Ligand clusters for UniProt code Q9HTJ1

Ligand clusters for Q9HTJ1: NAD/NADP-dependent betaine aldehyde dehydrogenase OS=Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1) GN=betB PE=1 SV=1

		Top 6 (of 32) ligand clusters Cluster 1. 11 ligand types 24 ligands Cluster 2. 2 ligand types 2 ligands Cluster 3. 1 ligand type 1 ligand Cluster 4. 2 ligand types 8 ligands Cluster 5. 2 ligand types 6 ligands Cluster 6. 2 ligand types 2 ligands
Representative protein: 2wmeA

Structures

PDB		Schematic diagram
2wmeA
2xdrA
2woxA
3zqaA
4cbbA
		more ...

Cluster 1 contains 11 ligand types

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Ligand		Description
		1. Ligand: GOL × 10 glycerin Glycerol PDB codes: 2wme(A), 2wox(A), 2xdr(A), 3zqa(A), 4caz(A), 4cbb(A).
		2. Ligand: NDP × 3 Nadph dihydro-Nicotinamide-Adenine-Dinucleotide phosphate PDB codes: 2wox(A), 2xdr(A), 3zqa(A).
		3. Ligand: EDO × 2 1,2-Ethanediol PDB codes: 3zqa(A), 4caz(A).
		4. Ligand: PE4 × 2 2-{2-[2-(2-{2-[2-(2-Ethoxy-Ethoxy)-Ethoxy]- Ethoxy}-Ethoxy)-Ethoxy]-Ethoxy}-Ethanol PDB codes: 4caz(A), 4cbb(A).
		5. Ligand: 7PE × 1 2-(2-(2-(2-(2-(2-Ethoxyethoxy)ethoxy)ethoxy)ethoxy) ethoxy)ethanol PDB code: 2wox(A).
		6. Ligand: BME × 1 Beta-Mercaptoethanol PDB code: 2wme(A).
		7. Ligand: DTT × 1 2,3-Dihydroxy-1,4-Dithiobutane PDB code: 4cbb(A).
		8. Ligand: NAP × 1 Nadp nicotinamide-Adenine-Dinucleotide phosphate PDB code: 2wme(A).
		9. Ligand: PG4 × 1 Tetraethylene glycol PDB code: 3zqa(A).
		10. Ligand: TOE × 1 2-[2-(2-Methoxy-Ethoxy)-Ethoxy]-Ethoxyl PDB code: 2xdr(A).
		11. Ligand: TXE × 1 [[(2r,3s,4r,5r)-5-[(3r)-3-Aminocarbonyl-3,4- Dihydro-2h-Pyridin-1-Yl]-3,4-Bis(oxidanyl) oxolan-2- Yl]methoxy-Oxidanidyl-Phosphoryl] [(2r, 3s,4r,5r)-5-(6-Aminopurin-9-Yl)-3,4- Bis(oxidanyl)oxolan- 2-Yl]methyl phosphate PDB code: 4caz(A).

Cluster 2 contains 2 ligand types

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Ligand		Description
		1. Ligand: 7PE × 1 2-(2-(2-(2-(2-(2-Ethoxyethoxy)ethoxy)ethoxy)ethoxy) ethoxy)ethanol PDB code: 2wox(A).
		2. Ligand: EDO × 1 1,2-Ethanediol PDB code: 4caz(A).

Cluster 3 contains 1 ligand type

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Ligand		Description
		1. Ligand: PE4 × 1 2-{2-[2-(2-{2-[2-(2-Ethoxy-Ethoxy)-Ethoxy]- Ethoxy}-Ethoxy)-Ethoxy]-Ethoxy}-Ethanol PDB code: 4cbb(A).

Cluster 4 contains 2 ligand types

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Ligand		Description
		1. Ligand: GOL × 7 glycerin Glycerol PDB codes: 2wme(A), 3zqa(A), 4caz(A), 4cbb(A).
		2. Ligand: EDO × 1 1,2-Ethanediol PDB code: 6bjp(A).

Cluster 5 contains 2 ligand types

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Ligand		Description
		1. Ligand: GOL × 3 glycerin Glycerol PDB codes: 2wme(A), 4caz(A), 4cbb(A).
		2. Ligand: EDO × 3 1,2-Ethanediol PDB codes: 4caz(A),

Cluster 6 contains 2 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 6bjp(A).
		2. Ligand: BME × 1 Beta-Mercaptoethanol PDB code: 2wox(A).