Ligand clusters for UniProt code Q389T8

Ligand clusters for Q389T8: Trypanothione reductase from Trypanosoma brucei brucei (strain 927/4 GUTat10.1)

		Top 6 (of 22) ligand clusters Cluster 1. 14 ligand types 17 ligands Cluster 2. 5 ligand types 27 ligands Cluster 3. 1 ligand type 15 ligands Cluster 4. 1 ligand type 1 ligand Cluster 5. 1 ligand type 1 ligand Cluster 6. 1 ligand type 1 ligand
Representative protein: 6btlA

Structures

PDB		Schematic diagram
6btlA
2wpfA
2wovA
2wpeA
2wowA
		more ...

Cluster 1 contains 14 ligand types

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Ligand		Description
		1. Ligand: EPE × 3 4-(2-Hydroxyethyl)-1-Piperazine ethanesulfonic acid PDB codes: 6oex(B), 6oey(B), 6oez(B).
		2. Ligand: M9S × 2 5-{5-[1-(Pyrrolidin-1-Yl)cyclohexyl]-1,3-Thiazol-2-Yl}- 1-{[(2s)-Pyrrolidin-2-Yl]methyl}-1h-Indole PDB codes: 6oey(B),
		3. Ligand: 2JR × 1 5-{5-[1-(Pyrrolidin-1-Yl)cyclohexyl]-1,3-Thiazol-2-Yl}- 1h-Indole PDB code: 4nev(A).
		4. Ligand: GCG × 1 Bis(gamma-Glutamyl-Cysteinyl-Glycinyl)spermidine PDB code: 2wow(A).
		5. Ligand: JWZ × 1 4-(((3-(8-(2-((1r,2s,5r)-6,6- Dimethylbicyclo[3.1.1]heptan-2-Yl)ethyl)-4-Oxo-1- Phenyl-1,3,8- Triazaspiro[4.5]decan-3-Yl)propyl) (methyl)amino)methyl)-4-Hydroxypiperidine-1- Carboximidamide PDB code: 6rb5(A).
		6. Ligand: M9J × 1 N-(Cyclobutylmethyl)-3-{5-[1-(Pyrrolidin-1-Yl) cyclohexyl]-2-(1-{[(2s)-Pyrrolidin-2-Yl]methyl}-1h- Indol-5-Yl)-1,3-Thiazol-4-Yl}prop-2-Yn-1-Amine PDB code: 6oez(B).
		7. Ligand: M9Y × 1 3-(2-{1-[2-(Piperidin-4-Yl)ethyl]-1h-Indol-5-Yl}-5-[1- (Pyrrolidin-1-Yl)cyclohexyl]-1,3-Thiazol-4- Yl)-N-(2,2, 2-Trifluoroethyl)prop-2-Yn-1-Amine PDB code: 6oex(B).
		8. Ligand: RD0 × 1 1-[2-(Piperidin-4-Yl)ethyl]-5-{5-[1-(Pyrrolidin-1-Yl) cyclohexyl]-1,3-Thiazol-2-Yl}-1h-Indole PDB code: 6bu7(A).
		9. Ligand: RD7 × 1 1-[2-(Piperazin-1-Yl)ethyl]-5-{5-[1-(Pyrrolidin-1-Yl) cyclohexyl]-1,3-Thiazol-2-Yl}-1h-Indole PDB code: 6btl(A).
		10. Ligand: WP5 × 1 Methyl [(4s)-6-Bromo-2-Methyl-4-Phenylquinazolin-3(4h)- Yl]acetate PDB code: 2wp5(A).
		11. Ligand: WP6 × 1 (4s)-3-Benzyl-6-Chloro-2-Methyl-4-Phenyl-3,4- Dihydroquinazoline PDB code: 2wp6(A).
		12. Ligand: WP7 × 1 (4s)-6-Chloro-3-{2-[4-(Furan-2-Ylcarbonyl)piperazin-1- Yl]ethyl}-2-Methyl-4-Phenyl-3,4- Dihydroquinazoline PDB code: 2wpc(A).
		13. Ligand: WPE × 1 N-{2-[(4s)-6-Chloro-2-Methyl-4-Phenylquinazolin-3(4h)- Yl]ethyl}furan-2-Carboxamide PDB code: 2wpe(A).
		14. Ligand: WPF × 1 3-[(4s)-6-Chloro-2-Methyl-4-(4-Methylphenyl)quinazolin- 3(4h)-Yl]-N,N-Dimethylpropan-1-Amine PDB code: 2wpf(A).

Cluster 2 contains 5 ligand types

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Ligand		Description
		1. Ligand: FAD × 15 flavin adenine dinucleotide Flavin-Adenine dinucleotide PDB codes: 2woi(A), 2wov(A), 2wow(A), 2wp5(A), 2wp6(A), 2wpc(A), 2wpe(A), 2wpf(A), 4nev(A), 6btl(A), 6bu7(A), 6oex(B), 6oey(B), 6oez(B), 6rb5(A).
		2. Ligand: SO4 × 8 Sulfate ion PDB codes: 4nev(A), 6btl(A), 6bu7(A), 6rb5(A),
		3. Ligand: NDP × 2 Nadph dihydro-Nicotinamide-Adenine-Dinucleotide phosphate PDB codes: 2wov(A), 2wow(A).
		4. Ligand: MRD × 1 (4r)-2-Methylpentane-2,4-Diol PDB code: 2wp5(A).
_Cl		5. Metal: _CL × 1 PDB code: 2wpf(A).

Cluster 3 contains 1 ligand type

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Ligand		Description
		1. Ligand: FAD × 15 flavin adenine dinucleotide Flavin-Adenine dinucleotide PDB codes: 2woi(A), 2wov(A), 2wow(A), 2wp5(A), 2wp6(A), 2wpc(A), 2wpe(A), 2wpf(A), 4nev(A), 6btl(A), 6bu7(A), 6oex(B), 6oey(B), 6oez(B), 6rb5(A).

Cluster 4 contains 1 ligand type

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Ligand		Description
		1. Ligand: GCG × 1 Bis(gamma-Glutamyl-Cysteinyl-Glycinyl)spermidine PDB code: 2wow(A).

Cluster 5 contains 1 ligand type

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Ligand		Description
		1. Ligand: JWZ × 1 4-(((3-(8-(2-((1r,2s,5r)-6,6- Dimethylbicyclo[3.1.1]heptan-2-Yl)ethyl)-4-Oxo-1- Phenyl-1,3,8- Triazaspiro[4.5]decan-3-Yl)propyl) (methyl)amino)methyl)-4-Hydroxypiperidine-1- Carboximidamide PDB code: 6rb5(A).

Cluster 6 contains 1 ligand type

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Ligand		Description
		1. Ligand: M9S × 1 5-{5-[1-(Pyrrolidin-1-Yl)cyclohexyl]-1,3-Thiazol-2-Yl}- 1-{[(2s)-Pyrrolidin-2-Yl]methyl}-1h-Indole PDB code: 6oey(B).