Receptor
PDB id Resolution Class Description Source Keywords
3AH1 2.2 Å NON-ENZYME: OTHER HA1 SUBCOMPONENT OF BOTULINUM TYPE C PROGENITOR TOXIN COMPLE N-ACETYLNEURAMIC ACID CLOSTRIDIUM BOTULINUM TOXIN BETA TREFOIL HEMAGGLUTININ
Ref.: SUGAR-BINDING SITES OF THE HA1 SUBCOMPONENT OF CLOS BOTULINUM TYPE C PROGENITOR TOXIN J.MOL.BIOL. V. 376 854 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SLB A:2000;
A:2002;
B:2001;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
309.27 C11 H19 N O9 CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AJ6 1.48 Å NON-ENZYME: OTHER HA1 (HA33) MUTANT F179I OF BOTULINUM TYPE C PROGENITOR TOXIN WITH N-ACETYLGALACTOSAMINE, BOUND AT SITE II CLOSTRIDIUM BOTULINUM TOXIN BETA-TREFOIL HEMAGGLUTININ
Ref.: MOLECULAR DIVERSITY OF THE TWO SUGAR-BINDING SITES BETA-TREFOIL LECTIN HA33/C (HA1) FROM CLOSTRIDIUM B TYPE C NEUROTOXIN ARCH.BIOCHEM.BIOPHYS. V. 512 69 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3AJ6 Kd = 51.5 nM NGA C8 H15 N O6 CC(=O)N[C@....
2 3AH2 - NGA C8 H15 N O6 CC(=O)N[C@....
3 3AJ5 Kd = 29.9 mM NGA C8 H15 N O6 CC(=O)N[C@....
4 3AH1 - SLB C11 H19 N O9 CC(=O)N[C@....
5 3AH4 - GAL C6 H12 O6 C([C@@H]1[....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3AJ6 Kd = 51.5 nM NGA C8 H15 N O6 CC(=O)N[C@....
2 3AH2 - NGA C8 H15 N O6 CC(=O)N[C@....
3 3AJ5 Kd = 29.9 mM NGA C8 H15 N O6 CC(=O)N[C@....
4 3AH1 - SLB C11 H19 N O9 CC(=O)N[C@....
5 3AH4 - GAL C6 H12 O6 C([C@@H]1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3AJ6 Kd = 51.5 nM NGA C8 H15 N O6 CC(=O)N[C@....
2 3AH2 - NGA C8 H15 N O6 CC(=O)N[C@....
3 3AJ5 Kd = 29.9 mM NGA C8 H15 N O6 CC(=O)N[C@....
4 3AH1 - SLB C11 H19 N O9 CC(=O)N[C@....
5 3AH4 - GAL C6 H12 O6 C([C@@H]1[....
6 4OUJ Kd = 1.39 mM GLC GAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SLB; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA 1 1
2 SLB 1 1
3 42D 0.758621 0.875
4 18D 0.758621 0.955556
5 NGE 0.754386 0.933333
6 NGC 0.754386 0.933333
7 MNA 0.629032 0.895833
8 79J 0.615385 0.934783
9 SIA CMO 0.59375 0.877551
10 CNP 0.58209 0.875
11 KDM 0.568965 0.72093
12 KDN 0.568965 0.72093
13 SIA SIA 0.565789 0.826923
14 SLB SIA SIA SIA SIA 0.558442 0.826923
15 SLB SIA SIA SIA 0.558442 0.826923
16 SLB SIA SIA 0.558442 0.826923
17 SIA SIA SIA SIA SIA SIA SIA 0.558442 0.826923
18 FSI 0.515152 0.895833
19 SFJ 0.5 0.875
20 6KL 0.5 0.807692
21 MN0 0.485714 0.895833
22 EQP 0.470588 0.788462
23 AXP 0.470588 0.788462
24 GAL SIA 0.4625 0.86
25 SID 0.459459 0.82
26 SIA SIA SIA 0.453488 0.826923
27 MUS 0.449438 0.796296
28 NXD 0.447368 0.792453
29 WIA SIA 0.447059 0.767857
30 2FG SIA 0.447059 0.796296
31 KDO 0.435484 0.704545
32 NAG SIA 0.430233 0.781818
33 BND 0.416667 0.807692
34 SKD 0.414286 0.875
35 GAL SIA SIA 0.410526 0.811321
36 E3M 0.402778 0.606061
37 4AM 0.4 0.833333
38 DAN 0.4 0.911111
Similar Ligands (3D)
Ligand no: 1; Ligand: SLB; Similar ligands found: 25
No: Ligand Similarity coefficient
1 49A 0.9691
2 DF4 0.9637
3 9AM 0.9632
4 G28 0.9440
5 GC9 0.9229
6 G39 0.9133
7 0HX 0.8987
8 9GW 0.8953
9 ST5 0.8932
10 2H8 0.8925
11 9GT 0.8899
12 9GQ 0.8829
13 R2D 0.8749
14 ST4 0.8724
15 ZMR 0.8720
16 5M8 0.8713
17 RP6 0.8712
18 EEW 0.8699
19 9GN 0.8696
20 53Q 0.8637
21 KFN 0.8620
22 NG1 0.8607
23 GYG 0.8570
24 LNV 0.8560
25 FIR 0.8532
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AJ6; Ligand: NGA; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 3aj6.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZGR NGA GAL 6.13027
2 2D24 XYS XYS 6.29371
3 1KNM BGC GAL 14.6154
4 2ZQO NGA 15.3846
5 2ZQO NGA 15.3846
6 2ZQO NGA 15.3846
Pocket No.: 2; Query (leader) PDB : 3AJ6; Ligand: NGA; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 3aj6.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZGR NGA GAL 6.13027
2 2D24 XYS XYS 6.29371
3 1KNM BGC GAL 14.6154
4 2ZQO NGA 15.3846
5 2ZQO NGA 15.3846
6 2ZQO NGA 15.3846
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