Structure of PDB 5qqa Chain A Binding Site BS02

Receptor Information
>5qqa 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 IDLZV
InChIInChI=1S/C13H20N2O3/c1-2-18-12(17)10-9-14-11(16)5-8-15(14)13(10)6-3-4-7-13/h10H,2-9H2,1H3/t10-/m0/s1
InChIKeyXBCGOHFXMUKNAT-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)[C@@H]1CN2N(CCC2=O)C13CCCC3
OpenEye OEToolkits 2.0.6CCOC(=O)C1CN2C(=O)CCN2C13CCCC3
OpenEye OEToolkits 2.0.6CCOC(=O)[C@@H]1CN2C(=O)CCN2C13CCCC3
CACTVS 3.385CCOC(=O)[CH]1CN2N(CCC2=O)C13CCCC3
FormulaC13 H20 N2 O3
Nameethyl (6~{R})-3-oxidanylidenespiro[1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-7,1'-cyclopentane]-6-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain5qqa Chain A Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5qqa PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
Resolution2.2 Å
Binding residue
(original residue number in PDB)		K158 Y206 F210 E236
Binding residue
(residue number reindexed from 1)		K158 Y206 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5qqa, PDBe:5qqa, PDBj:5qqa
PDBsum5qqa
PubMed
UniProtQ8WS26

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