Structure of PDB 6t97 Chain A

Receptor sequence

>6t97A (length=489) Species: 5671 (Leishmania infantum) [Search protein sequence]

PMSRAYDLVVLGAGSGGLEAGWNAAVTHKKKVAVVDVQATHGPPLFAALG
GTCVNVGCVPKKLMVTGAQYMDLIRESGGFGWEMDRESLCPNWKTLIAAK
NKVVNSINESYKSMFADTEGLSFHMGFGALQDAHTVVVRKSEDPHSDVLE
TLDTEYILIATGSWPTRLGVPGDEFCITSNEAFYLEDAPKRMLCVGGGYI
AVEFAGIFNGYKPCGGYVDLCYRGDLILRGFDTEVRKSLTKQLGANGIRV
RTNLNPTKITKNEDGSNHVHFNDGTEEDYDQVMLAIGRVPRSQALQLDKA
GVRTGKNGAVQVDAYSKTSVDNIYAIGDVTNRVMLTPVAINEGAAFVETV
FGGKPRATDHTKVACAVFSIPPIGTCGMTEEEAAKNYETVAVYASSFTPL
MHNISGSKHKEFMIRIITNESNGEVLGVHMLGDSAPEIIQSVGICMKMGA
KISDFHSTIGVHPTSAEELCSMRTPAYFYESGKRVEKLS

3D structure

PDB

6t97 Scaffold hopping identifies new triazole-and triazolium-based inhibitors of Leishmania infantum Trypanothione Reductase with potent and selective antileishmanial activity

Chain

Resolution

2.8 Å

3D
structure

Catalytic site residues are labeled in the structure
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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.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	FAD	A	G11 G13 S14 G15 V34 D35 A46 A47 T51 C52 G56 C57 K60 G127 T160 G161 Y198 I199 R287 R290 G326 D327 M333 L334 T335	G12 G14 S15 G16 V35 D36 A47 A48 T52 C53 G57 C58 K61 G128 T161 G162 Y199 I200 R288 R291 G327 D328 M334 L335 T336
BS02	MWW	A	E18 W21 S105 S109 Y110 M113 D116	E19 W22 S106 S110 Y111 M114 D117

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

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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:6t97, PDBe:6t97, PDBj:6t97
PDBsum	6t97
PubMed
UniProt	A4HSF7

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