Structure of PDB 5qpg Chain A Binding Site BS03

Receptor Information
>5qpg 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 IDAWV
InChIInChI=1S/C15H20N2/c1-2-6-10-17(9-5-1)12-13-11-16-15-8-4-3-7-14(13)15/h3-4,7-8,11,16H,1-2,5-6,9-10,12H2
InChIKeyPDUPXVBNXBQTQH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C1CCCN(CC1)Cc2c[nH]c3ccccc23
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c[nH]2)CN3CCCCCC3
FormulaC15 H20 N2
Name3-(azepan-1-ylmethyl)-1~{H}-indole
ChEMBLCHEMBL1623608
DrugBank
ZINCZINC000000237940
PDB chain5qpg 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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PDB5qpg PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
Resolution1.58 Å
Binding residue
(original residue number in PDB)		V252 F256 Q318 F321
Binding residue
(residue number reindexed from 1)		V252 F256 Q318 F321
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:5qpg, PDBe:5qpg, PDBj:5qpg
PDBsum5qpg
PubMed
UniProtQ8WS26

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