Ligand clusters for UniProt code P00811

Ligand clusters for P00811: Beta-lactamase from Escherichia coli (strain K12)

		Top 6 (of 30) ligand clusters Cluster 1. 88 ligand types 127 ligands Cluster 2. 14 ligand types 16 ligands Cluster 3. 11 ligand types 33 ligands Cluster 4. 6 ligand types 7 ligands Cluster 5. 5 ligand types 9 ligands Cluster 6. 5 ligand types 8 ligands
Representative protein: 6whfA

Structures

PDB		Schematic diagram
6whfA
1ke3A
4kg5B
3bm6A
1mxoA
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Cluster 1 contains 88 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: GOL × 3 glycerin Glycerol PDB codes: 6x9y(A),
		2. Ligand: CIT × 2 citric acid Citric acid PDB codes: 5joc(A),
		3. Ligand: DMS × 2 dimethyl sulfoxide Dimethyl sulfoxide PDB codes: 2r9x(A), 3gsg(A).
		4. Ligand: 9EP × 1 cefalotin (2r)-5-[(Acetyloxy)methyl]-2-{(1r)-2-Oxo-1-[(Thiophen- 2-Ylacetyl)amino]ethyl}-3,6-Dihydro-2h-1,3- Thiazine-4- Carboxylic acid PDB code: 6whf(A).
		5. Ligand: NXL × 1 avibactam (2s,5r)-1-Formyl-5-[(Sulfooxy)amino]piperidine-2- Carboxamide PDB code: 6tbw(A).
		6. Ligand: CLS × 1 Cephalothin PDB code: 1kvl(A).
		7. Ligand: IM2 × 1 (5r)-5-[(1s,2r)-1-Formyl-2-Hydroxypropyl]-3-[(2-{[(E)- Iminomethyl]amino}ethyl)sulfanyl]-4,5- Dihydro-1h- Pyrrole-2-Carboxylic acid PDB code: 1ll5(A).
		8. Ligand: LOR × 1 Loracabef (open form) PDB code: 1fcn(A).
		9. Ligand: MOX × 2 (2r)-2-[(1r)-1-{[(2s)-2-Carboxy-2-(4-Hydroxyphenyl) acetyl]amino}-1-Methoxy-2-Oxoethyl]-5- Methylidene-5,6- Dihydro-2h-1,3-Oxazine-4-Carboxylic acid PDB codes: 1fco(A), 1i5q(A).
		10. Ligand: CAZ × 1 Acylated ceftazidime PDB code: 1iel(A).
		11. Ligand: MXG × 1 2-(1-{2-[4-(2-Acetylamino-Propionylamino)-4-Carboxy- Butyrylamino]-6-Amino-Hexanoylamino}-2-Oxo- Ethyl)-5- Methylene-5,6-Dihydro-2h-[1,3]thiazine-4-Carboxylic acid PDB code: 1o07(A).
		12. Ligand: CTB × 1 N-2-Thiophen-2-Yl-Acetamide boronic acid PDB code: 1fsw(A).
		13. Ligand: SM3 × 3 (1r)-1-(2-Thienylacetylamino)-1-Phenylmethylboronic acid PDB codes: 1my8(A), 1pi4(A), 2ffy(A).
		14. Ligand: SM2 × 2 (1r)-1-(2-Thienylacetylamino)-1-(3-Carboxyphenyl) methylboronic acid PDB codes: 1mxo(A), 1pi5(A).
		15. Ligand: F12 × 1 2-(Acetylamino)thiophene-3-Carboxylic acid PDB code: 2hdu(A).
		16. Ligand: VA1 × 1 {5-[(Diformylamino)methyl]-1-Benzothien-2-Yl}boronic acid PDB code: 2i72(A).
		17. Ligand: PO4 × 6 Phosphate ion PDB codes: 1ke4(A), 1kvl(A), 1l0f(A), 1l0g(A), 2hdr(A), 2hds(A).
		18. Ligand: C21 × 2 Thiophene-2-Carboxylic acid PDB codes: 2hdq(A),
		19. Ligand: CB4 × 1 Pinacol[[2-Amino-Alpha-(1-Carboxy-1- Methylethoxyimino)-4- Thiazoleacetyl]amino]methaneboronate PDB code: 1iem(A).
		20. Ligand: 4A3 × 1 4-Amino-3-Hydroxybenzoic acid PDB code: 2hdr(A).
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Cluster 2 contains 14 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 6yeo(A).
		2. Ligand: F12 × 1 2-(Acetylamino)thiophene-3-Carboxylic acid PDB code: 2hdu(A).
		3. Ligand: PO4 × 1 Phosphate ion PDB code: 1ga9(A).
		4. Ligand: STC × 1 3-[(4-Chloroanilino)sulfonyl]thiophene-2-Carboxylic acid PDB code: 1l2s(A).
		5. Ligand: PO4 × 2 Phosphate ion PDB codes: 2r9w(A), 2r9x(A).
		6. Ligand: NZ9 × 2 3-(Cyclopropylsulfamoyl)thiophene-2-Carboxylic acid PDB codes: 4kza(A),
		7. Ligand: 0NB × 1 [({[3-Chloro-4-(1h-Tetrazol-5-Yl) phenyl]sulfonyl}amino)methyl]boronic acid PDB code: 4e3l(A).
		8. Ligand: 0ND × 1 [({[2-Chloro-4-(1h-Tetrazol-5-Yl) phenyl]sulfonyl}amino)methyl]boronic acid PDB code: 4e3m(A).
		9. Ligand: 1U6 × 1 1,3-Diethyl-2-Thioxodihydropyrimidine-4,6(1h,5h)-Dione PDB code: 4kz8(A).
		10. Ligand: EDO × 1 1,2-Ethanediol PDB code: 6xg1(A).
		11. Ligand: EPE × 1 4-(2-Hydroxyethyl)-1-Piperazine ethanesulfonic acid PDB code: 6yeo(A).
		12. Ligand: NL9 × 1 [1-(3-Chlorophenyl)-1h-Pyrazol-4-Yl]boronic acid PDB code: 4lv1(A).
		13. Ligand: NZ3 × 1 N-(Methylsulfonyl)-N-Phenyl-D-Alanine PDB code: 4kzb(A).
		14. Ligand: PEG × 1 Di(hydroxyethyl)ether PDB code: 6t35(A).

Cluster 3 contains 11 ligand types

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Ligand		Description
__K		1. Metal: __K × 4 PDB codes: 1o07(A), 1pi4(A), 1pi5(A), 2ffy(A).
		2. Ligand: DMS × 2 dimethyl sulfoxide Dimethyl sulfoxide PDB codes: 2pu4(A), 3gqz(A).
		3. Ligand: KCP × 1 2-[Carboxy-(2-Thiophen-2-Yl-Acetylamino)-Methyl]-5- Methyl-3,6-Dihydro-2h-[1,3]thiazine-4- Carboxylic acid PDB code: 1kvl(A).
		4. Ligand: 4A3 × 1 4-Amino-3-Hydroxybenzoic acid PDB code: 2hdr(A).
		5. Ligand: PO4 × 10 Phosphate ion PDB codes: 2r9x(A), 3grj(A), 3gsg(A), 3gvb(A), 4e3l(A), 4kz4(A), 4kz5(A), 4kz6(A), 4lv1(A), 4lv2(A).
		6. Ligand: PEG × 6 Di(hydroxyethyl)ether PDB codes: 3gv9(A), 6t35(A), 6t5y(A), 6tpm(A), 6yen(A), 6ypd(A).
		7. Ligand: SO4 × 3 Sulfate ion PDB codes: 3ixd(A), 6t35(A), 6x9y(A).
		8. Ligand: EDO × 2 1,2-Ethanediol PDB codes: 6t3d(A), 6whf(A).
		9. Ligand: PGE × 2 Triethylene glycol PDB codes: 6t7l(A), 6tbw(A).
		10. Ligand: GLC-FRU × 1 GLC=Alpha-D-Glucopyranose, FRU=Beta-D-Fructofuranose. PDB code: 3iwo(A).
		11. Ligand: GV9 × 1 3-(Acetylamino)thiophene-2-Carboxylic acid PDB code: 3gv9(A).

Cluster 4 contains 6 ligand types

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Ligand		Description
		1. Ligand: DMS × 1 dimethyl sulfoxide Dimethyl sulfoxide PDB code: 3gsg(A).
		2. Ligand: C21 × 1 Thiophene-2-Carboxylic acid PDB code: 2hdq(A).
		3. Ligand: 4A3 × 1 4-Amino-3-Hydroxybenzoic acid PDB code: 2hdr(A).
		4. Ligand: PO4 × 2 Phosphate ion PDB codes: 2r9w(A), 2r9x(A).
		5. Ligand: NZ2 × 1 N-(Methylsulfonyl)-N-Phenyl-L-Alanine PDB code: 4kzb(A).
		6. Ligand: NZ3 × 1 N-(Methylsulfonyl)-N-Phenyl-D-Alanine PDB code: 4kzb(A).

Cluster 5 contains 5 ligand types

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Ligand		Description
		1. Ligand: C21 × 1 Thiophene-2-Carboxylic acid PDB code: 2hdq(A).
		2. Ligand: 4A3 × 1 4-Amino-3-Hydroxybenzoic acid PDB code: 2hdr(A).
		3. Ligand: PO4 × 5 Phosphate ion PDB codes: 2r9w(A), 2r9x(A), 3gsg(A), 4e3i(A), 4e3l(A).
		4. Ligand: K9K × 1 (10ar)-2-(((1r,4r)-4-((2-Aminoethyl)amino)cyclohexyl) methyl)-6-Carboxy-4-Hydroxy-4,10a-Dihydro- 10h-Benzo[5, 6][1,2]oxaborinino[2,3-B][1,4,2]oxazaborol-4-Uide PDB code: 6yen(A).
		5. Ligand: PEG × 1 Di(hydroxyethyl)ether PDB code: 3grj(A).

Cluster 6 contains 5 ligand types

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Ligand		Description
		1. Ligand: DMS × 1 dimethyl sulfoxide Dimethyl sulfoxide PDB code: 3gvb(A).
		2. Ligand: F12 × 1 2-(Acetylamino)thiophene-3-Carboxylic acid PDB code: 2hdu(A).
		3. Ligand: C21 × 1 Thiophene-2-Carboxylic acid PDB code: 2hdq(A).
		4. Ligand: PO4 × 4 Phosphate ion PDB codes: 4e3l(A), 4e3n(A), 4e3o(A), 4kz6(A).
		5. Ligand: NZ9 × 1 3-(Cyclopropylsulfamoyl)thiophene-2-Carboxylic acid PDB code: 4kza(A).