Ligand clusters for UniProt code Q2FIA5

Ligand clusters for Q2FIA5: Coenzyme A disulfide reductase from Staphylococcus aureus (strain USA300)

		3 ligand clusters Cluster 1. 6 ligand types 15 ligands Cluster 2. 6 ligand types 14 ligands Cluster 3. 1 ligand type 4 ligands
Representative protein: 4em3A

Structures

PDB		Schematic diagram
4em3A
4eqsA
4eqrA
4em4A
4emwA
		more ...

Cluster 1 contains 6 ligand types

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Ligand		Description
		1. Ligand: FAD × 7 flavin adenine dinucleotide Flavin-Adenine dinucleotide PDB codes: 4em3(A), 4em4(A), 4emw(A), 4eqr(A), 4eqs(A), 4eqw(A), 4eqx(A).
		2. Ligand: COA × 3 Coenzyme a PDB codes: 4eqr(A), 4eqs(A), 4eqw(A).
_Cl		3. Metal: _CL × 2 PDB codes: 4eqw(A), 4eqx(A).
		4. Ligand: CA6 × 1 [[(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-4-Oxidanyl-3- Phosphonooxy-Oxolan-2-Yl]methoxy-Oxidanyl- Phosphoryl] [(3r)-2,2-Dimethyl-4-[[3-(4-Methylsulfonylbutylamino)- 3-Oxidanylidene-Propyl]amino]- 3-Oxidanyl-4- Oxidanylidene-Butyl] hydrogen phosphate PDB code: 4em3(A).
		5. Ligand: CA8 × 1 [[(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-4-Oxidanyl-3- Phosphonooxy-Oxolan-2-Yl]methoxy-Oxidanyl- Phosphoryl] [(3r)-2,2-Dimethyl-3-Oxidanyl-4-Oxidanylidene-4-[[3- Oxidanylidene-3-[4- (Phenylsulfonyl) butylamino]propyl]amino]butyl] hydrogen phosphate PDB code: 4em4(A).
		6. Ligand: CAJ × 1 Ethyl 5-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-Aminopurin-9- Yl)-4-Oxidanyl-3-Phosphonooxy-Oxolan-2- Yl]methoxy- Oxidanyl-Phosphoryl]oxy-Oxidanyl-Phosphoryl]oxy-3,3- Dimethyl-2-Oxidanyl- Butanoyl]amino]propanoylamino]pentanoate PDB code: 4emw(A).

Cluster 2 contains 6 ligand types

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Ligand		Description
		1. Ligand: FAD × 7 flavin adenine dinucleotide Flavin-Adenine dinucleotide PDB codes: 4em3(A), 4em4(A), 4emw(A), 4eqr(A), 4eqs(A), 4eqw(A), 4eqx(A).
		2. Ligand: COA × 3 Coenzyme a PDB codes: 4eqr(A), 4eqs(A), 4eqw(A).
		3. Ligand: CA6 × 1 [[(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-4-Oxidanyl-3- Phosphonooxy-Oxolan-2-Yl]methoxy-Oxidanyl- Phosphoryl] [(3r)-2,2-Dimethyl-4-[[3-(4-Methylsulfonylbutylamino)- 3-Oxidanylidene-Propyl]amino]- 3-Oxidanyl-4- Oxidanylidene-Butyl] hydrogen phosphate PDB code: 4em3(A).
		4. Ligand: CA8 × 1 [[(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-4-Oxidanyl-3- Phosphonooxy-Oxolan-2-Yl]methoxy-Oxidanyl- Phosphoryl] [(3r)-2,2-Dimethyl-3-Oxidanyl-4-Oxidanylidene-4-[[3- Oxidanylidene-3-[4- (Phenylsulfonyl) butylamino]propyl]amino]butyl] hydrogen phosphate PDB code: 4em4(A).
		5. Ligand: CAJ × 1 Ethyl 5-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-Aminopurin-9- Yl)-4-Oxidanyl-3-Phosphonooxy-Oxolan-2- Yl]methoxy- Oxidanyl-Phosphoryl]oxy-Oxidanyl-Phosphoryl]oxy-3,3- Dimethyl-2-Oxidanyl- Butanoyl]amino]propanoylamino]pentanoate PDB code: 4emw(A).
_Cl		6. Metal: _CL × 1 PDB code: 4eqs(A).

Cluster 3 contains 1 ligand type

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Ligand		Description
_Cl		1. Metal: _CL × 4 PDB codes: 4eqr(A), 4eqs(A), 4eqw(A), 4eqx(A).