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Ligand clusters for UniProt code O43613

Ligand clusters for O43613: Orexin receptor type 1 from Homo sapiens

Top 6 (of 16) ligand clusters


Cluster 1. 18 ligand types 217 ligands		Cluster 2. 2 ligand types 3 ligands		Cluster 3. 2 ligand types 5 ligands		Cluster 4. 1 ligand type 1 ligand		Cluster 5. 1 ligand type 1 ligand		Cluster 6. 1 ligand type 2 ligands

Representative protein: 4zj8A

JSmol

Structures

PDB		Schematic diagram

4zj8A
6v9sA
4zjcA
6totB
6tq6B
		more ...

Cluster 1 contains 18 ligand types

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Ligand

Description

1. Ligand: PGW × 32

1-palmitoyl-2-oleoyl-sn-glycero-3-(phospho-rac-(1-glycerol))

(1r)-2-{[(S)-{[(2s)-2,3-Dihydroxypropyl]oxy}(hydroxy) phosphoryl]oxy}-1-
[(Hexadecanoyloxy)methyl]ethyl (9z)- Octadec-9-Enoate

PDB codes: 6to7(A), 6tod(A), 6tos(A), 6tot(A), 6tp3(A), 6tp4(A), 6tp6(A), 6tq4(A), 6tq6(A), 6tq7(A), 6tq9(A),

2. Ligand: CIT × 2

citric acid

Citric acid

PDB codes: 6tos(A),

3. Ligand: NRK × 2

lemborexant

(1~{r},2~{s})-2-[(2,4-Dimethylpyrimidin-5-Yl) oxymethyl]-~{N}-(5-Fluoranylpyridin-2-Yl)-2-(3-
Fluorophenyl)cyclopropane-1-Carboxamide

PDB codes: 6tot(A),

4. Ligand: SUV × 2

suvorexant

[(7r)-4-(5-Chloro-1,3-Benzoxazol-2-Yl)-7-Methyl-1,4- Diazepan-1-Yl][5-Methyl-2-(2h-1,2,3-Triazol-2-
Yl) phenyl]methanone

PDB codes: 4zj8(A), 6to7(A).

5. Ligand: SOG × 144

Octyl 1-Thio-Beta-D-Glucopyranoside

PDB codes: 6to7(A), 6tod(B), 6tos(A), 6tot(A), 6tp3(A), 6tp4(A), 6tp6(A), 6tq4(A), 6tq6(A), 6tq7(A), 6tq9(A),

6. Ligand: PG4 × 11

Tetraethylene glycol

PDB codes: 6to7(A), 6tod(A), 6tos(A), 6tot(A), 6tp6(A), 6tq6(A),

7. Ligand: OLA × 8

Oleic acid

PDB codes: 4zj8(A), 4zjc(A), 6v9s(A).

8. Ligand: 7MA × 2

N-Ethyl-2-[(6-Methoxypyridin-3-Yl)-(2-Methylphenyl) sulfonyl-Amino]-N-(Pyridin-3-
Ylmethyl)ethanamide

PDB codes: 6tod(A),

9. Ligand: NV8 × 2

2-[1-(Phenylsulfonyl)-1,8-Diazaspiro[4.5]decan-8-Yl]-1, 3-Benzoxazole

PDB codes: 6tq4(A),

10. Ligand: NVH × 2

2-(5-Methylsulfonylpyridin-3-Yl)-1,1- Bis(oxidanylidene)-4-[[2,4,6-
Tris(fluoranyl) phenyl]methyl]pyrido[2,3-E][1,2,4]thiadiazin-3-One

PDB codes: 6tq6(A),

11. Ligand: NVK × 2

1-(2-Methyl-1,3-Benzoxazol-6-Yl)-3-(1,5-Naphthyridin-4- Yl)urea

PDB codes: 6tq7(A),

12. Ligand: NVN × 2

1-[6,8-Bis(fluoranyl)-2-Methyl-Quinolin-4-Yl]-3-[4- (Dimethylamino)phenyl]urea

PDB codes: 6tq9(A),

13. Ligand: 4OT × 1

[5-(2-Fluorophenyl)-2-Methyl-1,3-Thiazol-4-Yl]{(2s)-2- [(5-Phenyl-1,3,4-Oxadiazol-2-
Yl)methyl]pyrrolidin-1- Yl}methanone

PDB code: 4zjc(A).

14. Ligand: JHC × 1

[(2s)-2-[(2s)-Butan-2-Yl]-4-(5-Chloro-1,3-Benzoxazol-2- Yl)-1,4-Diazepan-1-Yl][5-Methyl-2-(2h-
1,2,3-Triazol-2- Yl)phenyl]methanone

PDB code: 6v9s(A).

15. Ligand: NRE × 1

[(2~{s},5~{s})-2-[[(5-Bromanylpyridin-2-Yl) amino]methyl]-5-Methyl-Piperidin-1-Yl]-(3-Fluoranyl-2-
Methoxy-Phenyl)methanone

PDB code: 6tos(A).

16. Ligand: NRZ × 1

(2~{s})-~{N}-(3,5-Dimethylphenyl)-1-(4-Methoxyphenyl) sulfonyl-Pyrrolidine-2-Carboxamide

PDB code: 6tp4(A).

17. Ligand: NS2 × 1

[(2~{s})-2-(6-Chloranyl-7-Methyl-1~{h}-Benzimidazol-2- Yl)-2-Methyl-Pyrrolidin-1-Yl]-[5-Methoxy-2-
(1,2,3- Triazol-2-Yl)phenyl]methanone

PDB code: 6tp3(A).

18. Ligand: NT5 × 1

[(2~{r},5~{r})-5-[(5-Fluoranylpyridin-2-Yl)oxymethyl]- 2-Methyl-Piperidin-1-Yl]-(5-Methyl-2-
Pyrimidin-2-Yl- Phenyl)methanone

PDB code: 6tp6(A).

Cluster 2 contains 2 ligand types

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Ligand

Description

1. Ligand: SOG × 2

Octyl 1-Thio-Beta-D-Glucopyranoside

PDB codes: 6tod(B),

2. Ligand: OLA × 1

Oleic acid

PDB code: 4zj8(A).

Cluster 3 contains 2 ligand types

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Ligand

Description

1. Ligand: SOG × 4

Octyl 1-Thio-Beta-D-Glucopyranoside

PDB codes: 6to7(A), 6tod(B),

2. Ligand: PG4 × 1

Tetraethylene glycol

PDB code: 6tod(A).