Ligand clusters for UniProt code P0DPI1

Ligand clusters for P0DPI1: Botulinum neurotoxin type A from Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)

		Top 6 (of 59) ligand clusters Cluster 1. 25 ligand types 71 ligands Cluster 2. 3 ligand types 3 ligands Cluster 3. 1 ligand type 1 ligand Cluster 4. 4 ligand types 8 ligands Cluster 5. 1 ligand type 1 ligand Cluster 6. 3 ligand types 6 ligands
Representative protein: 3v0aA

Structures

PDB		Schematic diagram
3v0aA
3v0bA
2nz9A
2nyyA
3v0cA
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Cluster 1 contains 25 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
_Zn		1. Metal: _ZN × 36 PDB codes: 1xtf(A), 1xtg(A), 2nyy(A), 2nz9(A), 2w2d(A), 3bon(A), 3boo(A), 3bta(A), 3bwi(A), 3c88(A), 3c89(A), 3c8a(A), 3c8b(A), 3dda(A), 3ddb(A), 3ds9(A), 3dse(A), 3k3q(B), 3qix(A), 3qiy(A), 3qiz(A), 3qj0(A), 3qw5(A), 3qw6(A), 3qw7(A), 3qw8(A), 3v0a(A), 3v0b(A), 3v0c(A), 3zus(A), 4el4(A), 4ks6(A), 4ktx(A), 4kuf(A), 4zjx(A).
		2. Ligand: EDO × 6 1,2-Ethanediol PDB codes: 3qiy(A), 3qj0(A), 3qw8(A), 4ks6(A), 4kuf(A),
		3. Ligand: SO4 × 6 Sulfate ion PDB codes: 3c89(A), 3c8a(A), 3c8b(A), 3qw5(A), 3qw6(A), 3qw7(A).
		4. Ligand: ACT × 2 Acetate ion PDB codes: 3bwi(A), 5vgv(A).
		5. Ligand: 01W-ARG-TRP-THR-DAB-MET-LEU-GLY × 1 01W=(2s)-2-Ammonio-4-[(2,4-Dinitrophenyl)amino]butanoate, DAB=2,4-Diaminobutyric acid. PDB code: 3ds9(A).
		6. Ligand: ACE-CSO-ARG-ALA-THR-LYS-MET-LEU × 1 ACE=Acetyl group, CSO=S-Hydroxycysteine. PDB code: 3boo(A).
		7. Ligand: ARG-ARG-ALA-THR-LYS-MET-NH2 × 1 NH2=Amino group. PDB code: 3ddb(A).
		8. Ligand: ARG-ARG-GLY-CYS-NH2 × 1 NH2=Amino group. PDB code: 3c88(A).
		9. Ligand: ARG-ARG-GLY-ILE-NH2 × 1 NH2=Amino group. PDB code: 3c8b(A).
		10. Ligand: ARG-ARG-GLY-LEU-NH2 × 1 NH2=Amino group. PDB code: 3c8a(A).
		11. Ligand: ARG-ARG-GLY-MET-NH2 × 1 NH2=Amino group. PDB code: 3c89(A).
		12. Ligand: ARG-ARG-GLY-PHE-NH2 × 1 NH2=Amino group. PDB code: 3qw5(A).
		13. Ligand: ARG-ARG-PHE-CYS-NH2 × 1 NH2=Amino group. PDB code: 3qw7(A).
		14. Ligand: ARG-TYR-GLY-CYS-NH2 × 1 NH2=Amino group. PDB code: 3qw6(A).
		15. Ligand: CYS-ARG-GLY-CYS-NH2 × 1 NH2=Amino group. PDB code: 3qw8(A).
		16. Ligand: CYS-DAB-ARG-TRP-THR-LYS-CYS-LEU-NH2 × 1 DAB=2,4-Diaminobutyric acid, NH2=Amino group. PDB code: 4zjx(A).
		17. Ligand: GLN-ARG-ALA-THR-LYS-MET-NH2 × 1 NH2=Amino group. PDB code: 3dda(A).
		18. Ligand: IMD × 1 Imidazole PDB code: 4el4(A).
		19. Ligand: MPT-DPP-ARG-GLY-LEU-NH2 × 1 MPT=Beta-Mercaptopropionic acid, DPP=Diaminopropanoic acid, NH2=Amino group. PDB code: 4ktx(A).
		20. Ligand: MPT-DPP-DAR-GLY-DPN-NH2 × 1 MPT=Beta-Mercaptopropionic acid, DPP=Diaminopropanoic acid, DAR=D-Arginine, DPN=D-Phenylalanine, NH2=Amino group. PDB code: 4ks6(A).
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Cluster 2 contains 3 ligand types

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Ligand		Description
		1. Ligand: BGC-GAL-NGA-GAL-SIA-SIA × 1 BGC=Beta-D-Glucopyranose, GAL=Beta-D-Galactopyranose, NGA=2-Acetamido-2-Deoxy-Beta-D-Galactopyranose, SIA=N-Acetyl-Alpha-Neuraminic acid. PDB code: 2vu9(A).
		2. Ligand: GAL-SIA × 1 GAL=Beta-D-Galactopyranose, SIA=N-Acetyl-Alpha-Neuraminic acid. PDB code: 5tpc(A).
		3. Ligand: NGA-GAL-SIA × 1 GAL=Beta-D-Galactopyranose, SIA=N-Acetyl-Alpha-Neuraminic acid, NGA=2-Acetamido-2-Deoxy-Beta-D-Galactopyranose. PDB code: 5tpc(A).

Cluster 3 contains 1 ligand type

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Ligand		Description
		1. Ligand: NAG-NAG-BMA-FUC × 1 NAG=2-Acetamido-2-Deoxy-Beta-D-Glucopyranose, BMA=Beta-D-Mannopyranose, FUC=Alpha-L-Fucopyranose. PDB code: 5jlv(A).

Cluster 4 contains 4 ligand types

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Ligand		Description
		1. Ligand: DMS × 1 dimethyl sulfoxide Dimethyl sulfoxide PDB code: 4kuf(A).
		2. Ligand: EDO × 4 1,2-Ethanediol PDB codes: 3qix(A), 3qiy(A), 3qj0(A), 4el4(A).
		3. Ligand: SO4 × 2 Sulfate ion PDB codes: 4ks6(A), 4ktx(A).
		4. Ligand: PEG × 1 Di(hydroxyethyl)ether PDB code: 3qiz(A).

Cluster 5 contains 1 ligand type

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Ligand		Description
		1. Ligand: SIA × 1 N-Acetyl-Alpha-Neuraminic acid PDB code: 5tpb(A).

Cluster 6 contains 3 ligand types

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Ligand		Description
		1. Ligand: GOL × 3 glycerin Glycerol PDB codes: 4el4(A), 4ks6(A), 4ktx(A).
		2. Ligand: EDO × 2 1,2-Ethanediol PDB codes: 4kuf(A),
		3. Ligand: SO4 × 1 Sulfate ion PDB code: 3v0a(A).