Structure of PDB 5qpp Chain A Binding Site BS03

Receptor Information
>5qpp Chain A (length=361) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MASMERFLSVYDEVQAFLLDQLQSKYEIDPNRARYLRIMMDTTCLGGKYF
RGMTVVNVAEGFLAVTQHDEATKERILHDACVGGWMIEFLQAHYLVEDDI
MDGSVMRRGKPCWYRFPGVTTQCAINDGIILKSWTQIMAWHYFADRPFLK
DLLCLFQKVDYATAVGQMYDVTSMCDSNKLDPEVAQPMTTDFAEFTPAIY
KRIVKYKTTFYTYLLPLVMGLLVSEAAASVEMNLVERVAHLIGEYFQVQD
DVMDCFTPPEQLGKVGTDIEDAKCSWLAVTFLGKANAAQVAEFKANYGEK
DPAKVAVVKRLYSKANLQADFAAYEAEVVREVESLIEQLKVKSPTFAESV
AVVWEKTHKRK
Ligand information
Ligand IDLV4
InChIInChI=1S/C8H7F3N2OS/c9-8(10,11)14-6-4-2-1-3-5(6)13-7(12)15/h1-4H,(H3,12,13,15)
InChIKeyHYKOSRYWIURWQI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=S)Nc1ccccc1OC(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc(c(c1)NC(=S)N)OC(F)(F)F
FormulaC8 H7 F3 N2 O S
Name1-[2-(trifluoromethyloxy)phenyl]thiourea
ChEMBL
DrugBank
ZINCZINC000000102765
PDB chain5qpp Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qpp PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
Resolution1.48 Å
Binding residue
(original residue number in PDB)		K158 F210 E236
Binding residue
(residue number reindexed from 1)		K158 F210 E236
Annotation score1
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
Enzyme Commision number ?
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5qpp, PDBe:5qpp, PDBj:5qpp
PDBsum5qpp
PubMed
UniProtQ8WS26

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