Ligand clusters for UniProt code P18031

Ligand clusters for P18031: Tyrosine-protein phosphatase non-receptor type 1 from Homo sapiens

		Top 6 (of 28) ligand clusters Cluster 1. 109 ligand types 215 ligands Cluster 2. 15 ligand types 16 ligands Cluster 3. 10 ligand types 21 ligands Cluster 4. 4 ligand types 27 ligands Cluster 5. 3 ligand types 5 ligands Cluster 6. 3 ligand types 3 ligands
Representative protein: 1pa1A

Structures

PDB		Schematic diagram
1pa1A
5t19A
2cniA
4qapA
6b8tA
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Cluster 1 contains 109 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: GOL × 26 glycerin Glycerol PDB codes: 1sug(A), 2cng(A), 3i80(A), 3qkq(A), 5k9v(A), 5ka0(A), 5ka1(A), 5kaa(A), 5kac(A), 6b8e(A), 6b8t(A), 6b8x(A), 6b90(A), 6olq(A), 6olv(A), 6pfw(A), 6pg0(A), 6pgt(A), 6pha(A), 6pm8(A).
		2. Ligand: ACY × 1 acetic acid Acetic acid PDB code: 1een(A).
		3. Ligand: TRS × 1 tromethamine 2-Amino-2-Hydroxymethyl-Propane-1,3-Diol PDB code: 4y14(A).
		4. Ligand: PTR × 2 O-Phosphotyrosine PDB codes: 1pty(A),
		5. Ligand: 1C2 × 1 3(s)-Methylcarbamoyl-7-Sulfoamino-3,4-Dihydro-1h- Isoquinoline-2-Carboxylic acid tert-Butyl ester PDB code: 2f6t(A).
		6. Ligand: ENT × 1 3(r)-Methylcarbamoyl-7-Sulfoamino-3,4-Dihydro-1h- Isoquinoline-2-Carboxylic acid tert-Butyl ester PDB code: 2f6y(A).
		7. Ligand: SK2 × 1 (3r)-Methylcarbamoyl-7-Sulfoamino-3,4-Dihydro-1h- Isoquinoline-2-Carboxylic acid benzyl ester PDB code: 2f6v(A).
		8. Ligand: BPM × 2 4-Phosphonooxy-Phenyl-Methyl-[4-Phosphonooxy]benzen PDB codes: 1aax(A),
		9. Ligand: UN7 × 1 3-[3-(3(s)-Methylcarbamoyl-7-Sulfoamino-3,4,-Dihydro- 1h-Isoquinolin-2-Yl)-3-Oxo-Propyl]- Benzoic acid PDB code: 2f71(A).
		10. Ligand: DFM × 1 N-Acetyl-L-Phenylalanyl-4-[Difluoro(phosphono)methyl]- L-Phenylalaninamide PDB code: 2cmc(A).
		11. Ligand: 429 × 1 2-{4-[2-Acetylamino-3-(4-Carboxymethoxy-3-Hydroxy- Phenyl)-Propionylamino]-Butoxy}-6-Hydroxy- Benzoic acid methyl ester PDB code: 1qxk(A).
		12. Ligand: IZD × 1 Isothiazolidinone analog PDB code: 2cm7(A).
		13. Ligand: UN5 × 1 {3(s)-Methylcarbamoyl-2-[3-(3-Sulfoamino-Phenyl)- Propionyl]-1,2,3,4-Tetrahydro-Isoquinolin-7-Yl}- Sulfamic acid PDB code: 2f6z(A).
		14. Ligand: INZ × 1 2-{4-[(2s)-2-[({[(1s)-1-Carboxy-2- Phenylethyl]amino}carbonyl)amino]-3-Oxo-3- (Pentylamino)propyl]phenoxy}malonic acid PDB code: 1g7f(A).
		15. Ligand: 941 × 1 2-(4-{2-Tert-Butoxycarbonylamino-2-[4-(3-Hydroxy-2- Methoxycarbonyl-Phenoxy)-Butylcarbamoyl]- Ethyl}- Phenoxy)-Malonic acid PDB code: 1pyn(A).
		16. Ligand: 989 × 1 2-{[4-(2-Acetylamino-2-Pentylcarbamoyl-Ethyl)- Naphthalen-1-Yl]-Oxalyl-Amino}-Benzoic acid PDB code: 1nl9(A).
		17. Ligand: F20 × 1 N-Benzoyl-L-Phenylalanyl-4-[(5s)-1,1-Dioxido-3- Oxoisothiazolidin-5-Yl]-L-Phenylalaninamide PDB code: 2cma(A).
		18. Ligand: INX × 1 2-(Carboxymethoxy)-5-[(2s)-2-({(2s)-2-[(3- Carboxypropanoyl)amino] -3-Phenylpropanoyl}amino)-3- Oxo-3-(Pentylamino)propyl]benzoic acid PDB code: 1g7g(A).
		19. Ligand: UN6 × 1 (3-{[3-(3-Sulfoamino-Phenyl)-Propionylamino]-Methyl}- Phenyl)-Sulfamic acid PDB code: 2f70(A).
		20. Ligand: FG1 × 1 N-[4-(2-{2-[3-(2-Bromo-Acetylamino)-Propionylamino]-3- Hydroxy-Propionylamino}-Ethyl)-Phenyl]- Oxalamic acid PDB code: 1nwe(A).
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Cluster 2 contains 15 ligand types

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Ligand		Description
		1. Ligand: DMS × 1 dimethyl sulfoxide Dimethyl sulfoxide PDB code: 5ka1(A).
		2. Ligand: TBH × 1 5-(2-{2-[(Tert-Butoxy-Hydroxy-Methyl)-Amino]-1- Hydroxy-3-Phenyl-Propylamino}-3-Hydroxy-3- Pentylamino- Propyl)-2-Carboxymethoxy-Benzoic acid PDB code: 1jf7(A).
		3. Ligand: BB3 × 1 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6- Sulfonic acid dimethylamide PDB code: 1t48(A).
		4. Ligand: 892 × 1 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran- 6-Sulfonic acid (4-Sulfamoyl-Phenyl)-Amide PDB code: 1t49(A).
		5. Ligand: FRJ × 2 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6- Sulfonic acid [4-(Thiazol-2-Ylsulfamoyl)- Phenyl]-Amide PDB codes: 1t4j(A), 6b8z(A).
		6. Ligand: ACT × 1 Acetate ion PDB code: 6pha(A).
		7. Ligand: AWG × 1 ~{N}2-(1~{h}-Benzimidazol-2-Yl)benzene-1,2-Diamine PDB code: 5qdf(A).
		8. Ligand: JFJ × 1 1-(3-Chlorophenyl)-N-Methylmethanamine PDB code: 5qdh(A).
		9. Ligand: JGA × 1 N-Ethyl-N'-(5-Methyl-1,2-Oxazol-3-Yl)urea PDB code: 5qdp(A).
		10. Ligand: JHP × 1 4-Chloro-N-Cyclopentyl-1-Methyl-1h-Pyrazole-3- Carboxamide PDB code: 5qe9(A).
		11. Ligand: JLM × 1 3-Methyl-1-Benzofuran-2-Carboxylic acid PDB code: 5qf5(A).
		12. Ligand: JNV × 1 1-(3,4-Dichlorophenyl)propan-2-One PDB code: 5qf7(A).
		13. Ligand: JP7 × 1 (6ar,12ar)-3-Methoxy-6a,10,11,12a-Tetrahydro-6h,7h,9h- [1]benzopyrano[4,3-C]pyrazolo[1,2-A]pyrazol- 9-One PDB code: 5qg3(A).
		14. Ligand: JQD × 1 (6as,12ar)-3-Methoxy-6a,10,11,12a-Tetrahydro-6h,7h,9h- [1]benzopyrano[4,3-C]pyrazolo[1,2-A]pyrazol- 9-One PDB code: 5qgc(A).
		15. Ligand: SJA × 1 Amorphadiene PDB code: 6w30(A).

Cluster 3 contains 10 ligand types

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Ligand		Description
		1. Ligand: GOL × 11 glycerin Glycerol PDB codes: 1sug(A), 3i80(A), 3qkp(A), 3qkq(A), 6b8e(A), 6b8t(A), 6b8x(A), 6b90(A), 6pha(A).
		2. Ligand: MPD × 1 (4s)-2-Methyl-2,4-Pentanediol PDB code: 2cm2(A).
		3. Ligand: JJM × 2 1-Methyl-N-(3-Methylphenyl)-1h-Pyrazolo[3,4- D]pyrimidin-4-Amine PDB codes: 5qei(A),
		4. Ligand: AWD × 1 ~{N}-(4-Fluorophenyl)-4-Methyl-Piperazine-1-Carboxamide PDB code: 5qde(A).
		5. Ligand: D0P × 1 N-(2',4'-Difluoro-4-Hydroxy[1,1'-Biphenyl]-3-Yl)-2- Sulfanylacetamide PDB code: 6b95(A).
		6. Ligand: JFV × 1 Methyl 2-(4-Aminophenoxy)benzoate PDB code: 5qdl(A).
		7. Ligand: JFY × 1 N-{4-[(2s)-Butan-2-Yl]phenyl}methanesulfonamide PDB code: 5qdn(A).
		8. Ligand: JGP × 1 (Azepan-1-Yl)(2h-1,3-Benzodioxol-5-Yl)methanone PDB code: 5qdz(A).
		9. Ligand: JL1 × 1 2-[(4-Methylphenyl)sulfanyl]pyridine-3-Carboxylic acid PDB code: 5qer(A).
		10. Ligand: JOY × 1 4-[(1h-Pyrazol-1-Yl)methyl]benzonitrile PDB code: 5qft(A).

Cluster 4 contains 4 ligand types

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Ligand		Description
_Cl		1. Metal: _CL × 24 PDB codes: 1pa1(A), 2bgd(A), 2f6t(A), 2f6v(A), 2f6w(A), 2f6y(A), 2f6z(A), 2f70(A), 2f71(A), 4y14(A), 4zrt(A), 5k9v(A), 5k9w(A), 5ka0(A), 5ka1(A), 5ka2(A), 5ka3(A), 5ka7(A), 5ka8(A), 5ka9(A), 5kaa(A), 5kab(A), 5kad(A), 5t19(A).
		2. Ligand: JHA × 1 3-Chloro-4-(4-Methylpiperidin-1-Yl)aniline PDB code: 5qe6(A).
		3. Ligand: JJ4 × 1 3-Cyclopentyl-N-(5-Methyl-1,3-Thiazol-2-Yl)propanamide PDB code: 5qee(A).
		4. Ligand: JO4 × 1 4-Phenoxybenzoic acid PDB code: 5qfx(A).

Cluster 5 contains 3 ligand types

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Ligand		Description
		1. Ligand: BOG × 3 Octyl beta-D-Glucopyranoside PDB codes: 2cmb(A), 2cmc(A), 2cne(A).
		2. Ligand: ACT × 1 Acetate ion PDB code: 6pfw(A).
		3. Ligand: JJG × 1 4-[2-(Phenylsulfanyl)ethyl]morpholine PDB code: 5qeh(A).

Cluster 6 contains 3 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 6pha(A).
		2. Ligand: JKJ × 1 (1r,3r,4s)-3-(Methoxymethyl)-2-(Methylsulfonyl)-2- Azabicyclo[2.2.2]octan-4-Ol PDB code: 5qgd(A).
		3. Ligand: JOA × 1 (1r,4r,5r,6r)-4,6-Dimethoxy-2-(Methylsulfonyl)-2- Azabicyclo[3.3.1]nonane PDB code: 5qfg(A).