Structure of PDB 6t98 Chain A Binding Site BS01

Receptor Information
>6t98 Chain A (length=489) Species: 5671 (Leishmania infantum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMSRAYDLVVLGAGSGGLEAGWNAAVTHKKKVAVVDVQATHGPPLFAALG
GTCVNVGCVPKKLMVTGAQYMDLIRESGGFGWEMDRESLCPNWKTLIAAK
NKVVNSINESYKSMFADTEGLSFHMGFGALQDAHTVVVRKSEDPHSDVLE
TLDTEYILIATGSWPTRLGVPGDEFCITSNEAFYLEDAPKRMLCVGGGYI
AVEFAGIFNGYKPCGGYVDLCYRGDLILRGFDTEVRKSLTKQLGANGIRV
RTNLNPTKITKNEDGSNHVHFNDGTEEDYDQVMLAIGRVPRSQALQLDKA
GVRTGKNGAVQVDAYSKTSVDNIYAIGDVTNRVMLTPVAINEGAAFVETV
FGGKPRATDHTKVACAVFSIPPIGTCGMTEEEAAKNYETVAVYASSFTPL
MHNISGSKHKEFMIRIITNESNGEVLGVHMLGDSAPEIIQSVGICMKMGA
KISDFHSTIGVHPTSAEELCSMRTPAYFYESGKRVEKLS
Ligand information
Ligand IDMWZ
InChIInChI=1S/C31H41N6OS/c1-36-28(9-5-6-17-32)22-37(35-36)27-12-13-29(30(21-27)38-20-16-25-14-18-33-19-15-25)31-34-26(23-39-31)11-10-24-7-3-2-4-8-24/h2-4,7-8,12-13,21-23,25,33H,5-6,9-11,14-20,32H2,1H3/q+1
InChIKeyHGXOIGOGRBONFR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[n+]1nn(cc1CCCCN)c2ccc(c(OCCC3CCNCC3)c2)c4scc(CCc5ccccc5)n4
OpenEye OEToolkits 2.0.7C[n+]1c(cn(n1)c2ccc(c(c2)OCCC3CCNCC3)c4nc(cs4)CCc5ccccc5)CCCCN
FormulaC31 H41 N6 O S
Name4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine
ChEMBLCHEMBL5315925
DrugBank
ZINC
PDB chain6t98 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6t98 Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		W21 S105 S109 M113 D116
Binding residue
(residue number reindexed from 1)		W22 S106 S110 M114 D117
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C52 C57 K60 Y198 E202 H461 E466 E485 K486
Catalytic site (residue number reindexed from 1) C53 C58 K61 Y199 E203 H462 E467 E486 K487
Enzyme Commision number 1.8.1.12: trypanothione-disulfide reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004362 glutathione-disulfide reductase (NADPH) activity
GO:0015036 disulfide oxidoreductase activity
GO:0015042 trypanothione-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0006749 glutathione metabolic process
GO:0034599 cellular response to oxidative stress
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005739 mitochondrion
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6t98, PDBe:6t98, PDBj:6t98
PDBsum6t98
PubMed36332553
UniProtA4HSF7

[Back to BioLiP]