Ligand clusters for UniProt code A4HSF7

Ligand clusters for A4HSF7: Trypanothione reductase from Leishmania infantum

		Top 6 (of 12) ligand clusters Cluster 1. 15 ligand types 44 ligands Cluster 2. 10 ligand types 23 ligands Cluster 3. 1 ligand type 1 ligand Cluster 4. 2 ligand types 6 ligands Cluster 5. 1 ligand type 3 ligands Cluster 6. 1 ligand type 2 ligands
Representative protein: 6i7nA

Structures

PDB		Schematic diagram
6i7nA
2jk6A
4adwA
4apnA
2yauA
		more ...

Cluster 1 contains 15 ligand types

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Ligand		Description
		1. Ligand: FAD × 12 flavin adenine dinucleotide Flavin-Adenine dinucleotide PDB codes: 2jk6(A), 2w0h(A), 2x50(A), 2yau(A), 4adw(A), 4apn(A), 5ebk(A), 6er5(A), 6i7n(A), 6t95(A), 6t97(A), 6t98(A).
		2. Ligand: GOL × 2 glycerin Glycerol PDB codes: 6t95(A), 6t98(A).
		3. Ligand: DMS × 1 dimethyl sulfoxide Dimethyl sulfoxide PDB code: 6t95(A).
		4. Ligand: SO4 × 12 Sulfate ion PDB codes: 2jk6(A), 2yau(A), 5ebk(A), 6er5(A), 6i7n(A), 6t95(A), 6t97(A), 6t98(A),
		5. Ligand: NDP × 5 Nadph dihydro-Nicotinamide-Adenine- Dinucleotide phosphate PDB codes: 2w0h(A), 2x50(A), 2yau(A), 4adw(A), 4apn(A).
		6. Ligand: JV0 × 2 4-[[1-(4-Ethylphenyl)-2-Methyl-5-(4- Methylsulfanylphenyl)pyrrol-3-Yl]methyl] thiomorpholine PDB codes: 4apn(A),
		7. Ligand: RDS × 2 6-Sec-Butoxy-2-[(3-Chlorophenyl)sulfanyl]-4- Pyrimidinamine PDB codes: 5ebk(A),
		8. Ligand: BVN × 1 2-(Diethylamino)ethyl 4-((3-(4-Nitrophenyl)-3- Oxopropyl)amino)benzoate PDB code: 6er5(A).
		9. Ligand: GCG × 1 Bis(gamma-Glutamyl-Cysteinyl-Glycinyl) spermidine PDB code: 4adw(A).
		10. Ligand: MWT × 1 1-[2-[5-[4-(4-Azanylbutyl)-3-Methyl-1,2,3-Triazol-3- Ium-1-Yl]-2-[4-(2-Phenylethyl)-1,3-Thiazol-2- Yl]phenoxy]ethyl]imidazolidin-2-One PDB code: 6t95(A).
		11. Ligand: MWW × 1 4-[1-[4-[4-(2-Phenylethyl)-1,3-Thiazol-2-Yl]-3-(2- Piperidin-4-Ylethoxy)phenyl]-1,2,3-Triazol-4- Yl]butan- 1-Amine PDB code: 6t97(A).
		12. Ligand: MWZ × 1 4-[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 PDB code: 6t98(A).
_Ag		13. Metal: _AG × 1 PDB code: 2x50(A).
_Au		14. Metal: _AU × 1 PDB code: 2yau(A).
_Sb		15. Metal: _SB × 1 PDB code: 2w0h(A).

Cluster 2 contains 10 ligand types

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Ligand		Description
		1. Ligand: FAD × 8 flavin adenine dinucleotide Flavin-Adenine dinucleotide PDB codes: 2jk6(A), 2w0h(A), 2x50(A), 2yau(A), 4adw(A), 4apn(A), 5ebk(A), 6i7n(A).
		2. Ligand: DMS × 2 dimethyl sulfoxide Dimethyl sulfoxide PDB codes: 6t95(A), 6t98(A).
		3. Ligand: GOL × 2 glycerin Glycerol PDB codes: 6t95(A),
		4. Ligand: SO4 × 4 Sulfate ion PDB codes: 2yau(A), 6t95(A), 6t97(A), 6t98(A).
		5. Ligand: JV0 × 2 4-[[1-(4-Ethylphenyl)-2-Methyl-5-(4- Methylsulfanylphenyl)pyrrol-3-Yl]methyl] thiomorpholine PDB codes: 4apn(A),
		6. Ligand: GCG × 1 Bis(gamma-Glutamyl-Cysteinyl-Glycinyl) spermidine PDB code: 4adw(A).
		7. Ligand: H6H × 1 ~{N}-(4-Azanylbutyl)-~{N}-(2-Azanyl-2-Oxidanylidene- Ethyl)-7-(3-Azanyl-3-Oxidanylidene-Propyl)-4- (Dimethylamino)-2-(2-Naphthalen-2-Ylethylamino) pyrrolo[2,3-D]pyrimidine-6-Carboxamide PDB code: 6i7n(A).
		8. Ligand: RDS × 1 6-Sec-Butoxy-2-[(3-Chlorophenyl)sulfanyl]-4- Pyrimidinamine PDB code: 5ebk(A).
		9. Ligand: TS8 × 1 2,3,4,6-Tetra-O-Acetyl-1-Thio-Beta-D-Glucopyranose PDB code: 2yau(A).
_Sb		10. Metal: _SB × 1 PDB code: 2w0h(A).

Cluster 3 contains 1 ligand type

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Ligand		Description
		1. Ligand: RDS × 1 6-Sec-Butoxy-2-[(3-Chlorophenyl)sulfanyl]-4- Pyrimidinamine PDB code: 5ebk(A).

Cluster 4 contains 2 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 6t95(A).
		2. Ligand: SO4 × 5 Sulfate ion PDB codes: 2jk6(A), 2w0h(A), 2x50(A), 6t97(A), 6t98(A).

Cluster 5 contains 1 ligand type

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Ligand		Description
		1. Ligand: GOL × 3 glycerin Glycerol PDB codes: 6i7n(A), 6t95(A), 6t98(A).

Cluster 6 contains 1 ligand type

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Ligand		Description
		1. Ligand: GOL × 2 glycerin Glycerol PDB codes: 6t95(A), 6t97(A).