Receptor
PDB id Resolution Class Description Source Keywords
5BQU 2.38 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HA17-HA33-LACTULOSE CLOSTRIDIUM BOTULINUM BOTULINUM NEUROTOXIN A HEMAGGLUTININ IPTG PROTEIN BINDING
Ref.: INHIBITING ORAL INTOXICATION OF BOTULINUM NEUROTOXI COMPLEX BY CARBOHYDRATE RECEPTOR MIMICS. TOXICON V. 107 43 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FRU GAL D:1;
E:1;
Valid;
Valid;
none;
none;
Kd = 1.37 mM
n/a n/a
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LO2 2.25 Å NON-ENZYME: OTHER HA17-HA33-LAC CLOSTRIDIUM BOTULINUM PROGENITOR TOXIN COMPLEX BOTULINUM NEUROTOXIN BOTULISM NEASSOCIATED PROTEIN HEMAGGLUTININ CARBOHYDRATE/SUGAR BINDISECRETED PROTEIN PROTEIN TRANSPORT
Ref.: STRUCTURE OF A BIMODULAR BOTULINUM NEUROTOXIN COMPL PROVIDES INSIGHTS INTO ITS ORAL TOXICITY. PLOS PATHOG. V. 9 03690 2013
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4LO2 Kd ~ 1 mM BGC GAL n/a n/a
2 5BP5 - IPT C9 H18 O5 S CC(C)S[C@H....
3 4LO3 Kd ~ 1 mM NDG GAL n/a n/a
4 4LO1 Kd ~ 1.8 mM GAL C6 H12 O6 C([C@@H]1[....
5 5BQU Kd = 1.37 mM FRU GAL n/a n/a
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 4LO2 Kd ~ 1 mM BGC GAL n/a n/a
2 5BP5 - IPT C9 H18 O5 S CC(C)S[C@H....
3 4LO3 Kd ~ 1 mM NDG GAL n/a n/a
4 4LO1 Kd ~ 1.8 mM GAL C6 H12 O6 C([C@@H]1[....
5 5BQU Kd = 1.37 mM FRU GAL n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4LO2 Kd ~ 1 mM BGC GAL n/a n/a
2 5BP5 - IPT C9 H18 O5 S CC(C)S[C@H....
3 4LO3 Kd ~ 1 mM NDG GAL n/a n/a
4 4LO1 Kd ~ 1.8 mM GAL C6 H12 O6 C([C@@H]1[....
5 5BQU Kd = 1.37 mM FRU GAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FRU GAL; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: FRU GAL; Similar ligands found: 50
No: Ligand Similarity coefficient
1 FRU GAL 1.0000
2 GLC GAL 0.9492
3 BGC GAL 0.9422
4 BMA GAL 0.9350
5 BGC BGC 0.9200
6 NOY BGC 0.9189
7 MGL GAL 0.9157
8 GAL NGT 0.9151
9 NGT GAL 0.9148
10 GLC BGC 0.9142
11 ABL 0.9137
12 BMA BGC 0.9134
13 GLO BGC 0.9118
14 NOK GAL 0.9100
15 PA1 GCS 0.9092
16 GAL GLA 0.9079
17 GAL NOK 0.9055
18 YIO GAL 0.9055
19 GCS GCS 0.9051
20 FRU BMA 0.9039
21 9MR 0.9009
22 SHG BGC 0.9001
23 GLC GLC 0.8991
24 BGC OXZ 0.8987
25 FUC GAL 0.8976
26 NAG GAL 0.8956
27 BGC Z9D 0.8952
28 GAL GAL 0.8948
29 BMA BMA 0.8943
30 4WS GAL 0.8932
31 IFM BGC 0.8931
32 GAL GC2 0.8929
33 SGC BGC 0.8913
34 GCO GAL 0.8859
35 NDG GAL 0.8851
36 ISX 0.8841
37 145 0.8796
38 MAN BMA 0.8796
39 NGA GAL 0.8776
40 A2G GAL 0.8760
41 MBG GAL 0.8750
42 MGL SGC 0.8727
43 UKV 0.8698
44 6EN 0.8695
45 GCU BGC 0.8686
46 43S 0.8684
47 DTK 0.8636
48 LOG GAL 0.8617
49 MGC GAL 0.8600
50 MHD GAL 0.8583
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LO2; Ligand: BGC GAL; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 4lo2.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1KNM BGC GAL 16.1538
2 1KNM BGC GAL 16.1538
3 2D24 XYS XYS 19.7279
4 2ZQO NGA 20
5 2ZQO NGA 20
6 2ZQO NGA 20
Pocket No.: 2; Query (leader) PDB : 4LO2; Ligand: BGC GAL; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 4lo2.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1KNM BGC GAL 16.1538
2 1KNM BGC GAL 16.1538
3 2D24 XYS XYS 19.7279
4 2ZQO NGA 20
5 2ZQO NGA 20
6 2ZQO NGA 20
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