Receptor
PDB id Resolution Class Description Source Keywords
1CQF 2.2 Å NON-ENZYME: TOXIN_VIRAL THE COMPLEX OF THE MUTATED SHIGA TOXIN B SUBUNIT AND GB3 TRI ESCHERICHIA COLI BACTERIAL TOXIN SUGAR RECEPTOR BINDING DOMAIN PROTEIN-CARBRECOGNITION OB-FOLD TOXIN
Ref.: THE COMPLEX OF THE MUTATED SHIGA TOXIN B SUBUNIT AN TRISACCHARIDE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC GAL GLA F:1;
G:1;
I:1;
J:1;
H:1;
K:1;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
 submit data
504.438 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1C4Q 1.52 Å NON-ENZYME: TOXIN_VIRAL MUTATED SHIGA-LIKE TOXIN B SUBUNIT (F30A/W34A) COMPLEXED WIT GB3 ANALOGUE ESCHERICHIA COLI TOXIN RECEPTOR BINDING PROTEIN-CARBOHYDRATE RECOGNITION O
Ref.: IDENTIFICATION OF THE PRIMARY RECEPTOR BINDING SITE SHIGA-LIKE TOXIN B SUBUNITS: STRUCTURES OF MUTATED SHIGA-LIKE TOXIN I B-PENTAMER WITH AND WITHOUT BOUN CARBOHYDRATE TO BE PUBLISHED
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 1QNU - GLC GAL EMB GAL MEC n/a n/a
2 1CQF - BGC GAL GLA n/a n/a
3 1D1I - BGC GAL GLA n/a n/a
4 1D1K - GLC GAL GLA n/a n/a
5 1C4Q - BGC GAL GLA n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 44 families.
1 2BOS - GLC NBU GAL GLA n/a n/a
2 1QNU - GLC GAL EMB GAL MEC n/a n/a
3 1CQF - BGC GAL GLA n/a n/a
4 1D1I - BGC GAL GLA n/a n/a
5 1D1K - GLC GAL GLA n/a n/a
6 1C4Q - BGC GAL GLA n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 2BOS - GLC NBU GAL GLA n/a n/a
2 1QNU - GLC GAL EMB GAL MEC n/a n/a
3 1CQF - BGC GAL GLA n/a n/a
4 1D1I - BGC GAL GLA n/a n/a
5 1D1K - GLC GAL GLA n/a n/a
6 1C4Q - BGC GAL GLA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC GAL GLA; Similar ligands found: 168
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GAL GLA 1 1
2 BGC BGC BGC BGC BGC BGC BGC BGC 0.924528 1
3 GLC GLC GLC GLC BGC GLC GLC 0.754717 1
4 MAN BMA BMA BMA BMA BMA BMA 0.754717 1
5 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.754717 1
6 BGC GAL NAG GAL 0.716418 0.733333
7 BGC BGC BGC BGC BGC BGC BGC 0.709091 1
8 BGC BGC BGC BGC BGC BGC 0.709091 1
9 BGC BGC BGC 0.709091 1
10 BGC BGC BGC BGC BGC 0.709091 1
11 GLC BGC BGC BGC 0.709091 1
12 BGC GAL GLA NGA GAL 0.676056 0.733333
13 BGC GAL NAG 0.661765 0.733333
14 BGC GAL GLA NGA 0.638889 0.733333
15 NAG GAL GAL 0.636364 0.733333
16 BGC GLC GLC 0.619048 1
17 GAL GLA 0.618182 1
18 MAN MAN MAN GLC 0.609375 1
19 BMA BMA BMA BMA GLA 0.597015 1
20 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.597015 1
21 MBG GAL 0.596491 0.942857
22 BGC GAL NGA GAL 0.591549 0.733333
23 BGC SGA 0.587302 0.66
24 BGC GLC GLC GLC 0.58209 1
25 GLC GLC GLC GLC GLC 0.58209 1
26 BGC GAL FUC GLA 0.577465 0.970588
27 BGC GLA GAL 0.571429 1
28 BQZ 0.566038 0.909091
29 BGC BGC BGC BGC 0.565217 1
30 GLC GAL NAG GAL FUC GLA 0.564706 0.717391
31 BGC GAL NAG GAL FUC 0.560976 0.717391
32 BGC GAL NAG NAG GAL GAL 0.554217 0.6875
33 G2F SHG BGC BGC 0.546875 0.891892
34 NAG GAL NAG GAL NAG GAL 0.546667 0.673469
35 GAL NAG GAL NAG GAL 0.546667 0.6875
36 NAG GAL NAG GAL 0.546667 0.6875
37 MGL GAL 0.542373 0.942857
38 BGC GAL NAG GAL FUC FUC 0.534884 0.702128
39 BGC BGC BGC XYS BGC XYS 0.533333 0.942857
40 GLC GAL BGC FUC 0.529412 0.970588
41 BGC GAL FUC 0.529412 0.970588
42 MAN MAN M6P 0.528571 0.785714
43 FUC GAL 0.52459 0.941176
44 MAN BMA BMA 0.523077 0.942857
45 BMA BMA BMA BMA 0.522388 0.941176
46 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.519481 0.942857
47 BGC BGC BGC BGC BGC XYS 0.519481 0.942857
48 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.519481 0.942857
49 BGC GAL NGA 0.513889 0.733333
50 GLC EDO GLC 0.507937 0.942857
51 BGC GLC AGL GLC GLC GLC 0.506329 0.717391
52 GLC GLC FRU 0.5 0.868421
53 GLC GAL NAG GAL FUC A2G 0.5 0.673469
54 NAG GAL 0.5 0.733333
55 BGC BGC XYS GAL 0.5 0.942857
56 BMA MAN MAN 0.492537 1
57 GLC GLC AC1 0.492537 0.744186
58 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.492537 0.970588
59 BGC XGP 0.492308 0.785714
60 BGC Z9D 0.492063 0.970588
61 BGC BGC BGC XYS XYS GAL GAL 0.487805 0.942857
62 GLC BGC G6D ACI 0.487805 0.733333
63 NAG GAL NAG 0.486842 0.6875
64 BGC BGC BGC XYS 0.486842 0.942857
65 GPM GLC 0.484848 0.767442
66 BGC FUC GAL NAG GAL 0.482759 0.717391
67 GAL NAG GAL 0.48 0.733333
68 G2F BGC BGC BGC BGC BGC 0.478261 0.868421
69 GAL SO4 GAL 0.478261 0.66
70 BGC 5VQ GAL GLA 0.477612 0.891892
71 NAG NAG BMA MAN 0.47619 0.634615
72 BGC BGC BGC XYS BGC XYS GAL 0.47619 0.942857
73 GCU BGC 0.469697 0.914286
74 BGC BGC BGC XYS BGC XYS XYS 0.468354 0.942857
75 MBG GLA 0.466667 0.942857
76 GLC GAL EMB GAL MEC 0.465909 0.622642
77 NAG BMA MAN MAN MAN MAN 0.465116 0.733333
78 GLC GLC GLC G6D ACI GLC GLC 0.465116 0.733333
79 GLC GLC G6D ACI 0.465116 0.702128
80 AHR FUB 0.464286 0.857143
81 GLC NBU GAL GLA 0.457143 0.846154
82 GLC BGC FUC GAL 0.457143 0.970588
83 BGC FUC GAL 0.457143 0.970588
84 MMA MAN MAN 0.457143 0.942857
85 BGC ZZ1 BGC 0.45679 0.767442
86 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.454545 0.942857
87 BGC BGC BGC XYS BGC XYS XYS GAL 0.454545 0.942857
88 BMA MAN NAG 0.454545 0.733333
89 GLC GLC AGL HMC 0.454545 0.717391
90 FRU BGC BGC BGC 0.450704 0.868421
91 RAM MAN GLA ABE RAM MAN GLA ABE 0.450549 0.868421
92 NAG NAG MAN MAN MAN 0.449438 0.6875
93 BGC DAF 0.448718 0.733333
94 MAN NAG GAL 0.447368 0.733333
95 OPM MAN MAN 0.447368 0.804878
96 GLC BGC BGC 0.445946 0.942857
97 G3I 0.444444 0.767442
98 G2I 0.444444 0.767442
99 LMT 0.444444 0.785714
100 GLC GLC AGL HMC GLC 0.444444 0.702128
101 AAO 0.444444 0.733333
102 LMU 0.444444 0.785714
103 GLC GLC AC1 GLC GLC GLC 0.444444 0.702128
104 BGC OXZ BGC 0.444444 0.6875
105 DMU 0.444444 0.785714
106 UMQ 0.444444 0.785714
107 GLC GLC G6D GLC ACI GLC 0.444444 0.702128
108 ARE 0.444444 0.733333
109 GTM BGC BGC 0.44 0.868421
110 GAL GLC GLD ACI 0.439024 0.733333
111 SOR GLC GLC 0.438356 0.970588
112 RR7 GLC 0.4375 0.942857
113 BGC GAL FUC A2G 0.436782 0.717391
114 BGC BGC XYS XYS GAL 0.435294 0.942857
115 A2G GAL 0.434783 0.733333
116 TVD GAL 0.434783 0.673469
117 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.434783 0.733333
118 XYS GLC GLC 0.432432 0.970588
119 NAG NAG BMA MAN NAG 0.431818 0.673469
120 BGC FUC GAL NAG 0.430233 0.717391
121 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.430108 0.733333
122 MAN MAN MAN 0.428571 0.970588
123 SGC BGC SGC BGC SGC BGC SGC BGC 0.428571 0.916667
124 GLC GLC GLC SGC PO4 GLC 0.426966 0.66
125 6UZ 0.426667 0.846154
126 LAG 0.426667 0.6
127 BMA NGT MAN MAN 0.425287 0.66
128 NAG GAL BGC GAL 0.425 0.733333
129 5QP 0.424242 0.885714
130 MAN IPD MAN 0.424242 0.785714
131 GLO GLC GLC 0.423077 0.942857
132 RAM MAN GLA ABE RAM MAN GLA 0.42268 0.868421
133 GAL FUC GAL 0.422535 0.970588
134 RZM 0.421875 0.688889
135 NAG BMA MAN MAN NAG GAL NAG GAL 0.421053 0.673469
136 10M 0.421053 0.733333
137 GLC GLC G6D ADH GLC GLC 0.421053 0.717391
138 MAN BMA MAN MAN MAN MAN MAN 0.418605 0.942857
139 BGC GAL NAG GAL SIA 0.418182 0.622642
140 IPD MAN 0.41791 0.738095
141 MGL SGC BGC BGC 0.417722 0.868421
142 NAG BMA 0.416667 0.653061
143 TXT 0.416667 0.767442
144 BGC BGC XYS BGC XYS XYS GAL 0.41573 0.942857
145 NPJ 0.415584 0.622642
146 MGC GAL 0.414286 0.702128
147 GLO GLC GLC GLC 0.4125 0.942857
148 NDG BMA MAN MAN NAG MAN MAN 0.41 0.6875
149 LSE 0.407895 0.6875
150 BMA MAN MAN MAN MAN 0.407407 0.942857
151 MAN MAN 0.40625 0.941176
152 ABL 0.405797 0.702128
153 RCB 0.405063 0.622642
154 K5B GMH GMH GLC 0.404762 0.804878
155 BGC 4MU BGC 0.404762 0.767442
156 FRU BMA 0.402985 0.842105
157 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.401961 0.6875
158 CM5 0.4 0.891892
159 GLC GLC GLC 0.4 0.942857
160 BGC GAL SIA NGA GAL 0.4 0.634615
161 BGC 4MU BGC BGC BGC 0.4 0.767442
162 QV4 0.4 0.733333
163 BGC G6D GLC ACI G6D ACI 0.4 0.702128
164 GLC GLC GLC DAF DAF 0.4 0.702128
165 BGC GAL GLA NGA GAL SIA 0.4 0.634615
166 GAL NAG FUC GAL 0.4 0.717391
167 BGC GLC AC1 GLC GLC GLC AC1 0.4 0.702128
168 NDG BMA MAN MAN NAG GAL NAG 0.4 0.673469
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC GAL GLA; Similar ligands found: 2
No: Ligand Similarity coefficient
1 GLC GAL GLA 0.9992
2 GAL BGC GLA 0.9922
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1C4Q; Ligand: BGC GAL GLA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1c4q.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1C4Q; Ligand: BGC GAL GLA; 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: 1c4q.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1C4Q; Ligand: BGC GAL GLA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1c4q.bio1) has 80 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1C4Q; Ligand: BGC GAL GLA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1c4q.bio1) has 65 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1C4Q; Ligand: BGC GAL GLA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1c4q.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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