Ligand clusters for UniProt code O67854

Ligand clusters for O67854: Na(+):neurotransmitter symporter (Snf family) from Aquifex aeolicus (strain VF5)

		Top 6 (of 19) ligand clusters Cluster 1. 23 ligand types 97 ligands Cluster 2. 7 ligand types 36 ligands Cluster 3. 4 ligand types 91 ligands Cluster 4. 3 ligand types 4 ligands Cluster 5. 2 ligand types 20 ligands Cluster 6. 3 ligand types 3 ligands
Representative protein: 2q6hA

Structures

PDB		Schematic diagram
2q6hA
7dixA
3qs6A
3qs5A
3gwvA
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Cluster 1 contains 23 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: MSE × 4 selenomethionine Selenomethionine PDB codes: 3f4i(A), 3uso(A), 4fy0(A), 7dix(A).
		2. Ligand: 29J × 3 desvenlafaxine 4-[(1r)-2-(Dimethylamino)-1-(1-Hydroxycyclohexyl) ethyl]phenol PDB codes: 4mm7(A), 4mmc(A),
		3. Ligand: CXX × 3 clomipramine 3-(3-Chloro-5h-Dibenzo[b,F]azepin-5-Yl)-N,N- Dimethylpropan-1-Amine PDB codes: 2q6h(A), 2qei(A), 4mma(A).
		4. Ligand: SRE × 3 sertraline (1s,4s)-4-(3,4-Dichlorophenyl)-N-Methyl-1,2,3,4- Tetrahydronaphthalen-1-Amine PDB codes: 3gwu(A), 4mm5(A), 4mmb(A).
		5. Ligand: 29E × 2 duloxetine (3s)-N-Methyl-3-(Naphthalen-1-Yloxy)-3-(Thiophen-2-Yl) propan-1-Amine PDB codes: 4mm6(A), 4mmd(A).
		6. Ligand: 29Q × 2 mazindol (5r)-5-(4-Chlorophenyl)-2,5-Dihydro-3h-Imidazo[2,1- A]isoindol-5-Ol PDB codes: 4mme(A), 4mmf(A).
		7. Ligand: DSM × 2 desipramine 3-(10,11-Dihydro-5h-Dibenzo[b,F]azepin-5-Yl)-N- Methylpropan-1-Amine PDB codes: 2qb4(A), 2qju(A).
		8. Ligand: 8PR × 1 paroxetine Paroxetine PDB code: 4mm4(A).
		9. Ligand: FVX × 1 fluvoxamine Fluvoxamine PDB code: 4mm9(A).
		10. Ligand: GLY × 1 glycine PDB code: 3f4j(A).
		11. Ligand: IXX × 1 imipramine 3-(5h-Dibenzo[b,F]azepin-5-Yl)-N,N-Dimethylpropan-1- Amine PDB code: 2q72(A).
		12. Ligand: MET × 1 methionine PDB code: 3f3d(A).
		13. Ligand: PHE × 1 phenylalanine PDB code: 6xwm(A).
		14. Ligand: LEU × 25 PDB codes: 2a65(A), 2q6h(A), 2q72(A), 2qb4(A), 2qju(A), 3f3e(A), 3gjc(A), 3gjd(A), 3gwu(A), 3gwv(A), 3gww(A), 3mpn(A), 3mpq(A), 3usi(A), 3usj(A), 3usk(A), 3usp(A), 4fxz(A), 4hmk(A), 4hod(A), 6nle(A), 7dii(A), 7dj1(A), 7dj2(A), 7djc(A).
_Na		15. Metal: _NA × 17 PDB codes: 3gwu(A), 3gwv(A), 3gww(A), 3tu0(A), 3usi(A), 3usj(A), 3usk(A), 3uso(A), 4fxz(A), 4fy0(A), 4mm4(A), 4mm5(A), 4mm6(A), 4mm7(A), 4mm8(A), 4mm9(A), 4mma(A).
		16. Ligand: BOG × 12 Octyl beta-D-Glucopyranoside PDB codes: 3f3a(A), 3f3e(A), 3f48(A), 3f4j(A), 3gjc(A), 3gjd(A), 4mme(A), 4mmf(A), 5jaf(A), 5jag(A),
		17. Ligand: ALA × 6 PDB codes: 2qei(A), 3f48(A), 3tu0(A), 7lqj(A), 7lqk(A), 7lql(A).
		18. Ligand: TRP × 6 PDB codes: 3f3a(A), 3qs4(A), 3qs5(A), 3qs6(A).
		19. Ligand: RFX × 2 (3r)-N-Methyl-3-Phenyl-3-[4-(Trifluoromethyl) phenoxy]propan-1-Amine PDB codes: 3gwv(A), 4mm8(A).
		20. Ligand: 05L × 1 Heptyl 1-Seleno-Beta-D-Glucopyranoside PDB code: 3usp(A).
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Cluster 2 contains 7 ligand types

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Ligand		Description
		1. Ligand: CXX × 2 clomipramine 3-(3-Chloro-5h-Dibenzo[b,F]azepin-5-Yl)-N,N- Dimethylpropan-1-Amine PDB codes: 2q6h(A), 2qei(A).
		2. Ligand: DSM × 1 desipramine 3-(10,11-Dihydro-5h-Dibenzo[b,F]azepin-5-Yl)-N- Methylpropan-1-Amine PDB code: 2qb4(A).
		3. Ligand: IXX × 1 imipramine 3-(5h-Dibenzo[b,F]azepin-5-Yl)-N,N-Dimethylpropan-1- Amine PDB code: 2q72(A).
		4. Ligand: TRS × 1 tromethamine 2-Amino-2-Hydroxymethyl-Propane-1,3-Diol PDB code: 6nle(A).
		5. Ligand: BOG × 27 Octyl beta-D-Glucopyranoside PDB codes: 2a65(A), 2q6h(A), 2q72(A), 2qb4(A), 2qei(A), 2qju(A), 3f3a(A), 3f3c(A), 3f3d(A), 3f3e(A), 3f48(A), 3f4i(A), 3f4j(A), 3gjd(A), 3mpn(A), 3qs4(A), 3qs5(A), 3qs6(A), 4hmk(A), 4hod(A), 5jae(A), 5jag(A), 7lqj(A), 7lqk(A), 7lql(A).
		6. Ligand: 05L × 2 Heptyl 1-Seleno-Beta-D-Glucopyranoside PDB codes: 3usp(A),
		7. Ligand: PEG × 2 Di(hydroxyethyl)ether PDB codes: 6nle(A),

Cluster 3 contains 4 ligand types

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Ligand		Description
		1. Ligand: BOG × 84 Octyl beta-D-Glucopyranoside PDB codes: 2a65(A), 2q6h(A), 2q72(A), 2qb4(A), 2qei(A), 2qju(A), 3f3a(A), 3f3c(A), 3f3d(A), 3f3e(A), 3f48(A), 3f4i(A), 3f4j(A), 3gjc(A), 3gjd(A), 3mpn(A), 3mpq(A), 3qs4(A), 3qs5(A), 3qs6(A), 4hmk(A), 4hod(A), 4mmb(A), 4mmc(A), 4mmd(A), 4mme(A), 4mmf(A), 5jae(A), 5jaf(A), 5jag(A), 6nle(A), 7dj2(A), 7djc(A), 7lqj(A), 7lqk(A), 7lql(A),
		2. Ligand: 05L × 3 Heptyl 1-Seleno-Beta-D-Glucopyranoside PDB codes: 3usp(A),
		3. Ligand: OCT × 2 N-Octane PDB codes: 6nle(A),
		4. Ligand: SOG × 2 Octyl 1-Thio-Beta-D-Glucopyranoside PDB codes: 3tt1(A),

Cluster 4 contains 3 ligand types

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Ligand		Description
		1. Ligand: TRS × 1 tromethamine 2-Amino-2-Hydroxymethyl-Propane-1,3-Diol PDB code: 6nle(A).
		2. Ligand: BOG × 2 Octyl beta-D-Glucopyranoside PDB codes: 5jaf(A), 5jag(A).
		3. Ligand: SOG × 1 Octyl 1-Thio-Beta-D-Glucopyranoside PDB code: 3tt1(A).

Cluster 5 contains 2 ligand types

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Ligand		Description
		1. Ligand: BOG × 19 Octyl beta-D-Glucopyranoside PDB codes: 2a65(A), 2q6h(A), 2q72(A), 2qb4(A), 2qei(A), 3f3c(A), 3f3d(A), 3f3e(A), 3f48(A), 3f4i(A), 3f4j(A), 3gjc(A), 3gjd(A), 3mpn(A), 3mpq(A), 4hod(A), 7lqj(A), 7lqk(A), 7lql(A).
		2. Ligand: 05L × 1 Heptyl 1-Seleno-Beta-D-Glucopyranoside PDB code: 3usp(A).

Cluster 6 contains 3 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 6nle(A).
		2. Ligand: MTN × 1 S-[(1-Oxyl-2,2,5,5-Tetramethyl-2,5-Dihydro-1h-Pyrrol-3- Yl)methyl] methanesulfonothioate PDB code: 3mpq(A).
		3. Ligand: UND × 1 Undecane PDB code: 4fxz(A).