Ligand clusters for UniProt code Q99835

Ligand clusters for Q99835: Smoothened homolog from Homo sapiens

		Top 6 (of 19) ligand clusters Cluster 1. 10 ligand types 15 ligands Cluster 2. 3 ligand types 4 ligands Cluster 3. 3 ligand types 4 ligands Cluster 4. 1 ligand type 2 ligands Cluster 5. 2 ligand types 2 ligands Cluster 6. 1 ligand type 1 ligand
Representative protein: 5v57A

Structures

PDB		Schematic diagram
5v57A
5v56A
5l7dA
5l7iA
6xbkR
		more ...

Cluster 1 contains 10 ligand types

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Ligand		Description
		1. Ligand: CLR × 3 cholesterol Cholesterol PDB codes: 6xbj(R), 6xbk(R), 6xbl(R).
		2. Ligand: VIS × 1 vismodegib 2-Chloranyl-~{N}-(4-Chloranyl-3-Pyridin-2-Yl-Phenyl)-4- Methylsulfonyl-Benzamide PDB code: 5l7i(A).
		3. Ligand: CO1 × 3 17-[3-(3,3-Dimethyl-Oxiranyl)-1-Methyl-Propyl]-10,13- Dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17- Tetradecahydro-1h-Cyclopenta[a]phenanthren-3-Ol PDB codes: 6ot0(R), 6xbm(R),
		4. Ligand: 836 × 2 N-Methyl-N-[1-[4-(2-Methylpyrazol-3-Yl)phthalazin-1- Yl]piperidin-4-Yl]-4-Nitro-2- (Trifluoromethyl) benzamide PDB codes: 5v56(A), 5v57(A).
		5. Ligand: 1KS × 1 4-Fluoro-N-Methyl-N-{1-[4-(1-Methyl-1h-Pyrazol-5-Yl) phthalazin-1-Yl]piperidin-4-Yl}-2- (Trifluoromethyl) benzamide PDB code: 4jkv(A).
		6. Ligand: A8T × 1 2-{6-[4-(4-Benzylphthalazin-1-Yl)piperazin-1- Yl]pyridin-3-Yl}propan-2-Ol PDB code: 4qim(A).
		7. Ligand: CY8 × 1 Cyclopamine PDB code: 4o9r(A).
		8. Ligand: SG8 × 1 3-Chloro-4,7-Difluoro-N-[Trans-4-(Methylamino) cyclohexyl]-N-[3-(Pyridin-4-Yl)benzyl]-1- Benzothiophene-2-Carboxamide PDB code: 4qin(A).
		9. Ligand: SNT × 1 (E)-N-(4-Benzylpiperazin-1-Yl)-1-(3,5-Dimethyl-1- Phenyl-1h-Pyrazol-4-Yl)methanimine PDB code: 4n4w(A).
		10. Ligand: V0S × 1 3-Chloro-N-[Trans-4-(Methylamino)cyclohexyl]-N-{[3- (Pyridin-4-Yl)phenyl]methyl}-1-Benzothiophene- 2- Carboxamide PDB code: 6xbl(R).

Cluster 2 contains 3 ligand types

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Ligand		Description
		1. Ligand: NAG × 2 n-acetylglucosamine 2-Acetamido-2-Deoxy-Beta-D-Glucopyranose PDB codes: 5l7d(A), 5l7i(A).
		2. Ligand: CLR × 1 cholesterol Cholesterol PDB code: 5l7d(A).
		3. Ligand: NAG-NAG-BMA-MAN × 1 NAG=2-Acetamido-2-Deoxy-Beta-D-Glucopyranose, BMA=Beta-D-Mannopyranose, MAN=Alpha-D-Mannopyranose. PDB code: 4n4w(A).

Cluster 3 contains 3 ligand types

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Ligand		Description
		1. Ligand: OLA × 2 Oleic acid PDB codes: 4jkv(A),
		2. Ligand: MPG × 1 [(Z)-Octadec-9-Enyl] (2r)-2,3-Bis(oxidanyl)propanoate PDB code: 5l7i(A).
		3. Ligand: OLC × 1 (2r)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate PDB code: 4n4w(A).

Cluster 4 contains 1 ligand type

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Ligand		Description
		1. Ligand: FMN × 2 flavin mononucleotide Flavin mononucleotide PDB codes: 5v56(A), 5v57(A).

Cluster 5 contains 2 ligand types

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Ligand		Description
		1. Ligand: OLC × 1 (2r)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate PDB code: 4n4w(A).
		2. Ligand: PG4 × 1 Tetraethylene glycol PDB code: 4jkv(A).

Cluster 6 contains 1 ligand type

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Ligand		Description
		1. Ligand: MPG × 1 [(Z)-Octadec-9-Enyl] (2r)-2,3-Bis(oxidanyl)propanoate PDB code: 5l7i(A).