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 A:301;
B:301;
Valid;
Valid;
none;
none;
Kd = 1.37 mM
342.297 n/a O(C1C...
View in 3D viewer
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 1443 families.
1 4LO2 Kd ~ 1 mM GAL BGC n/a n/a
2 5BP5 - IPT C9 H18 O5 S CC(C)S[C@H....
3 4LO3 Kd ~ 1 mM GAL NDG 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 1205 families.
1 4LO2 Kd ~ 1 mM GAL BGC n/a n/a
2 5BP5 - IPT C9 H18 O5 S CC(C)S[C@H....
3 4LO3 Kd ~ 1 mM GAL NDG 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 1039 families.
1 4LO2 Kd ~ 1 mM GAL BGC n/a n/a
2 5BP5 - IPT C9 H18 O5 S CC(C)S[C@H....
3 4LO3 Kd ~ 1 mM GAL NDG 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
Ligand no: 1; Ligand: FRU GAL; Similar ligands found: 117
No: Ligand ECFP6 Tc MDL keys Tc
1 FRU GAL 1 1
2 BMA FRU 1 1
3 BGC BGC BGC FRU 0.833333 0.973684
4 TUR 0.551724 1
5 BTU 0.551724 1
6 GLC FRU 0.551724 1
7 TRE 0.520833 0.842105
8 BQZ 0.519231 0.763158
9 FMO 0.508197 0.785714
10 GLA MBG 0.5 0.8
11 RZM 0.474576 0.777778
12 LAT GLA 0.473684 0.842105
13 2M4 0.473684 0.842105
14 GLC GAL 0.465517 0.842105
15 MAN GLC 0.465517 0.842105
16 N9S 0.465517 0.842105
17 BGC GAL 0.465517 0.842105
18 M3M 0.465517 0.842105
19 GLA GLA 0.465517 0.842105
20 GAL BGC 0.465517 0.842105
21 MAB 0.465517 0.842105
22 LB2 0.465517 0.842105
23 CBK 0.465517 0.842105
24 B2G 0.465517 0.842105
25 GLA GAL 0.465517 0.842105
26 LBT 0.465517 0.842105
27 BMA GAL 0.465517 0.842105
28 MAL 0.465517 0.842105
29 BGC BMA 0.465517 0.842105
30 NGR 0.465517 0.842105
31 CBI 0.465517 0.842105
32 LAT 0.465517 0.842105
33 GLC BDF 0.461538 0.871795
34 GLA EGA 0.451613 0.8
35 DR5 0.45 0.8
36 MMA MAN 0.45 0.8
37 M13 0.45 0.8
38 GAL MBG 0.45 0.8
39 MDM 0.45 0.8
40 BMA BMA 0.442623 0.820513
41 BGC BGC 0.442623 0.820513
42 DOM 0.442623 0.894737
43 BMA MAN BMA 0.435484 0.842105
44 CEY 0.435484 0.842105
45 BMA BMA BMA BMA BMA BMA 0.435484 0.842105
46 BGC BGC BGC BGC BGC BGC 0.435484 0.842105
47 BGC GLC GLC 0.435484 0.842105
48 CE8 0.435484 0.842105
49 MAN MAN BMA BMA BMA BMA 0.435484 0.842105
50 BGC GLC GLC GLC GLC 0.435484 0.842105
51 GAL GAL GAL 0.435484 0.842105
52 CTT 0.435484 0.842105
53 GLC GLC BGC 0.435484 0.842105
54 GLA GAL GLC 0.435484 0.842105
55 GLC BGC BGC 0.435484 0.842105
56 MTT 0.435484 0.842105
57 MT7 0.435484 0.842105
58 BMA BMA BMA 0.435484 0.842105
59 CTR 0.435484 0.842105
60 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.435484 0.842105
61 CE6 0.435484 0.842105
62 BGC BGC BGC BGC BGC 0.435484 0.842105
63 B4G 0.435484 0.842105
64 MAN BMA BMA BMA BMA BMA 0.435484 0.842105
65 GLC BGC BGC BGC BGC 0.435484 0.842105
66 BGC GLC GLC GLC GLC GLC GLC 0.435484 0.842105
67 BGC BGC GLC 0.435484 0.842105
68 BMA BMA BMA BMA BMA 0.435484 0.842105
69 GLC BGC BGC BGC 0.435484 0.842105
70 CE5 0.435484 0.842105
71 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.435484 0.842105
72 GLC BGC GLC 0.435484 0.842105
73 DXI 0.435484 0.842105
74 GLC BGC BGC BGC BGC BGC 0.435484 0.842105
75 GLC GAL GAL 0.435484 0.842105
76 GAL FUC 0.435484 0.794872
77 CT3 0.435484 0.842105
78 CEX 0.435484 0.842105
79 MAN BMA BMA BMA BMA 0.435484 0.842105
80 BGC BGC BGC GLC 0.435484 0.842105
81 BGC BGC BGC 0.435484 0.842105
82 MLR 0.435484 0.842105
83 MAN BMA BMA 0.435484 0.842105
84 BGC BGC BGC BGC 0.435484 0.842105
85 GLC GLC GLC GLC GLC 0.435484 0.842105
86 BGC GLC GLC GLC 0.435484 0.842105
87 U63 0.435484 0.761905
88 GLA GAL BGC 0.435484 0.842105
89 CGC 0.430769 0.794872
90 BGC BGC BGC GLC BGC BGC 0.428571 0.842105
91 5QP 0.428571 0.794872
92 GLC BGC BGC BGC BGC BGC BGC 0.428571 0.842105
93 9MR 0.421875 0.717391
94 MAL EDO 0.421875 0.846154
95 BMA BMA MAN 0.421875 0.842105
96 BMA IFM 0.421875 0.6875
97 BGC OXZ 0.421875 0.647059
98 IFM BMA 0.421875 0.6875
99 IFM BGC 0.421875 0.6875
100 MAN MAN BMA 0.421875 0.842105
101 GAL NDG 0.41791 0.64
102 NDG GAL 0.41791 0.64
103 NLC 0.41791 0.64
104 GAL MGC 0.41791 0.615385
105 MAN MNM 0.415385 0.615385
106 NOJ GLC 0.415385 0.64
107 NOY BGC 0.415385 0.615385
108 GLC DMJ 0.415385 0.64
109 MVP 0.409091 0.744681
110 ABL 0.409091 0.647059
111 MAN DGO 0.40625 0.775
112 T6P 0.403226 0.702128
113 GDQ GLC 0.402985 0.615385
114 GLA GAL GAL 0.402985 0.842105
115 MAN G63 0.402985 0.603774
116 NAG BMA 0.4 0.603774
117 G2F BGC BGC BGC BGC BGC 0.4 0.744186
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LO2; Ligand: GAL BGC; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 4lo2.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1KNM LAT 16.1538
2 2D24 XYS XYS 19.7279
3 2ZQO NGA 20
4 3NBC LAT 23.1293
Pocket No.: 2; Query (leader) PDB : 4LO2; Ligand: GAL BGC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4lo2.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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