Ligand clusters for UniProt code Q96RI1

Ligand clusters for Q96RI1: Bile acid receptor from Homo sapiens

		Top 6 (of 16) ligand clusters Cluster 1. 76 ligand types 85 ligands Cluster 2. 10 ligand types 14 ligands Cluster 3. 1 ligand type 1 ligand Cluster 4. 1 ligand type 1 ligand Cluster 5. 1 ligand type 1 ligand Cluster 6. 1 ligand type 5 ligands
Representative protein: 5q13A

Structures

PDB		Schematic diagram
5q13A
3okhA
5wzxA
5yxlA
5yxjA
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Cluster 1 contains 76 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: JN3 × 2 chenodeoxycholic acid Chenodeoxycholic acid PDB codes: 4qe6(A), 6hl1(A).
		2. Ligand: IU5 × 1 ursodeoxycholic acid Iso-Ursodeoxycholic acid PDB code: 1osk(A).
		3. Ligand: IVM × 1 ivermectin (2ae,4e,5'S,6s,6'R,7s,8e,11r,13r,15s,17ar,20r,20ar, 20bs)-6'-[(2s)-Butan-2-Yl]-20,20b-Dihydroxy- 5',6,8,19- Tetramethyl-17-Oxo-3',4',5',6,6',10,11,14,15,17,17a, 20,20a,20b-Tetradecahydro-2h,7h- Spiro[11,15- Methanofuro[4,3,2-Pq][2,6]benzodioxacyclooctadecine- 13,2'-Pyran]-7-Yl 2,6-Dideoxy-4- O-(2,6-Dideoxy-3-O- Methyl-Alpha-L-Arabino-Hexopyranosyl)-3-O-Methyl- Alpha-L-Arabino- Hexopyranoside PDB code: 4wvd(A).
		4. Ligand: 064 × 2 3-[(E)-2-(2-Chloro-4-{[3-(2,6-Dichlorophenyl)-5-(1- Methylethyl)isoxazol-4- Yl]methoxy}phenyl) ethenyl]benzoic acid PDB codes: 3dct(A), 6a60(A).
		5. Ligand: 33Y × 2 1-Methylethyl 3-[(3,4-Difluorophenyl)carbonyl]-1,1- Dimethyl-1,2,3,6-Tetrahydroazepino[4,5- B]indole-5- Carboxylate PDB codes: 3fli(A), 5z12(A).
		6. Ligand: 643 × 2 6-(4-{[3-(3,5-Dichloropyridin-4-Yl)-5-(1-Methylethyl) isoxazol-4-Yl]methoxy}-2-Methylphenyl)-1- Methyl-1h- Indole-3-Carboxylic acid PDB codes: 3fxv(A), 5q0x(A).
		7. Ligand: 9R0 × 2 2-[2-[[3-[2,6-Bis(chloranyl)phenyl]-5-Cyclopropyl-1,2- Oxazol-4-Yl]methoxy]-6-Azaspiro[3.4]octan-6- Yl]-1,3- Benzothiazole-6-Carboxylic acid PDB codes: 6a5w(A), 6a5y(A).
		8. Ligand: 9R3 × 2 2-[(1r,5s)-9-[[3-[2,6-Bis(chloranyl)phenyl]-5- Cyclopropyl-1,2-Oxazol-4-Yl]methoxy]-3- Azabicyclo[3.3.1]nonan-3-Yl]-1,3-Benzothiazole-6- Carboxylic acid PDB codes: 6a5x(A), 6a5z(A).
		9. Ligand: OKH × 2 2-(4-Chlorophenyl)-1-[(1s)-1-Cyclohexyl-2- (Cyclohexylamino)-2-Oxoethyl]-1h-Benzimidazole-6- Carboxylic acid PDB codes: 3okh(A),
		10. Ligand: T73 × 2 (1s,2r,4s)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-Yl 4- Hydroxybenzoate PDB codes: 5iaw(A),
		11. Ligand: XX9 × 2 N-Benzyl-N-(3-Tert-Butyl-4-Hydroxyphenyl)-2,6-Dichloro- 4-(Dimethylamino)benzamide PDB codes: 4oiv(A),
		12. Ligand: 034 × 1 5-(4-{[3-(2,6-Dichlorophenyl)-5-(Propan-2-Yl)-1,2- Oxazol-4-Yl]methoxy}phenyl)-1h-Indole-2- Carboxylic acid PDB code: 3rvf(A).
		13. Ligand: 088 × 1 3-[(5-{[3-(2,6-Dichlorophenyl)-5-(1-Methylethyl) isoxazol-4-Yl]methoxy}-1h-Indol-1- Yl)methyl]benzoic acid PDB code: 3hc6(A).
		14. Ligand: 0X0 × 1 2-[(3,4-Dimethoxyphenyl)-(4-Methylphenyl)sulfonyl- Amino]-N-(2,4-Dimethylpentan-3-Yl)ethanamide PDB code: 5q0i(A).
		15. Ligand: 31D × 1 4-({2-[(4-Tert-Butylbenzoyl)amino]benzoyl}amino)benzoic acid PDB code: 4qe8(A).
		16. Ligand: 37G × 1 6-(4-{[3-(2,6-Dichlorophenyl)-5-(Propan-2-Yl)-1,2- Oxazol-4-Yl]methoxy}phenyl)-1h-Indole-3- Carboxylic acid PDB code: 3ruu(A).
		17. Ligand: 59G × 1 6-(4-{[3-(2,6-Dichlorophenyl)-5-(Propan-2-Yl)-1,2- Oxazol-4-Yl]methoxy}phenyl)-1-Benzothiophene-3- Carboxylic acid PDB code: 3rut(A).
		18. Ligand: 635 × 1 1-Methylethyl 8-Fluoro-1,1-Dimethyl-3-{[4-(3-Morpholin- 4-Ylpropoxy)phenyl]carbonyl}-1,2,3,6- Tetrahydroazepino[4,5-B]indole-5-Carboxylate PDB code: 3l1b(A).
		19. Ligand: 708 × 1 3-[(E)-2-(2-Chloro-4-{[3-{[(R)-(2,6-Dichlorophenyl) (hydroxy)-Lambda~4~-Sulfanyl]methyl}-5-(1- Methylethyl)isoxazol-4-Yl]methoxy}phenyl) ethenyl]benzoic acid PDB code: 3gd2(A).
		20. Ligand: 7VX × 1 (4ar,6ar,6as,6bs,8as,9r,12ar,14br)-2,2,6a,6b,9,12a- Hexamethyl-10-Oxidanylidene- 1,3,4,5,6,6a,7,8,8a,9,11, 12,13,14b-Tetradecahydropicene-4a-Carboxylic acid PDB code: 5wzx(A).
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Cluster 2 contains 10 ligand types

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Ligand		Description
		1. Ligand: ASN-ALA-LEU-LEU-ARG-TYR-LEU-LEU-ASP-LYS × 3 PDB codes: 5iaw(A), 5ick(A), 5y1j(A).
		2. Ligand: HIS-GLN-LEU-LEU-ARG-TYR-LEU-LEU-ASP-LYS × 3 PDB codes: 3okh(A), 5q0m(A), 5q10(A).
		3. Ligand: ALA-LEU-LEU-ARG-TYR-LEU-LEU × 1 PDB code: 5yxl(A).
		4. Ligand: ASP-HIS-GLN-LEU-LEU-ARG-TYR-LEU-LEU-ASP × 1 PDB code: 5q16(A).
		5. Ligand: GLN-LEU-LEU-ARG-TYR-LEU-LEU-ASP-LYS × 1 PDB code: 5q0q(A).
		6. Ligand: GLN-LEU-LEU-ARG-TYR-LEU-LEU-ASP-LYS-ASP × 1 PDB code: 5q13(A).
		7. Ligand: HIS-GLN-LEU-LEU-ARG-TYR-LEU-LEU-ASP × 1 PDB code: 5q1g(A).
		8. Ligand: HIS-LYS-ILE-LEU-HIS-ARG × 1 PDB code: 5z12(A).
		9. Ligand: HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-GLU × 1 PDB code: 6a5y(A).
		10. Ligand: LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN × 1 PDB code: 6a60(A).

Cluster 3 contains 1 ligand type

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Ligand		Description
		1. Ligand: BU3 × 1 (R,R)-2,3-Butanediol PDB code: 5wzx(A).

Cluster 4 contains 1 ligand type

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Ligand		Description
		1. Ligand: BU3 × 1 (R,R)-2,3-Butanediol PDB code: 5wzx(A).

Cluster 5 contains 1 ligand type

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Ligand		Description
		1. Ligand: BU3 × 1 (R,R)-2,3-Butanediol PDB code: 5wzx(A).

Cluster 6 contains 1 ligand type

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Ligand		Description
		1. Ligand: SO4 × 5 Sulfate ion PDB codes: 3hc5(A), 3hc6(A), 3p89(A), 3rut(A), 3ruu(A).