Ligand clusters for UniProt code Q9L5C7

Ligand clusters for Q9L5C7: Beta-lactamase from Escherichia coli

		Top 6 (of 16) ligand clusters Cluster 1. 21 ligand types 36 ligands Cluster 2. 6 ligand types 6 ligands Cluster 3. 5 ligand types 7 ligands Cluster 4. 1 ligand type 1 ligand Cluster 5. 1 ligand type 1 ligand Cluster 6. 3 ligand types 5 ligands
Representative protein: 6v7tA

Structures

PDB		Schematic diagram
6v7tA
6mz1A
6md8A
6unbA
4xxrA
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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: 4D6 × 1 vaborbactam {(3r,6s)-2-Hydroxy-3-[(Thiophen-2-Ylacetyl)amino]-1,2- Oxaborinan-6-Yl}acetic acid PDB code: 6v7h(A).
		2. Ligand: DMS × 1 dimethyl sulfoxide Dimethyl sulfoxide PDB code: 6md8(A).
		3. Ligand: TJ7 × 1 temocillin (2r,4s)-2-[(1s)-1-{[(2r)-2-Carboxy-2-(Thiophen-3-Yl) acetyl]amino}-1-Methoxy-2-Oxoethyl]-5,5- Dimethyl-1,3- Thiazolidine-4-Carboxylic acid PDB code: 6unb(A).
		4. Ligand: CAZ × 5 Acylated ceftazidime PDB codes: 5tw6(A), 5twe(A), 6v7t(A), 6v83(A), 6v8v(A).
		5. Ligand: SO4 × 3 Sulfate ion PDB codes: 1ylt(A), 6v6p(A).
		6. Ligand: 1CE × 2 3-(1h-Tetrazol-5-Ylmethyl)-5,6,7,8- Tetrahydro[1]benzothieno[2,3-D]pyrimidin-4(3h)-One PDB codes: 6mia(A),
		7. Ligand: 3GK × 2 N-[3-(2h-Tetrazol-5-Yl)phenyl]-6-(Trifluoromethyl)-1h- Benzimidazole-4-Carboxamide PDB codes: 6bt6(A),
		8. Ligand: CB4 × 2 Pinacol[[2-Amino-Alpha-(1-Carboxy-1- Methylethoxyimino)-4- Thiazoleacetyl]amino]methaneboronate PDB codes: 1yly(A), 1ylz(A).
		9. Ligand: J1X × 2 3-(1h-Pyrazol-1-Yl)-N-[3-(1h-Tetrazol-5-Yl)phenyl]-5- (Trifluoromethyl)benzamide PDB codes: 6ooj(A),
		10. Ligand: JSD × 2 [(1,2,3,4,5-Eta)-1-(4-{[(4-Carboxy-5,5-Dimethyl-1,3- Thiazolidin-2-Yl)methyl]amino}-4- Oxobutanoyl) cyclopentadienyl][(1,2,3,4,5-Eta)- Cyclopentadienyl]ruthenium PDB codes: 4xxr(A), 5toy(A).
		11. Ligand: MZV × 2 3-(Pyridin-2-Yl)-N-[3-(1h-Tetrazol-5-Yl)phenyl]-5- (Trifluoromethyl)benzamide PDB codes: 6ook(A),
		12. Ligand: NXL × 2 (2s,5r)-1-Formyl-5-[(Sulfooxy)amino]piperidine-2- Carboxamide PDB codes: 6mz1(A), 6mz2(A).
		13. Ligand: PO4 × 2 Phosphate ion PDB codes: 1ylz(A), 5toy(A).
		14. Ligand: R6Z × 2 3-(1h-Tetrazol-5-Yl)-N-[3-(1h-Tetrazol-5-Yl)phenyl]-5- (Trifluoromethyl)benzamide PDB codes: 6oof(A),
		15. Ligand: EDO × 1 1,2-Ethanediol PDB code: 5tw6(A).
		16. Ligand: GLC-FRU × 1 GLC=Alpha-D-Glucopyranose, FRU=Beta-D-Fructofuranose. PDB code: 5toy(A).
		17. Ligand: J84 × 1 1-(2,4-Dichlorophenyl)-4-(1h-Tetrazol-5-Yl)-1h-Pyrazol- 5-Amine PDB code: 6md8(A).
		18. Ligand: JSC × 1 [(1,2,3,4,5-Eta)-1-(4-{[Carboxy(4-Carboxy-5,5-Dimethyl- 1,3-Thiazolidin-2-Yl)methyl]amino}-4- Oxobutanoyl) cyclopentadienyl][(1,2,3,4,5-Eta)- Cyclopentadienyl]ruthenium PDB code: 5toy(A).
		19. Ligand: TDJ × 1 [(1,2,3,4,5-Eta)-1-(4-{[Carboxy(4-Carboxy-5- Methylidene-5,6-Dihydro-2h-1,3-Thiazin-2- Yl) methyl]amino}-4-Oxobutanoyl)cyclopentadienyl][(1,2,3, 4,5-Eta)-Cyclopentadienyl]ruthenium PDB code: 6vnu(A).
		20. Ligand: WXM × 1 2-[(3~{r},6~{s})-2,2-Bis(oxidanyl)-3-(2-Thiophen-2- Ylethanoylamino)-1-Oxa-2-Boranuidacyclohex-6- Yl]ethanoic acid PDB code: 6v7h(A).
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Cluster 2 contains 6 ligand types

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Ligand		Description
		1. Ligand: DMS × 1 dimethyl sulfoxide Dimethyl sulfoxide PDB code: 6md8(A).
		2. Ligand: TJ7 × 1 temocillin (2r,4s)-2-[(1s)-1-{[(2r)-2-Carboxy-2-(Thiophen-3-Yl) acetyl]amino}-1-Methoxy-2-Oxoethyl]-5,5- Dimethyl-1,3- Thiazolidine-4-Carboxylic acid PDB code: 6unb(A).
		3. Ligand: 1CE × 1 3-(1h-Tetrazol-5-Ylmethyl)-5,6,7,8- Tetrahydro[1]benzothieno[2,3-D]pyrimidin-4(3h)-One PDB code: 6mia(A).
		4. Ligand: CAZ × 1 Acylated ceftazidime PDB code: 6v7t(A).
		5. Ligand: J84 × 1 1-(2,4-Dichlorophenyl)-4-(1h-Tetrazol-5-Yl)-1h-Pyrazol- 5-Amine PDB code: 6md8(A).
		6. Ligand: WXM × 1 2-[(3~{r},6~{s})-2,2-Bis(oxidanyl)-3-(2-Thiophen-2- Ylethanoylamino)-1-Oxa-2-Boranuidacyclohex-6- Yl]ethanoic acid PDB code: 6v7h(A).

Cluster 3 contains 5 ligand types

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Ligand		Description
		1. Ligand: PO4 × 2 Phosphate ion PDB codes: 6unb(A), 6vhs(A).
		2. Ligand: SO4 × 2 Sulfate ion PDB codes: 1ylt(A),
		3. Ligand: EDO × 1 1,2-Ethanediol PDB code: 5tw6(A).
		4. Ligand: JSC × 1 [(1,2,3,4,5-Eta)-1-(4-{[Carboxy(4-Carboxy-5,5-Dimethyl- 1,3-Thiazolidin-2-Yl)methyl]amino}-4- Oxobutanoyl) cyclopentadienyl][(1,2,3,4,5-Eta)- Cyclopentadienyl]ruthenium PDB code: 4xxr(A).
		5. Ligand: JSE × 1 [(1,2,3,4,5-Eta)-1-(4-{[Carboxy(4-Carboxy-5,5-Dimethyl- 1,3-Thiazolidin-2-Yl)methyl]amino}-4- Oxobutanoyl) cyclopentadienyl][(1,2,3,4,5-Eta)- Cyclopentadienyl]ruthenium PDB code: 4xxr(A).

Cluster 4 contains 1 ligand type

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Ligand		Description
		1. Ligand: JSC × 1 [(1,2,3,4,5-Eta)-1-(4-{[Carboxy(4-Carboxy-5,5-Dimethyl- 1,3-Thiazolidin-2-Yl)methyl]amino}-4- Oxobutanoyl) cyclopentadienyl][(1,2,3,4,5-Eta)- Cyclopentadienyl]ruthenium PDB code: 4xxr(A).

Cluster 5 contains 1 ligand type

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Ligand		Description
		1. Ligand: GLC-FRU × 1 GLC=Alpha-D-Glucopyranose, FRU=Beta-D-Fructofuranose. PDB code: 1ylt(A).

Cluster 6 contains 3 ligand types

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Ligand		Description
		1. Ligand: PO4 × 3 Phosphate ion PDB codes: 6mz2(A), 6unb(A), 6v7h(A).
		2. Ligand: 7G4 × 1 Ruthenocene PDB code: 6vnu(A).
		3. Ligand: SO4 × 1 Sulfate ion PDB code: 1ylt(A).