Structure of PDB 5qq4 Chain A Binding Site BS02

Receptor Information

>5qq4 Chain A (length=360) Species: 5693 (Trypanosoma cruzi)

MASMERFLSVYDEVQAFLLDQLQSKYEIDPNRARYLRIMMDTTCLGGKYF
RGMTVVNVAEGFLAVTQHDEATKERILHDACVGGWMIEFLQAHYLVEDDI
MDGSVMRRGKPCWYRFPGVTTQCAINDGIILKSWTQIMAWHYFADRPFLK
DLLCLFQKVDYATAVGQMYDVTSMCDSNKLDPEVAQPMTTDFAEFTPAIY
KRIVKYKTTFYTYLLPLVMGLLVSEAAASVEMNLVERVAHLIGEYFQVQD
DVMDCFTPPEQLGKVGTDIEDAKCSWLAVTFLGKANAAQVAEFKANYGEK
DPAKVAVVKRLYSKANLQADFAAYEAEVVREVESLIEQLKVKSPTFAESV
AVVWEKTHKR

Ligand information

• Ligand ID: LX7
• InChI: InChI=1S/C8H7F3N2OS/c9-8(10,11)14-6-3-1-5(2-4-6)13-7(12)15/h1-4H,(H3,12,13,15)
• InChIKey: UCOXNOVULREFCO-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: NC(=S)Nc1ccc(OC(F)(F)F)cc1
  OpenEye OEToolkits 2.0.6: c1cc(ccc1NC(=S)N)OC(F)(F)F
• Formula: C8 H7 F3 N2 O S
• Name: 1-[4-(trifluoromethyloxy)phenyl]thiourea
• ZINC: ZINC000000102761
• PDB chain: 5qq4 Chain A Residue 405

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qq4 PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
• Resolution: 1.58 Å
• Binding residue (original residue number in PDB): P197 Y200 K201 E244 W276 T280 Y324
• Binding residue (residue number reindexed from 1): P197 Y200 K201 E244 W276 T280 Y324
• 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:5qq4, PDBe:5qq4, PDBj:5qq4
• PDBsum: 5qq4
• UniProt: Q8WS26