Ligand clusters for UniProt code Q8WQX9

Ligand clusters for Q8WQX9: Phosphodiesterase from Trypanosoma brucei

		Top 6 (of 30) ligand clusters Cluster 1. 18 ligand types 19 ligands Cluster 2. 4 ligand types 11 ligands Cluster 3. 3 ligand types 11 ligands Cluster 4. 2 ligand types 17 ligands Cluster 5. 2 ligand types 3 ligands Cluster 6. 2 ligand types 2 ligands
Representative protein: 5g5vA

Structures

PDB		Schematic diagram
5g5vA
4i15A
6gxqA
6fe3A
4phlA
		more ...

Cluster 1 contains 18 ligand types

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Ligand		Description
		1. Ligand: GAI × 2 guanidine Guanidine PDB codes: 4phl(A), 6ftm(A).
		2. Ligand: 6M5 × 1 (4~{a}~{s},8~{a}~{r})-2-Cycloheptyl-4-[4-Methoxy-3-[4- [4-(1~{h}-1,2,3,4-Tetrazol-5- Yl) phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}- Tetrahydrophthalazin-1-One PDB code: 5g57(A).
		3. Ligand: 8Z4 × 1 (4as,8ar)-4-(3-{4-[(3r)-3-Hydroxypyrrolidine-1- PDB code: 5g5v(A).
		4. Ligand: 908 × 1 4-[5-[(4~{a}~{r},8~{a}~{s})-4-Oxidanylidene-3-Propan-2- Yl-4~{a},5,8,8~{a}-Tetrahydrophthalazin-1- Yl]-2- Methoxy-Phenyl]-~{N}-(2-Azanyl-2-Oxidanylidene-Ethyl) benzamide PDB code: 5l8c(A).
		5. Ligand: CVL × 1 5-[4-Methoxy-3-[4-[4-(1~{h}-1,2,3,4-Tetrazol-5-Yl) phenoxy]butoxy]phenyl]-4,4-Dimethyl-2-Propan-2- Yl- Pyrazol-3-One PDB code: 5l9h(A).
		6. Ligand: D5T × 1 1-[2-[4-[(4~{a}~{s},8~{a}~{r})-4-(3,4-Dimethoxyphenyl)- 1-Oxidanylidene-4~{a},5,8,8~{a}- Tetrahydrophthalazin- 2-Yl]piperidin-1-Yl]-2-Oxidanylidene-Ethyl]-4,4- Dimethyl-Piperidine-2,6- Dione PDB code: 6fds(A).
		7. Ligand: D5Z × 1 (4as,8ar)-2-[1-(2-Aminoquinazolin-4-Yl)piperidin-4-Yl]- 4-(3,4-Dimethoxyphenyl)-1,2,4a,5,8,8a- Hexahydrophthalazin-1-One PDB code: 6fdx(A).
		8. Ligand: D62 × 1 (4as,8ar)-2-(1-{2-Aminothieno[2,3-D]pyrimidin-4- Yl}piperidin-4-Yl)-4-(3,4- Dimethoxyphenyl)- 1,2,4a,5, 8,8a-Hexahydrophthalazin-1-One PDB code: 6fdw(A).
		9. Ligand: D68 × 1 1-(2-{4-[(4as,8ar)-4-[3,4-Bis(difluoromethoxy)phenyl]- 1-Oxo-1,2,4a,5,8,8a-Hexahydrophthalazin-2- Yl]piperidin-1-Yl}-2-Oxoethyl)-4,4-Dimethylpiperidine- 2,6-Dione PDB code: 6fe3(A).
		10. Ligand: E6Z × 1 3-{5-[(4ar,8as)-3-Cycloheptyl-4-Oxo-3,4,4a,5,8,8a- Hexahydrophthalazin-1-Yl]-2-Methoxyphenyl}prop- 2- Ynamide PDB code: 6ftm(A).
		11. Ligand: E8H × 1 1-(2-{4-[(4as,8ar)-4-(3,4-Dimethoxyphenyl)-1-Oxo-1,2, 4a,5,8,8a-Hexahydrophthalazin-2-Yl]piperidin- 1-Yl}-2- Oxoethyl)pyrrolidine-2,5-Dione PDB code: 6fv9(A).
		12. Ligand: FFZ × 1 3-[5-[(4ar,8as)-4-Oxidanylidene-3-Propan-2-Yl-4a,5,8, 8a-Tetrahydrophthalazin-1-Yl]-2-Methoxy- Phenyl]-N- (Phenylmethyl)prop-2-Ynamide PDB code: 6gxq(A).
		13. Ligand: JX2 × 1 3-[5-[(4~{a}~{r},8~{a}~{s})-3-Cycloheptyl-4- Oxidanylidene-4~{a},5,8,8~{a}-Tetrahydrophthalazin-1- Yl]-2-Methoxy-Phenyl]-~{N}-(Furan-2-Ylmethyl)prop-2- Ynamide PDB code: 6rb6(A).
		14. Ligand: K1Q × 1 3-[5-[(4~{a}~{r},8~{a}~{s})-4-Oxidanylidene-3-Propan-2- Yl-4~{a},5,8,8~{a}-Tetrahydrophthalazin-1- Yl]-2- Methoxy-Phenyl]-~{N}-[2-(2-Fluorophenyl)ethyl]prop-2- Ynamide PDB code: 6rfw(A).
		15. Ligand: K3N × 1 3-[5-[(4~{a}~{r},8~{a}~{s})-3-Cycloheptyl-4- Oxidanylidene-4~{a},5,6,7,8,8~{a}-Hexahydrophthalazin- 1-Yl]-2-Methoxy-Phenyl]-~{N}-Butyl-Prop-2-Ynamide PDB code: 6rgk(A).
		16. Ligand: K3W × 1 3-[5-[(4~{a}~{r},8~{a}~{s})-4-Oxidanylidene-3-Propan-2- Yl-4~{a},5,8,8~{a}-Tetrahydrophthalazin-1- Yl]-2- Methoxy-Phenyl]-~{N}-(3-Methoxyphenyl)prop-2-Ynamide PDB code: 6rfn(A).
		17. Ligand: LQY × 1 N-(2-Amino-2-Oxoethyl)-5'-[(4ar,8as)-3-Cycloheptyl-4- Oxo-3,4,4a,5,8,8a-Hexahydrophthalazin-1-Yl]- 2'- Methoxy[1,1'-Biphenyl]-4-Carboxamide PDB code: 5g2b(A).
		18. Ligand: PIL × 1 3-(Cyclopentyloxy)-N-(3,5-Dichloropyridin-4-Yl)-4- Methoxybenzamide PDB code: 4phl(A).

Cluster 2 contains 4 ligand types

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Ligand		Description
		1. Ligand: GOL × 4 glycerin Glycerol PDB codes: 5l8c(A), 6rfn(A), 6rfw(A), 6rgk(A).
		2. Ligand: GAI × 3 guanidine Guanidine PDB codes: 6fe3(A), 6frd(A), 6gxq(A).
		3. Ligand: EDO × 3 1,2-Ethanediol PDB codes: 5g5v(A), 6ftm(A), 6rb6(A).
		4. Ligand: PEG × 1 Di(hydroxyethyl)ether PDB code: 5g57(A).

Cluster 3 contains 3 ligand types

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Ligand		Description
		1. Ligand: GAI × 6 guanidine Guanidine PDB codes: 5g57(A), 6fds(A), 6rb6(A), 6rfn(A), 6rfw(A), 6rgk(A).
		2. Ligand: GOL × 3 glycerin Glycerol PDB codes: 6fv9(A), 6qgp(A), 6qgu(A).
		3. Ligand: EDO × 2 1,2-Ethanediol PDB codes: 5g5v(A), 6ftm(A).

Cluster 4 contains 2 ligand types

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Ligand		Description
		1. Ligand: GAI × 12 guanidine Guanidine PDB codes: 5g2b(A), 5g5v(A), 6fe3(A), 6ftm(A), 6gxq(A), 6qgp(A), 6qgu(A), 6rb6(A), 6rfn(A), 6rgk(A).
		2. Ligand: GOL × 5 glycerin Glycerol PDB codes: 4phl(A), 5g57(A), 5l9h(A), 6fdw(A).

Cluster 5 contains 2 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 5g57(A).
		2. Ligand: EDO × 2 1,2-Ethanediol PDB codes: 5g5v(A), 6ftm(A).

Cluster 6 contains 2 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 6qgp(A).
		2. Ligand: EDO × 1 1,2-Ethanediol PDB code: 6ftm(A).