Ligand clusters for UniProt code A0R2B1

Ligand clusters for A0R2B1: Multifunctional 2-oxoglutarate metabolism enzyme OS=Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155) OX=246196 GN=kgd PE=1 SV=1

		Top 6 (of 10) ligand clusters Cluster 1. 10 ligand types 43 ligands Cluster 2. 9 ligand types 19 ligands Cluster 3. 2 ligand types 3 ligands Cluster 4. 2 ligand types 2 ligands Cluster 5. 1 ligand type 2 ligands Cluster 6. 1 ligand type 2 ligands
Representative protein: 2xt6A

Structures

PDB		Schematic diagram
2xt6A
3zhsA
3zhqA
3zhvA
2xt6B
		more ...

Cluster 1 contains 10 ligand types

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Ligand		Description
_Mg		1. Metal: _MG × 21 PDB codes: 2xt6(A), 2xt9(A), 2xta(A), 2y0p(A), 2yic(A), 2yid(A), 3zhq(A), 3zhr(A), 3zhs(A), 3zht(A), 3zhu(A), 3zhv(A), 6i2q(A), 6i2r(A), 6i2s(A), 6r29(A), 6r2a(A), 6r2b(A), 6r2c(A), 6r2d(A).
		2. Ligand: TPP × 10 Thiamine diphosphate PDB codes: 2xt6(A), 2xt9(A), 2xta(A), 2yic(A), 3zhq(A), 3zhr(A), 6i2q(A), 6i2r(A), 6r2c(A).
		3. Ligand: QSP × 2 (4~{s})-4-[(2~{r})-3-[(4-Azanyl-2-Methyl-Pyrimidin-5- Yl)methyl]-4-Methyl-5-[2- [Oxidanyl(phosphonooxy) phosphoryl]oxyethyl]-2~{h}-1,3-Thiazol-2-Yl]-4- Oxidanyl-4-Phosphono- Butanoic acid PDB codes: 6r29(A), 6r2b(A).
		4. Ligand: TD6 × 2 (4s)-4-{3-[(4-Amino-2-Methylpyrimidin-5-Yl) methyl]-5-(2-{[(S)- Hydroxy(phosphonooxy) phosphoryl]oxy}ethyl)-4-Methyl-1,3lambda~5~-Thiazol- 2-Yl}-4- Hydroxybutanoic acid PDB codes: 3zhs(A), 6i2s(A).
		5. Ligand: TD7 × 2 (4e)-4-{3-[(4-Amino-2-Methylpyrimidin-5-Yl) methyl]-5-(2-{[(S)- Hydroxy(phosphonooxy) phosphoryl]oxy}ethyl)-4-Methyl-1,3-Thiazol-2(3h)- Ylidene}-4- Hydroxybutanoic acid PDB codes: 2y0p(A), 2yid(A).
		6. Ligand: ZP1 × 2 (4~{s})-4-[(2~{r})-3-[(4-Azanyl-2-Methyl-Pyrimidin-5- Yl)methyl]-4-Methyl-5-[2- [Oxidanyl(phosphonooxy) phosphoryl]oxyethyl]-2~{h}-1,3-Thiazol-2-Yl]-4- [Ethoxy(oxidanyl)phosphoryl]-4-Oxidanyl-Butanoic acid PDB codes: 6r2a(A), 6r2d(A).
		7. Ligand: JQ5 × 1 4-[Ethoxy(oxidanyl)phosphoryl]-4-Oxidanylidene-Butanoic acid PDB code: 6r2c(A).
		8. Ligand: TD8 × 1 (5r)-5-{3-[(4-Amino-2-Methylpyrimidin-5-Yl) methyl]-4-Methyl-5-(2- {[(Phosphonatooxy) phosphinato]oxy}ethyl)-1,3-Thiazol-3-Ium-2-Yl}-5- Hydroxypentanoate PDB code: 3zhu(A).
		9. Ligand: TD9 × 1 (5s)-5-{3-[(4-Amino-2-Methylpyrimidin-5-Yl) methyl]-4-Methyl-5-(2- {[(Phosphonatooxy) phosphinato]oxy}ethyl)-1,3-Thiazol-3-Ium-2-Yl}-5- Hydroxypentanoate PDB code: 3zht(A).
		10. Ligand: TDW × 1 2-[3-[(4-Azanyl-2-Methyl-Pyrimidin-5-Yl) methyl]-4-Methyl-2-[(1s)-1-Oxidanylethyl]-1,3- Thiazol-3- Ium-5-Yl]ethyl phosphono hydrogen phosphate PDB code: 3zhv(A).

Cluster 2 contains 9 ligand types

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Ligand		Description
		1. Ligand: TPP × 8 Thiamine diphosphate PDB codes: 2xt6(A), 2xta(A), 2yic(A), 3zhq(A), 3zhr(A), 6i2r(A), 6r2c(A).
		2. Ligand: QSP × 2 (4~{s})-4-[(2~{r})-3-[(4-Azanyl-2-Methyl-Pyrimidin-5- Yl)methyl]-4-Methyl-5-[2- [Oxidanyl(phosphonooxy) phosphoryl]oxyethyl]-2~{h}-1,3-Thiazol-2-Yl]-4- Oxidanyl-4-Phosphono- Butanoic acid PDB codes: 6r29(A), 6r2b(A).
		3. Ligand: TD7 × 2 (4e)-4-{3-[(4-Amino-2-Methylpyrimidin-5-Yl) methyl]-5-(2-{[(S)- Hydroxy(phosphonooxy) phosphoryl]oxy}ethyl)-4-Methyl-1,3-Thiazol-2(3h)- Ylidene}-4- Hydroxybutanoic acid PDB codes: 2y0p(A), 2yid(A).
		4. Ligand: ZP1 × 2 (4~{s})-4-[(2~{r})-3-[(4-Azanyl-2-Methyl-Pyrimidin-5- Yl)methyl]-4-Methyl-5-[2- [Oxidanyl(phosphonooxy) phosphoryl]oxyethyl]-2~{h}-1,3-Thiazol-2-Yl]-4- [Ethoxy(oxidanyl)phosphoryl]-4-Oxidanyl-Butanoic acid PDB codes: 6r2a(A), 6r2d(A).
		5. Ligand: JQ5 × 1 4-[Ethoxy(oxidanyl)phosphoryl]-4-Oxidanylidene-Butanoic acid PDB code: 6r2c(A).
		6. Ligand: TD6 × 1 (4s)-4-{3-[(4-Amino-2-Methylpyrimidin-5-Yl) methyl]-5-(2-{[(S)- Hydroxy(phosphonooxy) phosphoryl]oxy}ethyl)-4-Methyl-1,3lambda~5~-Thiazol- 2-Yl}-4- Hydroxybutanoic acid PDB code: 3zhs(A).
		7. Ligand: TD8 × 1 (5r)-5-{3-[(4-Amino-2-Methylpyrimidin-5-Yl) methyl]-4-Methyl-5-(2- {[(Phosphonatooxy) phosphinato]oxy}ethyl)-1,3-Thiazol-3-Ium-2-Yl}-5- Hydroxypentanoate PDB code: 3zhu(A).
		8. Ligand: TD9 × 1 (5s)-5-{3-[(4-Amino-2-Methylpyrimidin-5-Yl) methyl]-4-Methyl-5-(2- {[(Phosphonatooxy) phosphinato]oxy}ethyl)-1,3-Thiazol-3-Ium-2-Yl}-5- Hydroxypentanoate PDB code: 3zht(A).
		9. Ligand: TDW × 1 2-[3-[(4-Azanyl-2-Methyl-Pyrimidin-5-Yl) methyl]-4-Methyl-2-[(1s)-1-Oxidanylethyl]-1,3- Thiazol-3- Ium-5-Yl]ethyl phosphono hydrogen phosphate PDB code: 3zhv(A).

Cluster 3 contains 2 ligand types

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Ligand		Description
		1. Ligand: ACO × 2 Acetyl coenzyme A PDB codes: 2xta(A), 2y0p(A).
		2. Ligand: MPD × 1 (4s)-2-Methyl-2,4-Pentanediol PDB code: 3zhr(A).

Cluster 4 contains 2 ligand types

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Ligand		Description
		1. Ligand: MPD × 1 (4s)-2-Methyl-2,4-Pentanediol PDB code: 6r29(A).
		2. Ligand: PO4 × 1 Phosphate ion PDB code: 6i2s(A).

Cluster 5 contains 1 ligand type

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Ligand		Description
		1. Ligand: MPD × 2 (4s)-2-Methyl-2,4-Pentanediol PDB codes: 6r29(A), 6r2a(A).

Cluster 6 contains 1 ligand type

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Ligand		Description
		1. Ligand: MPD × 2 (4s)-2-Methyl-2,4-Pentanediol PDB codes: 6r29(A), 6r2a(A).