Ligand clusters for UniProt code P0AEG4

Ligand clusters for P0AEG4: Thiol:disulfide interchange protein DsbA from Escherichia coli (strain K12)

		6 ligand clusters Cluster 1. 22 ligand types 26 ligands Cluster 2. 4 ligand types 4 ligands Cluster 3. 1 ligand type 1 ligand Cluster 4. 1 ligand type 1 ligand Cluster 5. 1 ligand type 1 ligand Cluster 6. 1 ligand type 2 ligands
Representative protein: 2ndoA

Structures

PDB		Schematic diagram
2ndoA
6pvzA
6pg2A
6piqA
6pdhA
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Cluster 1 contains 22 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: O6Y × 2 2-Methyl-4-{4-[2-(Morpholin-4-Yl)-2- Oxoethyl]phenoxy}benzonitrile PDB codes: 6pbi(A), 6pg2(A).
		2. Ligand: O7P × 2 2-Methyl-4-{4-[2-(4-Methyl-3-Oxopiperazin-1-Yl)-2- Oxoethyl]phenoxy}benzonitrile PDB codes: 6pc9(A), 6pg1(A).
		3. Ligand: OAV × 2 2-[4-(4-Cyano-3-Methylphenoxy)phenyl]-N-Ethyl-N-[2-(1h- Pyrazol-1-Yl)ethyl]acetamide PDB codes: 6pdh(A), 6piq(A).
		4. Ligand: SFQ × 2 2-{[(4-Iodophenyl)sulfonyl]amino}benzoic acid PDB codes: 2ndo(A), 4zij(A).
		5. Ligand: 60L × 1 ~{N}-Methyl-1-(3-Thiophen-2-Ylphenyl)methanamine PDB code: 6br4(A).
		6. Ligand: 9AG × 1 N-Methyl-1-(4-Phenoxyphenyl)methanamine PDB code: 6bqx(A).
		7. Ligand: D12 × 1 Dodecane PDB code: 1ti1(A).
		8. Ligand: KFS × 1 [4-(4-Cyano-3-Methylphenoxy)phenyl]acetic acid PDB code: 6whd(A).
		9. Ligand: LD9 × 1 [6-(Phenylamino)-1-Benzofuran-3-Yl]acetic acid PDB code: 6pmf(A).
		10. Ligand: OAJ × 1 (3r)-4-{[4-(4-Cyano-3-Methylphenoxy) phenyl]acetyl}morpholine-3-Carboxylic acid PDB code: 6pd7(A).
		11. Ligand: OMJ × 1 (3s)-4-{[4-(4-Cyano-3-Methylphenoxy) phenyl]acetyl}morpholine-3-Carboxylic acid PDB code: 6pgj(A).
		12. Ligand: ONY × 1 2-[4-(4-Cyano-3-Methylphenoxy)phenyl]-N-Methyl-N-[2-(5- Methyl-1,2,4-Oxadiazol-3-Yl)ethyl]acetamide PDB code: 6pli(A).
		13. Ligand: OR4 × 1 [6-(Benzyloxy)-1-Benzofuran-3-Yl]acetic acid PDB code: 6pml(A).
		14. Ligand: OVG × 1 (6-Butoxy-1-Benzofuran-3-Yl)acetic acid PDB code: 6poh(A).
		15. Ligand: OVJ × 1 {6-[(4-Methoxyphenyl)amino]-1-Benzofuran-3-Yl}acetic acid PDB code: 6poq(A).
		16. Ligand: OVS × 1 (6-Phenoxy-1-Benzofuran-3-Yl)acetic acid PDB code: 6poi(A).
		17. Ligand: OZG × 1 [6-(3-Methoxyphenoxy)-1-Benzofuran-3-Yl]acetic acid PDB code: 6pvy(A).
		18. Ligand: OZM × 1 (6-Benzyl-1-Benzofuran-3-Yl)acetic acid PDB code: 6pvz(A).
		19. Ligand: PE5 × 1 3,6,9,12,15,18,21,24-Octaoxahexacosan-1-Ol PDB code: 1u3a(A).
		20. Ligand: PEG × 1 Di(hydroxyethyl)ether PDB code: 2b6m(A).
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Cluster 2 contains 4 ligand types

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Ligand		Description
		1. Ligand: KFS × 1 [4-(4-Cyano-3-Methylphenoxy)phenyl]acetic acid PDB code: 6whd(A).
		2. Ligand: OAJ × 1 (3r)-4-{[4-(4-Cyano-3-Methylphenoxy) phenyl]acetyl}morpholine-3-Carboxylic acid PDB code: 6pgj(A).
		3. Ligand: PEG × 1 Di(hydroxyethyl)ether PDB code: 2b6m(A).
		4. Ligand: PRO-PHE-ALA-THR-CYS-ASP-SER × 1 PDB code: 4tky(A).

Cluster 3 contains 1 ligand type

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Ligand		Description
		1. Ligand: PEG × 1 Di(hydroxyethyl)ether PDB code: 6pml(A).

Cluster 4 contains 1 ligand type

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Ligand		Description
		1. Ligand: PEG × 1 Di(hydroxyethyl)ether PDB code: 6pvy(A).

Cluster 5 contains 1 ligand type

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Ligand		Description
		1. Ligand: DMS × 1 dimethyl sulfoxide Dimethyl sulfoxide PDB code: 6pvy(A).

Cluster 6 contains 1 ligand type

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Ligand		Description
_Zn		1. Metal: _ZN × 2 PDB codes: 2hi7(A), 2zup(A).