Structure of PDB 5qpv Chain A Binding Site BS01

Receptor Information
>5qpv Chain A (length=360) 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
AVVWEKTHKR
Ligand information
Ligand IDLWA
InChIInChI=1S/C12H14N2O3/c13-11(15)8-3-5-9(6-4-8)14-12(16)10-2-1-7-17-10/h3-6,10H,1-2,7H2,(H2,13,15)(H,14,16)/t10-/m0/s1
InChIKeyFSZYBIFIACXSAG-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)N)NC(=O)C2CCCO2
CACTVS 3.385NC(=O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)N)NC(=O)[C@@H]2CCCO2
CACTVS 3.385NC(=O)c1ccc(NC(=O)[CH]2CCCO2)cc1
FormulaC12 H14 N2 O3
Name(2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000000804618
PDB chain5qpv Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qpv PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
Resolution1.6 Å
Binding residue
(original residue number in PDB)		T43 C44 E88 Q91 L95 R107 C112 W113
Binding residue
(residue number reindexed from 1)		T43 C44 E88 Q91 L95 R107 C112 W113
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5qpv, PDBe:5qpv, PDBj:5qpv
PDBsum5qpv
PubMed
UniProtQ8WS26

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