Ligand clusters for UniProt code Q8A3I4

Ligand clusters for Q8A3I4: Alpha-L-fucosidase from Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC 10582 / E50 / VPI-5482)

		Top 6 (of 30) ligand clusters Cluster 1. 25 ligand types 54 ligands Cluster 2. 2 ligand types 8 ligands Cluster 3. 3 ligand types 11 ligands Cluster 4. 1 ligand type 1 ligand Cluster 5. 2 ligand types 2 ligands Cluster 6. 2 ligand types 5 ligands
Representative protein: 4peeA

Structures

PDB		Schematic diagram
4peeA
5hdrA
4pctA
5i5rA
4jfvA
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Cluster 1 contains 25 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: GOL × 5 glycerin Glycerol PDB codes: 2wvt(A), 4j27(A), 4jfs(A), 4jfu(A), 4jl1(A).
		2. Ligand: TRS × 1 tromethamine 2-Amino-2-Hydroxymethyl-Propane-1,3-Diol PDB code: 2wvv(A).
		3. Ligand: SO4 × 21 Sulfate ion PDB codes: 2wvs(A), 2wvu(A), 2wvv(A), 2xib(A), 2xii(A), 4j27(A), 4j28(A), 4jfs(A), 4jft(A), 4jfu(A), 4jfv(A), 4jfw(A), 4jl1(A), 4jl2(A), 4pcs(A), 4pee(A), 4wsj(A), 4wsk(A), 5hdr(A), 5i5r(A), 6hzy(A).
		4. Ligand: IMD × 5 Imidazole PDB codes: 4j27(A), 4j28(A), 4jft(A).
		5. Ligand: LM5 × 2 (3s,4r,5s)-N-Benzyl-3,4-Dihydroxy-5-Methyl-D- Prolinamide PDB codes: 4jl1(A), 4jl2(A).
		6. Ligand: 16Z × 1 (2s,3s,4r,5s)-2-(4-Methoxyphenyl)-1,5- Dimethylpyrrolidine-3,4-Diol PDB code: 4jfs(A).
		7. Ligand: 1KN × 1 (2s,3s,4r,5s)-2-(4-Methoxyphenyl)-5-Methylpyrrolidine- 3,4-Diol PDB code: 4jft(A).
		8. Ligand: 2M7 × 1 (2s,3r,4s,5s)-2-Methyl-5-(Phenylethynyl)pyrrolidine-3, 4-Diol PDB code: 4pcs(A).
		9. Ligand: 2OX × 1 (2s,3r,4s,5s)-2-Methyl-5-(1-Phenyl-1h-1,2,3-Triazol-4- Yl)pyrrolidine-3,4-Diol PDB code: 4pee(A).
		10. Ligand: 3U2 × 1 N-[(1s,2r,3r,4s,5r)-3,4,5-Trihydroxy-2- Methylcyclohexyl]benzamide PDB code: 4wsk(A).
		11. Ligand: 3U3 × 1 N-[(1s,2r,3r,4s,5r)-3,4,5-Trihydroxy-2- Methylcyclohexyl]acetamide PDB code: 4wsj(A).
		12. Ligand: 68F × 1 (2s,3s,4r,5s,2'S,3'S,4'R,5'S)-2,2'-(Butane-1,4-Diyl) bis(5-Methylpyrrolidine-3,4-Diol) PDB code: 5i5r(A).
		13. Ligand: DFU × 1 (2s,3r,4s,5r)-2-Methylpiperidine-3,4,5-Triol PDB code: 2xib(A).
		14. Ligand: EAT × 1 (2s,3s,4r,5s)-2-(1h-Benzimidazol-2-Yl)-5- Methylpyrrolidine-3,4-Diol PDB code: 4j28(A).
		15. Ligand: EDO × 1 1,2-Ethanediol PDB code: 6hzy(A).
		16. Ligand: FHN × 1 (2s,3r,5r,6s)-3,4,5-Trihydroxy-2,6- Bis(hydroxymethyl)piperidinium PDB code: 2wvt(A).
		17. Ligand: FUF × 1 2-Deoxy-2-Fluoro-Beta-L-Fucopyranose PDB code: 2wvs(A).
		18. Ligand: GYZ × 1 [(~{Z})-[(3~{s},4~{r},5~{s},6~{s})-6-Methyl-3,4,5- Tris(oxidanyl)oxan-2-Ylidene]amino] ~{n}- Phenylcarbamate PDB code: 6hzy(A).
		19. Ligand: H57 × 1 (3alpha)-[({2-[(2s,3s,4r,5s)-3,4-Dihydroxy-5- Methylpyrrolidin-2-Yl]ethyl}amino)methyl]ferrocene PDB code: 4jfv(A).
		20. Ligand: H58 × 1 (3alpha)-[3-({2-[(2s,3s,4r,5s)-3,4-Dihydroxy-5- Methylpyrrolidin-2-Yl]ethyl}amino)propyl]ferrocene PDB code: 4jfw(A).
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Cluster 2 contains 2 ligand types

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Ligand		Description
		1. Ligand: IMD × 7 Imidazole PDB codes: 4j28(A), 4jfs(A), 4jft(A), 4jfu(A), 4jfv(A), 4jl2(A), 4pcs(A).
		2. Ligand: TYR × 1 PDB code: 2xii(A).

Cluster 3 contains 3 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 4jfu(A).
		2. Ligand: SO4 × 8 Sulfate ion PDB codes: 4j27(A), 4j28(A), 4jft(A), 4jfu(A), 4jl1(A), 4jl2(A), 4pct(A), 6hzy(A).
		3. Ligand: IMD × 2 Imidazole PDB codes: 4jfs(A), 4jl1(A).

Cluster 4 contains 1 ligand type

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Ligand		Description
		1. Ligand: FUF × 1 2-Deoxy-2-Fluoro-Beta-L-Fucopyranose PDB code: 2wvs(A).

Cluster 5 contains 2 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 2wvt(A).
		2. Ligand: IMD × 1 Imidazole PDB code: 4jl2(A).

Cluster 6 contains 2 ligand types

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Ligand		Description
		1. Ligand: GOL × 4 glycerin Glycerol PDB codes: 4j28(A), 4jft(A), 4jfu(A), 4jl1(A).
		2. Ligand: SO4 × 1 Sulfate ion PDB code: 2xib(A).