Ligand clusters for UniProt code P01556

Ligand clusters for P01556: Cholera enterotoxin subunit B from Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)

		Top 6 (of 9) ligand clusters Cluster 1. 11 ligand types 15 ligands Cluster 2. 8 ligand types 8 ligands Cluster 3. 8 ligand types 13 ligands Cluster 4. 5 ligand types 11 ligands Cluster 5. 4 ligand types 27 ligands Cluster 6. 3 ligand types 10 ligands
Representative protein: 6hsvE

Structures

PDB		Schematic diagram
6hsvE
6hjdA
1s5fD
5eleA
3efxD
		more ...

Cluster 1 contains 11 ligand types

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Ligand		Description
		1. Ligand: GAL × 4 Beta-D-Galactopyranose PDB codes: 1s5d(D), 1s5e(D), 1s5f(D), 1g8z(D).
		2. Ligand: GAL-NGA-GAL-SIA × 2 GAL=Beta-D-Galactopyranose, NGA=2-Acetamido-2-Deoxy-Beta-D-Galactopyranose, SIA=N-Acetyl-Alpha-Neuraminic acid. PDB codes: 2chb(D), 3chb(D).
		3. Ligand: 7BN × 1 (2~{r},4~{s},5~{r},6~{r})-5-Acetamido-2-[4-[3-[2- [(2~{s},3~{r},4~{r},5~{r},6~{r})-6- (Hydroxymethyl)-3, 4,5-Tris(oxidanyl)oxan-2-Yl]ethylamino]-3- Oxidanylidene-Propyl]-1,2,3-Triazol- 1-Yl]-4-Oxidanyl- 6-[(1~{r},2~{r})-1,2,3-Tris(oxidanyl)propyl]oxane-2- Carboxylic acid PDB code: 5lzg(A).
		4. Ligand: A24 × 1 (3-Nitro-5-(2-Morpholin-4-Yl-Ethylaminocarbonyl) phenyl)-Galactopyranoside PDB code: 1jr0(D).
		5. Ligand: BGC-GAL-NGA-GAL-FUC-SIA × 1 BGC=Beta-D-Glucopyranose, GAL=Beta-D-Galactopyranose, NGA=2-Acetamido-2-Deoxy-Beta-D-Galactopyranose, FUC=Alpha-L-Fucopyranose, SIA=N-Acetyl-Alpha-Neuraminic acid. PDB code: 6hmy(A).
		6. Ligand: BV1 × 1 [3-(4-{3-[3-Nitro-5-(Galactopyranosyloxy)- Benzoylamino]-Propyl}-Piperazin-1-Yl)-Propylamino] -2- (3-{4-[3-(3-Nitro-5-[Galactopyranosyloxy]- Benzoylamino)-Propyl]-Piperazin-1-Yl} -Propyl-Amino)- 3,4-Dioxo-Cyclobutene PDB code: 1rcv(D).
		7. Ligand: BV2 × 1 1,3-Bis-([3-(4-{3-[3-Nitro-5-(Galactopyranosyloxy)- Benzoylamino]-Propyl}-Piperazin-1-Yl)-Propyl- Amino]- Carbonyloxy)-2-Amino-Propane PDB code: 1rd9(D).
		8. Ligand: BV3 × 1 1,3-Bis-([[3-(4-{3-[3-Nitro-5-(Galactopyranosyloxy)- Benzoylamino]-Propyl}-Piperazin-1-Yl)- Propylamino-3,4- Dioxo-Cyclobutenyl]-Amino-Ethyl]-Amino-Carbonyloxy)-2- Amino-Propane PDB code: 1rdp(D).
		9. Ligand: BV4 × 1 1,3-Bis-([3-[3-[3-(4-{3-[3-Nitro-5- (Galactopyranosyloxy)-Benzoylamino]-Propyl}-Piperazin- 1-Yl)- Propylamino-3,4-Dioxo-Cyclobutenyl]-Amino- Propoxy-Ethoxy-Ethoxy]-Propyl-]Amino-Carbonyloxy)-2- Amino-Propane PDB code: 1rf2(D).
		10. Ligand: IMD × 1 Imidazole PDB code: 5lzg(A).
		11. Ligand: SO4 × 1 Sulfate ion PDB code: 5lzj(A).

Cluster 2 contains 8 ligand types

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Ligand		Description
		1. Ligand: 7BN × 1 (2~{r},4~{s},5~{r},6~{r})-5-Acetamido-2-[4-[3-[2- [(2~{s},3~{r},4~{r},5~{r},6~{r})-6- (Hydroxymethyl)-3, 4,5-Tris(oxidanyl)oxan-2-Yl]ethylamino]-3- Oxidanylidene-Propyl]-1,2,3-Triazol- 1-Yl]-4-Oxidanyl- 6-[(1~{r},2~{r})-1,2,3-Tris(oxidanyl)propyl]oxane-2- Carboxylic acid PDB code: 5lzg(A).
		2. Ligand: A24 × 1 (3-Nitro-5-(2-Morpholin-4-Yl-Ethylaminocarbonyl) phenyl)-Galactopyranoside PDB code: 1jr0(D).
		3. Ligand: BGC-GAL-NGA-GAL-FUC-SIA × 1 BGC=Beta-D-Glucopyranose, GAL=Beta-D-Galactopyranose, NGA=2-Acetamido-2-Deoxy-Beta-D-Galactopyranose, FUC=Alpha-L-Fucopyranose, SIA=N-Acetyl-Alpha-Neuraminic acid. PDB code: 6hmy(A).
		4. Ligand: BGC-GAL-NGA-GAL-SIA × 1 GAL=Beta-D-Galactopyranose, NGA=2-Acetamido-2-Deoxy-Beta-D-Galactopyranose, SIA=N-Acetyl-Alpha-Neuraminic acid, BGC=Beta-D-Glucopyranose. PDB code: 3chb(D).
		5. Ligand: BV1 × 1 [3-(4-{3-[3-Nitro-5-(Galactopyranosyloxy)- Benzoylamino]-Propyl}-Piperazin-1-Yl)-Propylamino] -2- (3-{4-[3-(3-Nitro-5-[Galactopyranosyloxy]- Benzoylamino)-Propyl]-Piperazin-1-Yl} -Propyl-Amino)- 3,4-Dioxo-Cyclobutene PDB code: 1rcv(D).
		6. Ligand: BV2 × 1 1,3-Bis-([3-(4-{3-[3-Nitro-5-(Galactopyranosyloxy)- Benzoylamino]-Propyl}-Piperazin-1-Yl)-Propyl- Amino]- Carbonyloxy)-2-Amino-Propane PDB code: 1rd9(D).
		7. Ligand: BV3 × 1 1,3-Bis-([[3-(4-{3-[3-Nitro-5-(Galactopyranosyloxy)- Benzoylamino]-Propyl}-Piperazin-1-Yl)- Propylamino-3,4- Dioxo-Cyclobutenyl]-Amino-Ethyl]-Amino-Carbonyloxy)-2- Amino-Propane PDB code: 1rdp(D).
		8. Ligand: BV4 × 1 1,3-Bis-([3-[3-[3-(4-{3-[3-Nitro-5- (Galactopyranosyloxy)-Benzoylamino]-Propyl}-Piperazin- 1-Yl)- Propylamino-3,4-Dioxo-Cyclobutenyl]-Amino- Propoxy-Ethoxy-Ethoxy]-Propyl-]Amino-Carbonyloxy)-2- Amino-Propane PDB code: 1rf2(D).

Cluster 3 contains 8 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 1s5d(D).
		2. Ligand: BGC-GAL-FUC-A2G-FUC × 6 BGC=Beta-D-Glucopyranose, GAL=Beta-D-Galactopyranose, FUC=Alpha-L-Fucopyranose, A2G=2-Acetamido-2-Deoxy-Alpha-D-Galactopyranose. PDB codes: 3efx(D),
		3. Ligand: FUC × 1 Alpha-L-Fucopyranose PDB code: 5ele(A).
		4. Ligand: FUL × 1 Beta-L-Fucopyranose PDB code: 6hmw(A).
		5. Ligand: GLC-GAL-FUC-A2G-FUC × 1 GLC=Alpha-D-Glucopyranose, GAL=Beta-D-Galactopyranose, FUC=Alpha-L-Fucopyranose, A2G=2-Acetamido-2-Deoxy-Alpha-D-Galactopyranose. PDB code: 5elf(A).
		6. Ligand: MPD × 1 (4s)-2-Methyl-2,4-Pentanediol PDB code: 6hsv(A).
		7. Ligand: NDG-FUC-GAL × 1 NDG=2-Acetamido-2-Deoxy-Alpha-D-Glucopyranose, FUC=Alpha-L-Fucopyranose, GAL=Beta-D-Galactopyranose. PDB code: 6hjd(A).
		8. Ligand: NDG-GAL-FUC-FUC × 1 NDG=2-Acetamido-2-Deoxy-Alpha-D-Glucopyranose, GAL=Beta-D-Galactopyranose, FUC=Alpha-L-Fucopyranose. PDB code: 5elc(A).

Cluster 4 contains 5 ligand types

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Ligand		Description
		1. Ligand: BGC-GAL-FUC-A2G-FUC × 6 BGC=Beta-D-Glucopyranose, GAL=Beta-D-Galactopyranose, FUC=Alpha-L-Fucopyranose, A2G=2-Acetamido-2-Deoxy-Alpha-D-Galactopyranose. PDB codes: 3efx(D),
		2. Ligand: FUC × 2 Alpha-L-Fucopyranose PDB codes: 5elc(A), 5elf(A).
		3. Ligand: FUL × 1 Beta-L-Fucopyranose PDB code: 6hmw(A).
		4. Ligand: MPD × 1 (4s)-2-Methyl-2,4-Pentanediol PDB code: 6hsv(E).
		5. Ligand: NDG-FUC-GAL × 1 NDG=2-Acetamido-2-Deoxy-Alpha-D-Glucopyranose, FUC=Alpha-L-Fucopyranose, GAL=Beta-D-Galactopyranose. PDB code: 6hjd(A).

Cluster 5 contains 4 ligand types

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Ligand		Description
		1. Ligand: TRS × 1 tromethamine 2-Amino-2-Hydroxymethyl-Propane-1,3-Diol PDB code: 5lzg(A).
_Ca		2. Metal: _CA × 12 PDB codes: 5elc(A), 5ele(A), 5elf(A), 6hjd(A), 6hmw(A), 6hmy(A),
		3. Ligand: BCN × 11 Bicine PDB codes: 5elc(A), 5ele(A), 5elf(A), 6hjd(A), 6hmw(A), 6hmy(A).
		4. Ligand: MPD × 3 (4s)-2-Methyl-2,4-Pentanediol PDB codes: 6hsv(A),

Cluster 6 contains 3 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 1s5d(D).
		2. Ligand: BCN × 6 Bicine PDB codes: 5elc(A), 5ele(A), 5elf(A), 6hjd(A), 6hmw(A), 6hmy(A).
		3. Ligand: MPD × 3 (4s)-2-Methyl-2,4-Pentanediol PDB codes: 6hsv(A),