Ligand clusters for UniProt code P31224

Ligand clusters for P31224: Multidrug efflux pump subunit AcrB from Escherichia coli (strain K12)

		Top 6 (of 41) ligand clusters Cluster 1. 21 ligand types 178 ligands Cluster 2. 15 ligand types 37 ligands Cluster 3. 5 ligand types 23 ligands Cluster 4. 3 ligand types 4 ligands Cluster 5. 2 ligand types 4 ligands Cluster 6. 5 ligand types 8 ligands
Representative protein: 3d9bA

Structures

PDB		Schematic diagram
3d9bA
6zofA
6zo8A
6zobA
6q4oA
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Cluster 1 contains 21 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: FUA × 3 fusidic acid Fusidic acid PDB codes: 5jmn(A), 6q4n(A), 6zod(A).
		2. Ligand: AIC × 2 ampicillin (2s,5r,6r)-6-{[(2r)-2-Amino-2-Phenylethanoyl]amino}-3, 3-Dimethyl-7-Oxo-4-Thia-1- Azabicyclo[3.2.0]heptane-2- Carboxylic acid PDB codes: 2rdd(A),
		3. Ligand: CPF × 1 ciprofloxacin 1-Cyclopropyl-6-Fluoro-4-Oxo-7-Piperazin-1-Yl-1,4- Dihydroquinoline-3-Carboxylic acid PDB code: 1t9u(A).
		4. Ligand: DEQ × 1 dequalinium Dequalinium PDB code: 1oyd(A).
		5. Ligand: GOL × 1 glycerin Glycerol PDB code: 6zoa(A).
		6. Ligand: ZLD × 1 linezolid N-{[(5s)-3-(3-Fluoro-4-Morpholin-4-Ylphenyl)-2-Oxo-1,3- Oxazolidin-5-Yl]methyl}acetamide PDB code: 4k7q(A).
		7. Ligand: LMT × 71 Dodecyl-Beta-D-Maltoside PDB codes: 2j8s(A), 4c48(A), 4dx5(A), 4dx6(A), 4dx7(A), 4u8v(A), 4u8y(A), 4u95(A), 4u96(A), 5jmn(A), 6q4n(A), 6q4o(A), 6q4p(A), 6zo5(A), 6zo6(A), 6zo7(A), 6zo8(A), 6zo9(A), 6zoa(A), 6zob(A), 6zoc(A), 6zod(A), 6zoe(A), 6zof(A), 6zog(A), 6zoh(A),
		8. Ligand: PTY × 30 Phosphatidylethanolamine PDB codes: 6baj(B), 6csx(A), 6zo8(A), 6zo9(A).
		9. Ligand: D12 × 22 Dodecane PDB codes: 4dx5(A), 4dx7(A), 5jmn(A), 6baj(B), 6csx(B), 6q4p(A), 6zo5(A), 6zo6(A), 6zo7(A), 6zo8(A), 6zo9(A), 6zoc(A), 6zog(A), 6zoh(A),
		10. Ligand: D10 × 14 Decane PDB codes: 4dx5(A), 4dx7(A), 5jmn(A), 6q4o(A), 6zo5(A), 6zo7(A), 6zo8(A), 6zoa(A), 6zod(A), 6zog(A).
		11. Ligand: DDQ × 10 Decylamine-N,N-Dimethyl-N-Oxide PDB codes: 6q4o(A), 6q4p(A), 6zo6(A), 6zob(A), 6zof(A), 6zoh(A).
		12. Ligand: HEX × 7 Hexane PDB codes: 5jmn(A), 6q4o(A), 6zo5(A), 6zo6(A), 6zoa(A), 6zob(A).
		13. Ligand: C14 × 4 Tetradecane PDB codes: 6zo8(A), 6zoa(A), 6zoc(A).
		14. Ligand: OCT × 4 N-Octane PDB codes: 4dx5(A), 6q4n(A), 6zo6(A).
		15. Ligand: ETE × 1 2-{2-[2-2-(Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethanol PDB code: 5jmn(A).
		16. Ligand: LMU × 1 Dodecyl-Alpha-D-Maltoside PDB code: 2j8s(A).
		17. Ligand: LNK × 1 Pentane PDB code: 6zoa(A).
		18. Ligand: MC2 × 1 N2-(L-Phenylalanyl)-N1-(Naphthalenyl)-L-Arigninamide PDB code: 1t9y(A).
		19. Ligand: NFN × 1 6-[[(2-Ethoxy-1-Naphthalenyl)carbonyl]amino]-3,3- Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]heptane- 2- Carboxylate PDB code: 1t9w(A).
		20. Ligand: P3G × 1 3,6,9,12,15-Pentaoxaheptadecane PDB code: 5jmn(A).
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Cluster 2 contains 15 ligand types

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Ligand		Description
		1. Ligand: ERY × 4 erythromycin Erythromycin a PDB codes: 4zjl(A), 4zjo(A), 4zjq(A), 6zoc(A).
		2. Ligand: DM2 × 3 doxorubicin Doxorubicin PDB codes: 2dr6(A), 4dx7(A),
		3. Ligand: GOL × 2 glycerin Glycerol PDB codes: 6q4p(A), 6zo6(A).
		4. Ligand: MIY × 2 minocycline (4s,4as,5ar,12as)-4,7-Bis(dimethylamino)-3,10,12,12a- Tetrahydroxy-1,11-Dioxo-1,4,4a,5,5a,6,11,12a- Octahydrotetracene-2-Carboxamide PDB codes: 2drd(A), 3aod(A).
		5. Ligand: CPF × 1 ciprofloxacin 1-Cyclopropyl-6-Fluoro-4-Oxo-7-Piperazin-1-Yl-1,4- Dihydroquinoline-3-Carboxylic acid PDB code: 1t9u(A).
		6. Ligand: DXC × 1 deoxycholic acid (3alpha,5beta,12alpha)-3,12-Dihydroxycholan- 24-Oic acid PDB code: 2w1b(A).
		7. Ligand: LMT × 11 Dodecyl-Beta-D-Maltoside PDB codes: 2j8s(A), 4dx5(A), 4dx6(A), 4dx7(A), 4u8v(A), 4u96(A), 4zjl(A), 4zjo(A), 4zjq(A), 6zo7(A), 6zoa(A).
		8. Ligand: 3YI × 3 (2s,12z,14e,16s,17s,18r,19r,20r,21s,22r,23s,24e)-8- Formyl-5,6,9,17,19-Pentahydroxy-23-Methoxy- 2,4,12,16, 18,20,22-Heptam ethyl-1,11-Dioxo-1,2-Dihydro-2,7- (Epoxypentadeca[1,11,13]trienoimino)naphtho[2,1- B]furan-21-Yl acetate PDB codes: 6zo7(A), 6zob(A), 6zoh(A).
		9. Ligand: EDO × 3 1,2-Ethanediol PDB codes: 6zo6(A), 6zod(A), 6zoh(A).
		10. Ligand: 5QF × 2 6-[2-(3,4-Dimethoxyphenyl)ethylsulfanyl]-8-[4-(2- Methoxyethyl)piperazin-1-Yl]-3,3-Dimethyl-1,4- Dihydropyrano[3,4-C]pyridine-5-Carbonitrile PDB codes: 5ng5(K), 5v78(K).
		11. Ligand: DDQ × 1 Decylamine-N,N-Dimethyl-N-Oxide PDB code: 6zoa(A).
		12. Ligand: HEX × 1 Hexane PDB code: 6zo5(A).
		13. Ligand: MC2 × 1 N2-(L-Phenylalanyl)-N1-(Naphthalenyl)-L-Arigninamide PDB code: 1t9y(A).
		14. Ligand: NFN × 1 6-[[(2-Ethoxy-1-Naphthalenyl)carbonyl]amino]-3,3- Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]heptane- 2- Carboxylate PDB code: 1t9w(A).
		15. Ligand: RHQ × 1 Rhodamine 6g PDB code: 1t9v(A).

Cluster 3 contains 5 ligand types

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Ligand		Description
		1. Ligand: LMT × 19 Dodecyl-Beta-D-Maltoside PDB codes: 4zit(A), 4ziv(A), 4ziw(A), 4zjl(A), 4zjo(A), 4zjq(A), 6q4n(A), 6q4o(A), 6q4p(A), 6zo5(A), 6zo6(A), 6zo7(A), 6zo8(A), 6zo9(A), 6zoa(A), 6zob(A), 6zof(A), 6zog(A), 6zoh(A).
		2. Ligand: D10 × 1 Decane PDB code: 6zoe(A).
		3. Ligand: D12 × 1 Dodecane PDB code: 6baj(B).
		4. Ligand: EDO × 1 1,2-Ethanediol PDB code: 6zoc(A).
		5. Ligand: HEX × 1 Hexane PDB code: 6q4p(A).

Cluster 4 contains 3 ligand types

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Ligand		Description
		1. Ligand: ETE × 2 2-{2-[2-2-(Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethanol PDB codes: 5jmn(A), 6zob(A).
		2. Ligand: P6G × 1 Hexaethylene glycol PDB code: 6q4n(A).
		3. Ligand: XPE × 1 3,6,9,12,15,18,21,24,27-Nonaoxanonacosane-1,29-Diol PDB code: 6zo5(A).

Cluster 5 contains 2 ligand types

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Ligand		Description
		1. Ligand: DDQ × 3 Decylamine-N,N-Dimethyl-N-Oxide PDB codes: 6q4o(A), 6zoa(A), 6zoh(A).
		2. Ligand: LMT × 1 Dodecyl-Beta-D-Maltoside PDB code: 6zob(A).

Cluster 6 contains 5 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 6q4p(A).
		2. Ligand: EDO × 3 1,2-Ethanediol PDB codes: 6zo8(A), 6zog(A), 6zoh(A).
		3. Ligand: FLC × 2 Citrate anion PDB codes: 2gif(A), 2hrt(A).
		4. Ligand: PGE × 1 Triethylene glycol PDB code: 6zoe(A).
		5. Ligand: SO4 × 1 Sulfate ion PDB code: 6zof(A).