Ligand clusters for UniProt code C7C422

Ligand clusters for C7C422: Metallo-beta-lactamase type 2 from Klebsiella pneumoniae

		Top 6 (of 31) ligand clusters Cluster 1. 67 ligand types 300 ligands Cluster 2. 4 ligand types 6 ligands Cluster 3. 3 ligand types 5 ligands Cluster 4. 4 ligand types 9 ligands Cluster 5. 3 ligand types 7 ligands Cluster 6. 4 ligand types 14 ligands
Representative protein: 6jkbA

Structures

PDB		Schematic diagram
6jkbA
6cacA
6rmfA
6lj8A
6lheA
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Cluster 1 contains 67 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
_Zn		1. Metal: _ZN × 152 PDB codes: 3q6x(A), 3sfp(A), 3spu(A), 3zr9(A), 4exs(B), 4exy(A), 4ey2(A), 4eyb(A), 4eyf(A), 4eyl(A), 4hl2(A), 4ram(A), 4rbs(A), 4rl0(A), 4rl2(A), 4rm5(A), 4u4l(A), 5a5z(A), 5jqj(A), 5k4k(A), 5k4m(A), 5k4n(A), 5n0h(A), 5n0i(A), 5nbk(A), 5o2e(A), 5o2f(A), 5wig(A), 5zgp(A), 5zgr(A), 5zio(A), 5zj1(A), 5zj2(A), 5zj7(A), 5zj8(A), 5zjc(A), 6c6i(A), 6cac(A), 6d1a(A), 6d1b(A), 6d1c(A), 6d1d(A), 6d1e(A), 6d1f(A), 6d1g(A), 6d1h(A), 6d1i(A), 6d1j(A), 6d1k(A), 6efj(A), 6ibs(A), 6ibv(A), 6jkb(A), 6lip(A), 6liz(A), 6lj0(A), 6lj1(A), 6lj4(A), 6lj5(A), 6lj6(A), 6lj7(A), 6lj8(A), 6mdu(A), 6mgy(A), 6mgz(A), 6ny7(A), 6o3r(A), 6q2y(A), 6q30(A), 6rmf(A), 6twt(A), 6v1m(A), 6zyp(A), 6zyq(A),
_Mg		2. Metal: _MG × 4 PDB codes: 5jqj(A), 5k4k(A), 5k4m(A), 5k4n(A).
		3. Ligand: 0RV × 3 meropenem (2s)-2-[(1s,2r)-1-Carboxy-2-Hydroxypropyl]-4-{[(3s,5s)- 5-(Dimethylcarbamoyl)pyrrolidin-3- Yl]sulfanyl}-3- Methyl-2h-Pyrrole-5-Carboxylic acid PDB codes: 4eyl(A), 4rbs(A),
		4. Ligand: 0RM × 2 meticillin (2r,4s)-2-{(R)-Carboxy[(2,6-Dimethoxybenzoyl) amino]methyl}-5,5-Dimethyl-1,3-Thiazolidine-4- Carboxylic acid PDB codes: 4ey2(A),
		5. Ligand: 0WO × 2 oxacillin (2r,4s)-2-[(R)-Carboxy{[(5-Methyl-3-Phenyl-1,2-Oxazol- 4-Yl)carbonyl]amino}methyl]-5,5-Dimethyl- 1,3- Thiazolidine-4-Carboxylic acid PDB codes: 4eyb(A),
		6. Ligand: X8Z × 2 captopril L-Captopril PDB codes: 4exs(B), 5zio(A).
_Mn		7. Metal: _MN × 2 PDB codes: 4h0d(A),
		8. Ligand: 9DC × 1 dimercaprol (2s)-2,3-Disulfanylpropan-1-Ol PDB code: 5zj8(A).
		9. Ligand: WJZ × 1 tiopronin Tiopronin PDB code: 5a5z(A).
		10. Ligand: ACT × 22 Acetate ion PDB codes: 6d1a(A), 6d1b(A), 6d1c(A), 6d1d(A), 6d1e(A), 6d1f(A), 6d1g(A), 6d1h(A), 6d1i(A), 6d1j(A), 6d1k(A),
_Cd		11. Metal: _CD × 19 PDB codes: 3srx(A), 3zr9(A), 4hky(A), 4hl1(A), 4raw(A), 6cac(A), 6ex7(A),
		12. Ligand: ZZ7 × 10 (2r,4s)-2-[(R)-{[(2r)-2-Amino-2- Phenylacetyl]amino}(carboxy)methyl]-5,5-Dimethyl-1,3- Thiazolidine-4-Carboxylic acid PDB codes: 3q6x(A), 4h0d(A), 4hl1(A), 4hl2(A), 4raw(A), 5o2f(A), 5zgp(A), 5zgr(A), 6jkb(A).
		13. Ligand: EDO × 7 1,2-Ethanediol PDB codes: 4exy(A), 5o2f(A), 5zj1(A), 5zj7(A), 5zj8(A), 5zjc(A), 6lj8(A).
		14. Ligand: SO4 × 5 Sulfate ion PDB codes: 3rkj(A), 3rkk(A), 6cac(A), 6rmf(A).
		15. Ligand: 3S0 × 4 (2r,5s)-5-[(Carbamoyloxy)methyl]-2-[(R)-Carboxy{[(2z)- 2-(Furan-2-Yl)-2- (Methoxyimino)acetyl]amino}methyl]-5, 6-Dihydro-2h-1,3-Thiazine-4-Carboxylic acid PDB codes: 4rl0(A), 5o2e(A),
_Ca		16. Metal: _CA × 4 PDB codes: 6ibs(A), 6ibv(A), 6q2y(A), 6q30(A).
		17. Ligand: SV7 × 3 Phenylphosphonic acid PDB codes: 5k4k(A), 5k4m(A), 5k4n(A).
		18. Ligand: 3S3 × 2 (1r)-2-({(R)-Carboxy[(2r,5s)-4-Carboxy-5-Methyl-5,6- Dihydro-2h-1,3-Thiazin-2-Yl]methyl}amino)-2- Oxo-1- Phenylethanaminium PDB codes: 4rl2(A),
		19. Ligand: FPM × 2 (5r,6s)-6-(1-Hydroxyethyl)-7-Oxo-3-[(2r)-Oxolan-2-Yl]- 4-Thia-1-Azabicyclo[3.2.0]hept-2-Ene-2- Carboxylic acid PDB codes: 4hky(A),
		20. Ligand: PNK × 2 (2r,4s)-2-{(R)-Carboxy[(phenylacetyl)amino]methyl}-5,5- Dimethyl-1,3-Thiazolidine-4-Carboxylic acid PDB codes: 4eyf(A),
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Cluster 2 contains 4 ligand types

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Ligand		Description
		1. Ligand: GOL × 3 glycerin Glycerol PDB codes: 3rkk(A), 4gyu(A), 5n0i(A).
		2. Ligand: P6G × 1 Hexaethylene glycol PDB code: 4gyu(A).
		3. Ligand: PG4 × 1 Tetraethylene glycol PDB code: 5nbk(A).
		4. Ligand: SO4 × 1 Sulfate ion PDB code: 5n0h(A).

Cluster 3 contains 3 ligand types

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Ligand		Description
		1. Ligand: CIT × 2 citric acid Citric acid PDB codes: 3sbl(A), 3sfp(A).
		2. Ligand: SV7 × 2 Phenylphosphonic acid PDB codes: 5k4k(A), 5k4m(A).
		3. Ligand: 6QV × 1 (4-Nitrophenoxy)-Phenyl-Phosphinic acid PDB code: 5k4n(A).

Cluster 4 contains 4 ligand types

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Ligand		Description
		1. Ligand: SO4 × 5 Sulfate ion PDB codes: 6cac(A), 6lhe(A), 6rmf(A), 6zyp(A), 6zyq(A).
_Ni		2. Metal: _NI × 2 PDB codes: 3zr9(A), 6cac(A).
		3. Ligand: EDO × 1 1,2-Ethanediol PDB code: 5o2f(A).
		4. Ligand: P6G × 1 Hexaethylene glycol PDB code: 5nbk(A).

Cluster 5 contains 3 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 4h0d(A).
		2. Ligand: EDO × 3 1,2-Ethanediol PDB codes: 5zj1(A), 5zj7(A), 5zj8(A).
		3. Ligand: NPO × 3 P-Nitrophenol PDB codes: 5k4k(A), 5k4m(A).

Cluster 6 contains 4 ligand types

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Ligand		Description
		1. Ligand: GOL × 5 glycerin Glycerol PDB codes: 3q6x(A), 3srx(A), 4gyu(A), 5n0h(A), 5zgp(A).
		2. Ligand: EDO × 5 1,2-Ethanediol PDB codes: 4gyq(A), 4raw(A), 5zj1(A), 5zj7(A), 5zj8(A).
_Cl		3. Metal: _CL × 3 PDB codes: 4hky(A), 6ex7(A).
		4. Ligand: SO4 × 1 Sulfate ion PDB code: 6cac(A).