Structure of PDB 5qq2 Chain A Binding Site BS02

Receptor Information
>5qq2 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 IDMJ4
InChIInChI=1S/C9H15NOS/c1-7(11)5-10-6-9-4-3-8(2)12-9/h3-4,7,10-11H,5-6H2,1-2H3/t7-/m1/s1
InChIKeyJLVFMHMDKADIAM-SSDOTTSWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N(CC(C)O)Cc1ccc(s1)C
CACTVS 3.385C[CH](O)CNCc1sc(C)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(s1)CNCC(C)O
CACTVS 3.385C[C@@H](O)CNCc1sc(C)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(s1)CNC[C@@H](C)O
FormulaC9 H15 N O S
Name(2R)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol
ChEMBL
DrugBank
ZINCZINC000000360078
PDB chain5qq2 Chain A Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qq2 PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
Resolution1.73 Å
Binding residue
(original residue number in PDB)		L95 D98 K207 Y211
Binding residue
(residue number reindexed from 1)		L95 D98 K207 Y211
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:5qq2, PDBe:5qq2, PDBj:5qq2
PDBsum5qq2
PubMed
UniProtQ8WS26

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