Ligand clusters for UniProt code P00437

Ligand clusters for P00437: Protocatechuate 3,4-dioxygenase beta chain OS=Pseudomonas putida GN=pcaH PE=1 SV=3

		Top 6 (of 23) ligand clusters Cluster 1. 21 ligand types 70 ligands Cluster 2. 13 ligand types 25 ligands Cluster 3. 3 ligand types 10 ligands Cluster 4. 4 ligand types 7 ligands Cluster 5. 3 ligand types 4 ligands Cluster 6. 3 ligand types 4 ligands
Representative protein: 1ykkB

Structures

PDB		Schematic diagram
1ykkB
3t67M
3lktM
3lmxM
1yknB
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Cluster 1 contains 21 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: DHB × 4 3,4-Dihydroxybenzoic acid PDB codes: 1ykl(B), 1ykn(B), 1ykp(B), 3pca(M).
		2. Ligand: 3HB × 1 3-Hydroxybenzoic acid PDB code: 3pcb(M).
		3. Ligand: PHB × 1 P-Hydroxybenzoic acid PDB code: 3pcc(M).
		4. Ligand: CHB × 1 3-Chloro-4-Hydroxybenzoic acid PDB code: 3pch(M).
		5. Ligand: FHB × 1 3-Fluoro-4-Hydroxybenzoic acid PDB code: 3pcf(M).
		6. Ligand: IHB × 1 3-Iodo-4-Hydroxybenzoic acid PDB code: 3pci(M).
		7. Ligand: INO × 2 2-Hydroxyisonicotinic acid n-Oxide PDB codes: 3pcj(M), 3pcl(M).
		8. Ligand: NNO × 2 6-Hydroxyisonicotinic acid n-Oxide PDB codes: 3pck(M), 3pcm(M).
		9. Ligand: DHY × 1 2-(3,4-Dihydroxyphenyl)acetic acid PDB code: 3pcn(M).
		10. Ligand: 3HP × 1 3-Hydroxyphenylacetate PDB code: 3pce(M).
		11. Ligand: 4HP × 1 4-Hydroxyphenylacetate PDB code: 3pcg(M).
		12. Ligand: CO3 × 1 Carbonate ion PDB code: 3pcd(M).
_Fe		13. Metal: _FE × 36 PDB codes: 1ykk(B), 1ykl(B), 1ykm(B), 1ykn(B), 1yko(B), 1ykp(B), 2pcd(M), 3lkt(M), 3lmx(M), 3lxv(M), 3mfl(M), 3mi1(M), 3mi5(M), 3mv4(M), 3mv6(M), 3pca(M), 3pcb(M), 3pcc(M), 3pcd(M), 3pce(M), 3pcf(M), 3pcg(M), 3pch(M), 3pci(M), 3pcj(M), 3pck(M), 3pcl(M), 3pcm(M), 3pcn(M), 3t63(M), 3t67(M), 4who(B), 4whp(F), 4whq(F), 4whr(D), 4whs(F).
		14. Ligand: BME × 7 Beta-Mercaptoethanol PDB codes: 3lkt(M), 3mi5(M), 3mv4(M), 3t63(M), 4who(B).
		15. Ligand: DHB × 2 3,4-Dihydroxybenzoic acid PDB codes: 3lmx(M), 3mv6(M).
		16. Ligand: CAQ × 2 Catechol PDB codes: 3mi5(M), 3t67(M).
		17. Ligand: CO3 × 1 Carbonate ion PDB code: 3mv4(M).
		18. Ligand: DHY × 1 2-(3,4-Dihydroxyphenyl)acetic acid PDB code: 3mfl(M).
		19. Ligand: SO4 × 2 Sulfate ion PDB codes: 3mi1(M), 4whp(F).
		20. Ligand: 3N8 × 1 4-Fluorobenzene-1,2-Diol PDB code: 4whs(F).
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Cluster 2 contains 13 ligand types

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Ligand		Description
		1. Ligand: DHB × 2 3,4-Dihydroxybenzoic acid PDB codes: 3pca(M),
		2. Ligand: 3HB × 2 3-Hydroxybenzoic acid PDB codes: 3pcb(M),
		3. Ligand: PHB × 2 P-Hydroxybenzoic acid PDB codes: 3pcc(M),
		4. Ligand: CHB × 2 3-Chloro-4-Hydroxybenzoic acid PDB codes: 3pch(M),
		5. Ligand: FHB × 2 3-Fluoro-4-Hydroxybenzoic acid PDB codes: 3pcf(M),
		6. Ligand: IHB × 2 3-Iodo-4-Hydroxybenzoic acid PDB codes: 3pci(M),
		7. Ligand: 3N8 × 4 4-Fluorobenzene-1,2-Diol PDB codes: 4whq(F), 4whr(D),
		8. Ligand: DHB × 2 3,4-Dihydroxybenzoic acid PDB codes: 3lmx(M),
		9. Ligand: GOL × 3 Glycerol PDB codes: 3lxv(M), 3mi5(M),
		10. Ligand: BME × 1 Beta-Mercaptoethanol PDB code: 3mv6(M).
		11. Ligand: CO3 × 1 Carbonate ion PDB code: 3mv4(M).
		12. Ligand: SO4 × 1 Sulfate ion PDB code: 3lmx(M).
		13. Ligand: TRS × 1 2-Amino-2-Hydroxymethyl-Propane-1,3-Diol PDB code: 4whr(D).

Cluster 3 contains 3 ligand types

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Ligand		Description
		1. Ligand: BME × 5 Beta-Mercaptoethanol PDB codes: 3lkt(M), 3lmx(M), 3mi5(M), 3t63(M).
		2. Ligand: 3N8 × 4 4-Fluorobenzene-1,2-Diol PDB codes: 4whq(F), 4whr(D), 4whs(F).
		3. Ligand: GOL × 1 Glycerol PDB code: 3lxv(M).

Cluster 4 contains 4 ligand types

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Ligand		Description
		1. Ligand: BME × 4 Beta-Mercaptoethanol PDB codes: 3lkt(M), 3mi1(M), 3mi5(M), 3mv6(M).
		2. Ligand: BCT × 1 Bicarbonate ion PDB code: 4whq(F).
		3. Ligand: GOL × 1 Glycerol PDB code: 3mv4(M).
		4. Ligand: SO4 × 1 Sulfate ion PDB code: 3lmx(M).

Cluster 5 contains 3 ligand types

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Ligand		Description
		1. Ligand: BME × 2 Beta-Mercaptoethanol PDB codes: 3lxv(M), 3mv4(M).
		2. Ligand: 3N8 × 1 4-Fluorobenzene-1,2-Diol PDB code: 4whq(F).
		3. Ligand: GOL × 1 Glycerol PDB code: 3mi5(M).

Cluster 6 contains 3 ligand types

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Ligand		Description
		1. Ligand: CO3 × 2 Carbonate ion PDB codes: 3lxv(M), 3mfl(M).
		2. Ligand: GOL × 1 Glycerol PDB code: 3lmx(M).
		3. Ligand: SO4 × 1 Sulfate ion PDB code: 3t63(M).