Ligand clusters for UniProt code P9WHT9

Ligand clusters for P9WHT9: Proteasome subunit beta from Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)

		Top 6 (of 24) ligand clusters Cluster 1. 13 ligand types 15 ligands Cluster 2. 11 ligand types 11 ligands Cluster 3. 1 ligand type 2 ligands Cluster 4. 1 ligand type 6 ligands Cluster 5. 1 ligand type 3 ligands Cluster 6. 1 ligand type 3 ligands
Representative protein: 3mi0R

Structures

PDB		Schematic diagram
3mi0R
5tryH
5trsH
5ts0H
6ocwH
		more ...

Cluster 1 contains 13 ligand types

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Ligand		Description
		1. Ligand: CIT × 2 citric acid Citric acid PDB codes: 6ocw(H), 6ocz(H).
		2. Ligand: SA6 × 2 (2r,3s,4r)-2-[(S)-(1s)-Cyclohex-2-En-1-Yl(hydroxy) methyl]-4-Ethyl-3-Hydroxy-3-Methyl-5- Oxopyrrolidine-2- Carbaldehyde PDB codes: 3mi0(C),
		3. Ligand: 7HJ × 1 N,N-Diethyl-N~2~-[(2e)-3-Phenylprop-2-Enoyl]-L- Asparaginyl-4-Fluoro-N-[(Naphthalen-1-Yl)methyl]-L- Phenylalaninamide PDB code: 5trg(H).
		4. Ligand: 7HY × 1 N,N-Diethyl-N~2~-(3-Phenylpropanoyl)-L-Asparaginyl-N- [(Naphthalen-1-Yl)methyl]-L-Alaninamide PDB code: 5trr(H).
		5. Ligand: 7HZ × 1 N-Tert-Butoxy-N~2~-(5-Methyl-1,2-Oxazole-3-Carbonyl)-L- Asparaginyl-O-Methyl-N-[(Naphthalen-1- Yl)methyl]-L- Serinamide PDB code: 5trs(H).
		6. Ligand: 7J0 × 1 (2~{s})-~{N}-[(2~{s})-3-Methoxy-1-(Naphthalen-1- Ylmethylamino)-1-Oxidanylidene-Propan-2-Yl]-4- Oxidanylidene-2-(3-Phenylpropanoylamino)-4-Piperidin- 1-Yl-Butanamide PDB code: 5try(H).
		7. Ligand: 7J1 × 1 (2s)-N-{(2s)-3-Methoxy-1-[(Naphthalen-1-Ylmethyl) amino]-1-Oxopropan-2-Yl}-4-Oxo-2-[(3- Phenylpropanoyl) amino]-4-(1h-Pyrrol-1-Yl)butanamide (non-Preferred name) PDB code: 5ts0(H).
		8. Ligand: DMF × 1 Dimethylformamide PDB code: 3mi0(R).
		9. Ligand: FEB × 1 N~2~-[(3r)-3-Hydroxydodecanoyl]-L-Asparaginyl-N~1~- [(1s)-1-(Hydroxymethyl)-3-Methylbutyl]-L- Glutamamide PDB code: 3krd(C).
		10. Ligand: M1N × 1 (1r)-3-Methyl-1-{[N-(Morpholin-4-Ylcarbonyl)-3-(1- Naphthyl)-D-Alanyl]amino}butylboronic acid PDB code: 2fhh(H).
		11. Ligand: M6M × 1 N-{(2s)-1-({(2s)-1-[(2,4-Difluorobenzyl)amino]-1- Oxopropan-2-Yl}amino)-4-[(2s)-2-Methylpiperidin- 1-Yl]- 1,4-Dioxobutan-2-Yl}-5-Methyl-1,2-Oxazole-3- Carboxamide (non-Preferred name) PDB code: 6ocw(H).
		12. Ligand: M6Y × 1 N-{(2s)-1-({(2s)-1-[(2,4-Difluorobenzyl)amino]-1- Oxopropan-2-Yl}amino)-1,4-Dioxo-4-[(2r)-2- Phenylpyrrolidin-1-Yl]butan-2-Yl}-5-Methyl-1,2- Oxazole-3-Carboxamide (non-Preferred name) PDB code: 6ocz(H).
		13. Ligand: M9G × 1 N-{(2s)-1-({(1s)-1-[5-(2-Fluorophenyl)-1h-Imidazol-2- Yl]ethyl}amino)-1,4-Dioxo-4-[(2r)-2- Phenylpyrrolidin- 1-Yl]butan-2-Yl}-5-Methyl-1,2-Oxazole-3-Carboxamide PDB code: 6ode(H).

Cluster 2 contains 11 ligand types

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Ligand		Description
		1. Ligand: 7HJ × 1 N,N-Diethyl-N~2~-[(2e)-3-Phenylprop-2-Enoyl]-L- Asparaginyl-4-Fluoro-N-[(Naphthalen-1-Yl)methyl]-L- Phenylalaninamide PDB code: 5trg(H).
		2. Ligand: 7HY × 1 N,N-Diethyl-N~2~-(3-Phenylpropanoyl)-L-Asparaginyl-N- [(Naphthalen-1-Yl)methyl]-L-Alaninamide PDB code: 5trr(H).
		3. Ligand: 7HZ × 1 N-Tert-Butoxy-N~2~-(5-Methyl-1,2-Oxazole-3-Carbonyl)-L- Asparaginyl-O-Methyl-N-[(Naphthalen-1- Yl)methyl]-L- Serinamide PDB code: 5trs(H).
		4. Ligand: 7J0 × 1 (2~{s})-~{N}-[(2~{s})-3-Methoxy-1-(Naphthalen-1- Ylmethylamino)-1-Oxidanylidene-Propan-2-Yl]-4- Oxidanylidene-2-(3-Phenylpropanoylamino)-4-Piperidin- 1-Yl-Butanamide PDB code: 5try(H).
		5. Ligand: 7J1 × 1 (2s)-N-{(2s)-3-Methoxy-1-[(Naphthalen-1-Ylmethyl) amino]-1-Oxopropan-2-Yl}-4-Oxo-2-[(3- Phenylpropanoyl) amino]-4-(1h-Pyrrol-1-Yl)butanamide (non-Preferred name) PDB code: 5ts0(H).
		6. Ligand: DMF × 1 Dimethylformamide PDB code: 3mi0(R).
		7. Ligand: FEB × 1 N~2~-[(3r)-3-Hydroxydodecanoyl]-L-Asparaginyl-N~1~- [(1s)-1-(Hydroxymethyl)-3-Methylbutyl]-L- Glutamamide PDB code: 3krd(C).
		8. Ligand: M1N × 1 (1r)-3-Methyl-1-{[N-(Morpholin-4-Ylcarbonyl)-3-(1- Naphthyl)-D-Alanyl]amino}butylboronic acid PDB code: 2fhh(H).
		9. Ligand: M6M × 1 N-{(2s)-1-({(2s)-1-[(2,4-Difluorobenzyl)amino]-1- Oxopropan-2-Yl}amino)-4-[(2s)-2-Methylpiperidin- 1-Yl]- 1,4-Dioxobutan-2-Yl}-5-Methyl-1,2-Oxazole-3- Carboxamide (non-Preferred name) PDB code: 6ocw(H).
		10. Ligand: M6Y × 1 N-{(2s)-1-({(2s)-1-[(2,4-Difluorobenzyl)amino]-1- Oxopropan-2-Yl}amino)-1,4-Dioxo-4-[(2r)-2- Phenylpyrrolidin-1-Yl]butan-2-Yl}-5-Methyl-1,2- Oxazole-3-Carboxamide (non-Preferred name) PDB code: 6ocz(H).
		11. Ligand: M9G × 1 N-{(2s)-1-({(1s)-1-[5-(2-Fluorophenyl)-1h-Imidazol-2- Yl]ethyl}amino)-1,4-Dioxo-4-[(2r)-2- Phenylpyrrolidin- 1-Yl]butan-2-Yl}-5-Methyl-1,2-Oxazole-3-Carboxamide PDB code: 6ode(H).

Cluster 3 contains 1 ligand type

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Ligand		Description
		1. Ligand: CIT × 2 citric acid Citric acid PDB codes: 6ocw(H), 6ocz(H).

Cluster 4 contains 1 ligand type

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Ligand		Description
		1. Ligand: DMF × 6 Dimethylformamide PDB codes: 3h6f(C), 3h6i(C), 3mi0(C),

Cluster 5 contains 1 ligand type

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Ligand		Description
		1. Ligand: DMF × 3 Dimethylformamide PDB codes: 3h6f(C), 3h6i(C), 3mi0(C).

Cluster 6 contains 1 ligand type

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Ligand		Description
		1. Ligand: DMF × 3 Dimethylformamide PDB codes: 3h6f(C), 3h6i(C), 3mi0(C).