
• Resolution: 1.46 Å
• Binding residue (original residue number in PDB): V252 M253 T257 L317 Q318
• Binding residue (residue number reindexed from 1): V252 M253 T257 L317 Q318
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): K48 H93 D98 D102 R107 D170 K207 F246 D250 D251
• Catalytic site (residue number reindexed from 1): K48 H93 D98 D102 R107 D170 K207 F246 D250 D251

Gene Ontology

Molecular Function

• GO:0004659 prenyltransferase activity
• GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups

Biological Process

• GO:0008299 isoprenoid biosynthetic process

External links

• PDB: RCSB:5qpt, PDBe:5qpt, PDBj:5qpt
• PDBsum: 5qpt
• UniProt: Q8WS26