Ligand clusters for UniProt code Q54727

Ligand clusters for Q54727: Sialidase B from Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)

		Top 6 (of 28) ligand clusters Cluster 1. 24 ligand types 32 ligands Cluster 2. 7 ligand types 34 ligands Cluster 3. 3 ligand types 7 ligands Cluster 4. 3 ligand types 4 ligands Cluster 5. 2 ligand types 17 ligands Cluster 6. 2 ligand types 10 ligands
Representative protein: 2jkbA

Structures

PDB		Schematic diagram
2jkbA
2vw0A
4xikA
4foyA
4xmiA
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Cluster 1 contains 24 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: DMS × 5 dimethyl sulfoxide Dimethyl sulfoxide PDB codes: 4xik(A), 4xj9(A), 4xjw(A), 4xjz(A), 4xma(A).
		2. Ligand: TAU × 1 taurine 2-Aminoethanesulfonic acid PDB code: 4foq(A).
		3. Ligand: DAN × 2 2-Deoxy-2,3-Dehydro-N-Acetyl-Neuraminic acid PDB codes: 2vw1(A), 4xog(A).
		4. Ligand: JKK × 2 2-[(3-Chlorobenzyl)amino]ethanesulfonic acid PDB codes: 4fpf(A), 4xhx(A).
		5. Ligand: NHE × 2 2-[N-Cyclohexylamino]ethane sulfonic acid PDB codes: 2vw2(A), 4xhb(A).
		6. Ligand: PO4 × 2 Phosphate ion PDB codes: 4xmi(A), 4xyx(A).
		7. Ligand: 0H9 × 1 2-[(4-Methoxybenzyl)amino]ethanesulfonic acid PDB code: 4fpe(A).
		8. Ligand: 0V7 × 1 2-[(3-Fluorobenzyl)amino]ethanesulfonic acid PDB code: 4fph(A).
		9. Ligand: 0V8 × 1 2-[(3-Bromobenzyl)amino]ethanesulfonic acid PDB code: 4fpy(A).
		10. Ligand: 19D × 1 (1r,2r,3r,4r,5r,7r)-2-(Acetylamino)-7-[(1r)-1,2- Dihydroxyethyl]-4-Fluoro-3-Hydroxy-6,8- Dioxabicyclo[3.2.1]octane-5-Carboxylic acid PDB code: 4xju(A).
		11. Ligand: 7HV × 1 2-[(3,4-Dichlorobenzyl)amino]ethanesulfonic acid PDB code: 4fpl(A).
		12. Ligand: A20 × 1 3-Aminopropane-1-Sulfonic acid PDB code: 4fow(A).
		13. Ligand: CXS × 1 3-Cyclohexyl-1-Propylsulfonic acid PDB code: 4fov(A).
		14. Ligand: D53 × 1 2-(Benzylamino)ethanesulfonic acid PDB code: 4foy(A).
		15. Ligand: D8I × 1 2-[(3-Methoxybenzyl)amino]ethanesulfonic acid PDB code: 4fpj(A).
		16. Ligand: IH9 × 1 2-[(3-Hydroxybenzyl)amino]ethanesulfonic acid PDB code: 4fpg(A).
		17. Ligand: IJ1 × 1 2-[(3-Methylbenzyl)amino]ethanesulfonic acid PDB code: 4fpk(A).
		18. Ligand: IJ2 × 1 2-[(Furan-2-Ylmethyl)amino]ethanesulfonic acid PDB code: 4fp3(A).
		19. Ligand: IJ4 × 1 2-[(4-Fluoro-3-Methylbenzyl)amino]ethanesulfonic acid PDB code: 4fq4(A).
		20. Ligand: IJ6 × 1 2-[(Cyclohexylmethyl)amino]ethanesulfonic acid PDB code: 4fp2(A).
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Cluster 2 contains 7 ligand types

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Ligand		Description
		1. Ligand: DMS × 18 dimethyl sulfoxide Dimethyl sulfoxide PDB codes: 4foq(A), 4fov(A), 4fow(A), 4foy(A), 4fpe(A), 4fpf(A), 4fpg(A), 4fph(A), 4fpj(A), 4fpk(A), 4fpl(A), 4fpo(B), 4fpy(A), 4fq4(A), 4xik(A), 4xju(A), 4xjz(A), 4xmi(A).
		2. Ligand: GOL × 4 glycerin Glycerol PDB codes: 2vw0(A), 2vw2(A), 4fpc(A).
		3. Ligand: OPX × 8 (1s,3r,4s)-1-[(Cyclohexylamino)methyl]-3,4- Dihydroxycyclopentanesulfonic acid PDB codes: 4xe9(A), 4xhx(A), 4xil(A), 4xj9(A), 4xja(A), 4xjw(A), 4xma(A), 4xog(A).
		4. Ligand: 17Y × 1 (1r,2s)-Cyclopentane-1,2-Diol PDB code: 4xhb(A).
		5. Ligand: 43Z × 1 Optactamide PDB code: 4xyx(A).
		6. Ligand: EDO × 1 1,2-Ethanediol PDB code: 2jkb(A).
		7. Ligand: NHE × 1 2-[N-Cyclohexylamino]ethane sulfonic acid PDB code: 2vw2(A).

Cluster 3 contains 3 ligand types

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Ligand		Description
		1. Ligand: DMS × 5 dimethyl sulfoxide Dimethyl sulfoxide PDB codes: 4foq(A), 4fpf(A), 4xe9(A), 4xhx(A), 4xmi(A).
		2. Ligand: EDO × 1 1,2-Ethanediol PDB code: 2jkb(A).
		3. Ligand: PO4 × 1 Phosphate ion PDB code: 4xyx(A).

Cluster 4 contains 3 ligand types

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Ligand		Description
		1. Ligand: DMS × 2 dimethyl sulfoxide Dimethyl sulfoxide PDB codes: 4foy(A), 4xe9(A).
		2. Ligand: EDO × 1 1,2-Ethanediol PDB code: 2jkb(A).
		3. Ligand: PO4 × 1 Phosphate ion PDB code: 4xyx(A).

Cluster 5 contains 2 ligand types

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Ligand		Description
		1. Ligand: DMS × 16 dimethyl sulfoxide Dimethyl sulfoxide PDB codes: 4foq(A), 4fov(A), 4fpe(A), 4fph(A), 4fpj(A), 4fpl(A), 4fpo(B), 4fpy(A), 4xe9(A), 4xj9(A), 4xja(A), 4xju(A), 4xjz(A), 4xma(A), 4xmi(A), 4xog(A).
		2. Ligand: PO4 × 1 Phosphate ion PDB code: 4xyx(A).

Cluster 6 contains 2 ligand types

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Ligand		Description
		1. Ligand: DMS × 9 dimethyl sulfoxide Dimethyl sulfoxide PDB codes: 4foy(A), 4fpl(A), 4xe9(A), 4xik(A), 4xjw(A), 4xjz(A), 4xma(A), 4xmi(A), 4xog(A).
		2. Ligand: PO4 × 1 Phosphate ion PDB code: 4xyx(A).