Ligand clusters for UniProt code Q9K2N0

Ligand clusters for Q9K2N0: Beta-lactamase class B VIM-2 from Pseudomonas aeruginosa

		Top 6 (of 15) ligand clusters Cluster 1. 40 ligand types 132 ligands Cluster 2. 3 ligand types 37 ligands Cluster 3. 3 ligand types 5 ligands Cluster 4. 3 ligand types 20 ligands Cluster 5. 2 ligand types 2 ligands Cluster 6. 1 ligand type 2 ligands
Representative protein: 5n4tA

Structures

PDB		Schematic diagram
5n4tA
6dd1A
4c1eA
5k48A
6dd0A
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Cluster 1 contains 40 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
_Zn		1. Metal: _ZN × 83 PDB codes: 1ko2(A), 4bz3(A), 4c1d(A), 4c1e(A), 4nq2(A), 4pvo(A), 4pvt(A), 4ua4(A), 5fqc(A), 5k48(A), 5lca(A), 5lcf(A), 5lch(A), 5le1(A), 5lm6(B), 5mxq(A), 5mxr(A), 5n4s(A), 5n4t(A), 5nhz(A), 5ni0(A), 5y6d(A), 5y6e(A), 5yd7(A), 6dd0(A), 6dd1(A), 6hf5(A), 6j8r(A), 6jn6(A), 6kw1(A), 6kxo(A), 6kzn(A), 6o5t(A), 6rpn(A), 6sp7(A), 6tgi(A), 6v1p(A), 6zgm(A), 6zyn(A), 6zyo(A), 7a5z(A), 7a60(A),
		2. Ligand: GOL × 4 glycerin Glycerol PDB codes: 4ua4(A), 5le1(A), 6v1p(A),
		3. Ligand: X8Z × 1 captopril L-Captopril PDB code: 4c1d(A).
		4. Ligand: M3Q × 3 [(Quinolin-8-Yl)methyl]phosphonic acid PDB codes: 6dd1(A),
		5. Ligand: 8PL × 2 (2r)-2-(4-Fluorophenyl)-2-[[(2s)-2-Methyl-3-Sulfanyl- Propanoyl]amino]ethanoic acid PDB codes: 5y6d(A),
		6. Ligand: NO9 × 2 2,5-Dimethyl-4-Sulfamoyl-Furan-3-Carboxylic acid PDB codes: 6kxo(A),
		7. Ligand: QZH × 2 (5~{z})-2-[1,3-Bis(oxidanyl)-1-Oxidanylidene-Butan-2- Yl]-5-(4-Oxidanylbutylidene)-2~{h}-1,3- Thiazole-4- Carboxylic acid PDB codes: 7a5z(A), 7a60(A).
		8. Ligand: R38 × 2 (2~{r})-3-(1~{h}-Indol-3-Yl)-2-[[(2~{s})-2-Methyl-3- Sulfanyl-Propanoyl]amino]propanoic acid PDB codes: 5n4s(A),
		9. Ligand: S3C × 2 (2z)-2-Sulfanyl-3-(2,3,6-Trichlorophenyl)prop-2-Enoic acid PDB codes: 4pvo(A), 4pvt(A).
		10. Ligand: 3C7-3C7 × 1 3C7=(3r,5r,7as)-5-(Sulfanylmethyl)tetrahydro[1, 3]thiazolo[4,3-B][1,3]thiazole-3-Carboxylic acid. PDB code: 4ua4(A).
		11. Ligand: 6TJ × 1 3-Oxidanylidene-2-Phenyl-1~{h}-Isoindole-4-Carboxylic acid PDB code: 5lcf(A).
		12. Ligand: 6TU × 1 (1~{s})-2-(3-Methoxyphenyl)-3-Oxidanylidene-1-Prop-2- Enyl-1~{h}-Isoindole-4-Carboxylic acid PDB code: 5lch(A).
		13. Ligand: 6UW × 1 2-[(2-Chloranyl-6-Fluoranyl-Phenyl)methyl]-3- Oxidanylidene-1~{h}-Isoindole-4-Carboxylic acid PDB code: 5le1(A).
		14. Ligand: 8PO × 1 (2r)-2-(4-Hydroxyphenyl)-2-[[(2s)-2-Methyl-3-Sulfanyl- Propanoyl]amino]ethanoic acid PDB code: 5y6e(A).
		15. Ligand: 8XW × 1 [(2~{r})-1-Ethanoylsulfanyl-6-Phenyl-Hexan-2- Yl]phosphonic acid PDB code: 5ni0(A).
		16. Ligand: 8XZ × 1 [(2~{r})-1-Ethanoylsulfanyl-5-Phenyl-Pentan-2- Yl]phosphonic acid PDB code: 5nhz(A).
		17. Ligand: 9RX × 1 2-[3-[2-(1h-Benzimidazol-2-Ylamino)-2-Oxidanylidene- Ethyl]sulfanyl-1h-1,2,4-Triazol-5- Yl]benzoic acid PDB code: 6kw1(A).
		18. Ligand: B06 × 1 3-Oxidanylidene-2-[3-(Trifluoromethyl)phenyl]-1~{h}- Isoindole-4-Carboxylic acid PDB code: 5lca(A).
		19. Ligand: BHU × 1 [[(2s)-2-Methyl-3-Sulfanyl- Propanoyl]amino]methylboronic acid PDB code: 6j8r(A).
		20. Ligand: BY0 × 1 [(1s)-2-(1-Benzofuran-3-Yl)-1-[[(2s)-2-Methyl-3- Sulfanyl-Propanoyl]amino]ethyl]boronic acid PDB code: 6jn6(A).
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Cluster 2 contains 3 ligand types

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Ligand		Description
_Zn		1. Metal: _ZN × 21 PDB codes: 1ko2(A), 4bz3(A), 4c1d(A), 4c1e(A), 4nq2(A), 5fqc(A), 5k48(A), 5mxr(A), 5yd7(A), 6dd1(A), 6hf5(A), 6kxo(A), 6kzn(A), 6o5t(A), 6rpn(A), 6sp7(A), 6tgi(A), 6zgm(A), 6zyo(A), 7a5z(A), 7a60(A).
		2. Ligand: ACT × 15 Acetate ion PDB codes: 1ko2(A), 4nq2(A), 5mxr(A), 6dd1(A), 6hf5(A), 6o5t(A), 6sp7(A), 6zgm(A),
		3. Ligand: JTY × 1 5-(Phenylsulfonylamino)-1,3-Thiazole-4-Carboxylic acid PDB code: 5mxr(A).

Cluster 3 contains 3 ligand types

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Ligand		Description
		1. Ligand: DMS × 2 dimethyl sulfoxide Dimethyl sulfoxide PDB codes: 4pvo(A), 5fqc(A).
		2. Ligand: GOL × 2 glycerin Glycerol PDB codes: 5lca(A), 6j8r(A).
		3. Ligand: ACT × 1 Acetate ion PDB code: 6kw1(A).

Cluster 4 contains 3 ligand types

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Ligand		Description
_Zn		1. Metal: _ZN × 12 PDB codes: 4pvo(A), 4pvt(A), 5lm6(B), 5mxq(A), 5n4s(A), 5n4t(A), 5y6e(A), 6dd0(A), 6jn6(A), 6o5t(A), 6v1p(A), 6zyn(A).
		2. Ligand: BEZ × 1 benzoic acid Benzoic acid PDB code: 5n4t(A).
		3. Ligand: ACT × 7 Acetate ion PDB codes: 5mxq(A), 6dd0(A), 6o5t(A), 6v1p(A),

Cluster 5 contains 2 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 6j8r(A).
		2. Ligand: PO4 × 1 Phosphate ion PDB code: 5nhz(A).

Cluster 6 contains 1 ligand type

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Ligand		Description
		1. Ligand: GOL × 2 glycerin Glycerol PDB codes: 4ua4(A), 5lca(A).