Structure of PDB 5qpz Chain A Binding Site BS02

Receptor Information

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

MASMERFLSVYDEVQAFLLDQLQSKYEIDPNRARYLRIMMDTTCLGGKYF
RGMTVVNVAEGFLAVTQHDEATKERILHDACVGGWMIEFLQAHYLVEDDI
MDGSVMRRGKPCWYRFPGVTTQCAINDGIILKSWTQIMAWHYFADRPFLK
DLLCLFQKVDYATAVGQMYDVTSMCDSNKLDPEVAQPMTTDFAEFTPAIY
KRIVKYKTTFYTYLLPLVMGLLVSEAAASVEMNLVERVAHLIGEYFQVQD
DVMDCFTPPEQLGKVGTDIEDAKCSWLAVTFLGKANAAQVAEFKANYGEK
DPAKVAVVKRLYSKANLQADFAAYEAEVVREVESLIEQLKVKSPTFAESV
AVVWEKTHKR

Ligand information

• Ligand ID: AYV
• InChI: InChI=1S/C11H16N2O3/c1-11(7-14,8-15)13-10(16)12-9-5-3-2-4-6-9/h2-6,14-15H,7-8H2,1H3,(H2,12,13,16)
• InChIKey: NLGYHTMGWVQQIL-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385
  OpenEye OEToolkits 2.0.6: CC(CO)(CO)NC(=O)Nc1ccccc1
• Formula: C11 H16 N2 O3
• Name: 1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea
• ZINC: ZINC000000408628
• PDB chain: 5qpz Chain A Residue 407

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qpz PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
• Resolution: 1.62 Å
• Binding residue (original residue number in PDB): F50 R108 F246 T357 R360
• Binding residue (residue number reindexed from 1): F50 R108 F246 T357 R360
• 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:5qpz, PDBe:5qpz, PDBj:5qpz
• PDBsum: 5qpz
• UniProt: Q8WS26