Structure of PDB 5qqb Chain A Binding Site BS02

Receptor Information

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

MASMERFLSVYDEVQAFLLDQLQSKYEIDPNRARYLRIMMDTTCLGGKYF
RGMTVVNVAEGFLAVTQHDEATKERILHDACVGGWMIEFLQAHYLVEDDI
MDGSVMRRGKPCWYRFPGVTTQCAINDGIILKSWTQIMAWHYFADRPFLK
DLLCLFQKVDYATAVGQMYDVTSMCDSNKLDPEVAQPMTTDFAEFTPAIY
KRIVKYKTTFYTYLLPLVMGLLVSEAAASVEMNLVERVAHLIGEYFQVQD
DVMDCFTPPEQLGKVGTDIEDAKCSWLAVTFLGKANAAQVAEFKANYGEK
DPAKVAVVKRLYSKANLQADFAAYEAEVVREVESLIEQLKVKSPTFAESV
AVVWEKTHKR

Ligand information

• Ligand ID: LZY
• InChI: InChI=1S/C11H13FN2O/c1-14-7-8-6-9(12)2-3-10(8)13-5-4-11(14)15/h2-3,6,13H,4-5,7H2,1H3
• InChIKey: REEMTHAONJXYIX-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CN1Cc2cc(F)ccc2NCCC1=O
  OpenEye OEToolkits 2.0.6: CN1Cc2cc(ccc2NCCC1=O)F
• Formula: C11 H13 F N2 O
• Name: 8-fluoranyl-5-methyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one
• PDB chain: 5qqb Chain A Residue 406

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qqb PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
• Resolution: 1.58 Å
• Binding residue (original residue number in PDB): K158 V159 F210 L214 E236
• Binding residue (residue number reindexed from 1): K158 V159 F210 L214 E236
• 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:5qqb, PDBe:5qqb, PDBj:5qqb
• PDBsum: 5qqb
• UniProt: Q8WS26