Ligand clusters for UniProt code Q9F663

Ligand clusters for Q9F663: Carbapenem-hydrolyzing beta-lactamase KPC from Klebsiella pneumoniae

		Top 6 (of 22) ligand clusters Cluster 1. 42 ligand types 77 ligands Cluster 2. 5 ligand types 14 ligands Cluster 3. 4 ligand types 5 ligands Cluster 4. 6 ligand types 37 ligands Cluster 5. 3 ligand types 6 ligands Cluster 6. 3 ligand types 3 ligands
Representative protein: 5ul8A

Structures

PDB		Schematic diagram
5ul8A
6td1A
6v7iA
6td0A
6qwaA
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Cluster 1 contains 42 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: ACY × 3 acetic acid Acetic acid PDB codes: 6j8q(A), 6jn3(A), 6jn4(A).
		2. Ligand: 4D6 × 2 vaborbactam Vaborbactam PDB codes: 6td0(A), 6v7i(A).
		3. Ligand: 8YF × 2 imipenem (2r)-2-[(2s,3r)-1,3-Bis(oxidanyl)-1-Oxidanylidene- Butan-2-Yl]-4-(2-Methanimidamidoethylsulfanyl)- 2,3- Dihydro-1h-Pyrrole -5-Carboxylic acid PDB codes: 6xj8(A), 7lnl(A).
		4. Ligand: CIT × 2 citric acid Citric acid PDB codes: 3rxw(A), 6b1j(A).
		5. Ligand: SO4 × 19 Sulfate ion PDB codes: 5eec(A), 5ul8(A), 6b1w(A), 6b1y(A), 6qw9(A), 6qwa(A), 6qwb(A), 6qwc(A), 6qwd(A), 6qwe(A), 6td0(A), 6v7i(A), 6xd5(A), 6z21(A), 7a61(A).
		6. Ligand: MK7 × 4 (2s,5r)-1-Formyl-N-(Piperidin-4-Yl)-5-[(Sulfooxy) amino]piperidine-2-Carboxamide PDB codes: 6qw9(A), 6qwa(A), 6qwb(A), 6qwc(A).
		7. Ligand: 1CE × 3 3-(1h-Tetrazol-5-Ylmethyl)-5,6,7,8- Tetrahydro[1]benzothieno[2,3-D]pyrimidin-4(3h)-One PDB codes: 6mnp(A),
		8. Ligand: J84 × 3 1-(2,4-Dichlorophenyl)-4-(1h-Tetrazol-5-Yl)-1h-Pyrazol- 5-Amine PDB codes: 6m7i(A),
		9. Ligand: JJT × 3 (2~{s})-5-Azanylidene-2-(Piperidin-4-Ylcarbamoyl) piperidine-1-Carboxylic acid PDB codes: 6qw9(A), 6qwa(A), 6qwb(A).
		10. Ligand: C8V × 2 (2s,5r)-1-Formyl-N'-[(3r)-Piperidine-3-Carbonyl]-5- [(Sulfooxy)amino]piperidine-2-Carbohydrazide PDB codes: 6b1j(A), 6b1w(A).
		11. Ligand: C8Y × 2 (2s,5r)-1-Formyl-5-[(Sulfooxy)amino]piperidine-2- Carbonitrile PDB codes: 6b1f(A), 6b1h(A).
		12. Ligand: CE4 × 2 (2r)-2-[(R)-{[(2z)-2-(2-Amino-1,3-Thiazol-4-Yl)-2- (Methoxyimino)acetyl]amino}(carboxy)methyl]-5- Methylidene-5,6-Dihydro-2h-1,3-Thiazine-4-Carboxylic acid PDB codes: 5uj3(A),
		13. Ligand: 8YL × 1 (2s,3r)-2-[(2s,3r)-1,3-Bis(oxidanyl)-1-Oxidanylidene- Butan-2-Yl]-4-[(3s,5s)-5- (Dimethylcarbamoyl) pyrrolidin-3-Yl]sulfan yl-3-Methyl-2,3-Dihydro-1h- Pyrrole-5-Carboxylic acid PDB code: 7llb(A).
		14. Ligand: ACT × 1 Acetate ion PDB code: 6b1h(A).
		15. Ligand: BCN × 1 Bicine PDB code: 2ov5(A).
		16. Ligand: BHU × 1 [[(2s)-2-Methyl-3-Sulfanyl- Propanoyl]amino]methylboronic acid PDB code: 6j8q(A).
		17. Ligand: BX6 × 1 [(1r)-1-[[(2s)-2-Methyl-3-Sulfanyl-Propanoyl]amino]-2- Phenyl-Ethyl]boronic acid PDB code: 6jn3(A).
		18. Ligand: BX9 × 1 [(R)-(4-Fluorophenyl)-[[(2s)-2-Methyl-3-Sulfanyl- Propanoyl]amino]methyl]boronic acid PDB code: 6jn4(A).
		19. Ligand: BXU × 1 [(S)-(4-Fluorophenyl)-[[(2s)-2-Methyl-3-Sulfanyl- Propanoyl]amino]methyl]boronic acid PDB code: 6jn5(A).
		20. Ligand: C9D × 1 (2s,5r)-1-Formyl-N'-[(3r)-Pyrrolidine-3-Carbonyl]-5- [(Sulfooxy)amino]piperidine-2-Carbohydrazide PDB code: 6b1x(A).
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Cluster 2 contains 5 ligand types

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Ligand		Description
		1. Ligand: CIT × 3 citric acid Citric acid PDB codes: 6b1f(A), 6b1j(A), 6b1x(A).
		2. Ligand: PEG × 6 Di(hydroxyethyl)ether PDB codes: 6j8q(A), 6jn3(A), 6jn4(A),
		3. Ligand: SO4 × 3 Sulfate ion PDB codes: 6b1h(A), 6b1w(A), 6b1y(A).
		4. Ligand: GTV × 1 [(5,7-Dimethyl-2-Oxo-2h-1-Benzopyran-4-Yl) methyl]phosphonic acid PDB code: 6d18(A).
		5. Ligand: YKG × 1 [(5-Bromo-7-Methyl-2-Oxo-2h-1-Benzopyran-4-Yl) methyl]phosphonic acid PDB code: 6d19(A).

Cluster 3 contains 4 ligand types

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Ligand		Description
		1. Ligand: EDO × 2 1,2-Ethanediol PDB codes: 6b1j(A), 6b1x(A).
		2. Ligand: GTV × 1 [(5,7-Dimethyl-2-Oxo-2h-1-Benzopyran-4-Yl) methyl]phosphonic acid PDB code: 6d18(A).
		3. Ligand: TWB × 1 [(6,7-Dimethyl-2-Oxo-2h-1-Benzopyran-4-Yl) methyl]phosphonic acid PDB code: 6d15(A).
		4. Ligand: YKG × 1 [(5-Bromo-7-Methyl-2-Oxo-2h-1-Benzopyran-4-Yl) methyl]phosphonic acid PDB code: 6d19(A).

Cluster 4 contains 6 ligand types

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Ligand		Description
		1. Ligand: GOL × 26 glycerin Glycerol PDB codes: 5uj3(A), 5uj4(A), 5ul8(A), 6d15(A), 6d16(A), 6d17(A), 6d18(A), 6d19(A), 6m7i(A), 6mll(A), 6mnp(A), 6qw9(A), 6qwa(A), 6qwb(A), 6qwc(A), 6qwd(A), 6qwe(A), 6td0(A), 6td1(A), 6v1j(A), 6v7i(A), 6xd5(A), 6xd7(A), 6z21(A), 6z23(A), 7a61(A).
		2. Ligand: CIT × 1 citric acid Citric acid PDB code: 4zbe(A).
		3. Ligand: SO4 × 6 Sulfate ion PDB codes: 6qw9(A), 6qwd(A), 6v1j(A), 6v7i(A), 6xd5(A), 6z21(A).
		4. Ligand: EDO × 2 1,2-Ethanediol PDB codes: 6b1j(A), 6b1x(A).
		5. Ligand: J84 × 1 1-(2,4-Dichlorophenyl)-4-(1h-Tetrazol-5-Yl)-1h-Pyrazol- 5-Amine PDB code: 6m7i(A).
		6. Ligand: PEG × 1 Di(hydroxyethyl)ether PDB code: 6j8q(A).

Cluster 5 contains 3 ligand types

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Ligand		Description
		1. Ligand: SO4 × 3 Sulfate ion PDB codes: 6b1h(A), 6b1w(A), 6b1y(A).
		2. Ligand: EDO × 2 1,2-Ethanediol PDB codes: 6b1j(A), 6b1x(A).
		3. Ligand: O5E × 1 (2r)-2-Phenyl-2-(Phenylamino)-N-(1h-Tetrazol-5-Yl) acetamide PDB code: 6mey(A).

Cluster 6 contains 3 ligand types

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Ligand		Description
		1. Ligand: EDO × 1 1,2-Ethanediol PDB code: 6b1j(A).
		2. Ligand: O5E × 1 (2r)-2-Phenyl-2-(Phenylamino)-N-(1h-Tetrazol-5-Yl) acetamide PDB code: 6mey(A).
		3. Ligand: SO4 × 1 Sulfate ion PDB code: 6qwc(A).