Receptor
PDB id Resolution Class Description Source Keywords
6ial 1.45 Å NON-ENZYME: TOXIN_VIRAL PORCINE E.COLI HEAT-LABILE ENTEROTOXIN B-PENTAMER IN COMPLEX LACTO-N-NEOHEXAOSE ESCHERICHIA COLI TOXIN PORCINE HEAT-LABILE ENTEROTOXIN ETEC E.COLI LECTICOMPLEX X-RAY CRYSTAL STRUCTURE CARBOHYDRATE PROTEIN-CARINTERACTION LIGAND LACTO-N-NEOHEXAOSE
Ref.: SPECIFICITY OFESCHERICHIA COLIHEAT-LABILE ENTEROTOX INVESTIGATED BY SINGLE-SITE MUTAGENESIS AND CRYSTAL INT J MOL SCI V. 20 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL D:202;
D:201;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
NA F:201;
H:203;
E:201;
D:203;
G:202;
E:204;
D:204;
H:201;
E:203;
F:202;
H:202;
G:201;
E:202;
D:205;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
22.99 Na [Na+]
CA B:201;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
BGC GAL NAG NAG GAL GAL K:1;
L:1;
 Valid;
Valid;
 none;
none;
 Kd = 5 mM
1072.97 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JQY 2.14 Å NON-ENZYME: TOXIN_VIRAL HEAT-LABILE ENTEROTOXIN B-PENTAMER WITH LIGAND BMSC-0010 ESCHERICHIA COLI ENTEROTOXIN RECEPTOR LIGAND B-PENTAMER TOXIN
Ref.: ANCHOR-BASED DESIGN OF IMPROVED CHOLERA TOXIN AND E HEAT-LABILE ENTEROTOXIN RECEPTOR BINDING ANTAGONIST DISPLAY MULTIPLE BINDING MODES. CHEM.BIOL. V. 9 215 2002
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 1DJR - GLA BEZ n/a n/a
2 1FD7 ic50 = 14 mM AI1 C20 H23 N O7 c1ccc(cc1)....
3 2XRS - GAL NAG GAL n/a n/a
4 1EFI ic50 = 12 mM GAT C12 H17 N O6 c1cc(ccc1N....
5 1JQY Ki = 12 uM A32 C20 H29 N3 O10 c1c(cc(cc1....
6 1PZI Kd = 60 uM 1DM C24 H36 N4 O11 c1c(cc(cc1....
7 2XRQ - BGC GAL SIA NGA GAL n/a n/a
8 1EEF ic50 = 1.2 mM GLA C6 H12 O6 C([C@@H]1[....
9 6IAL Kd = 5 mM BGC GAL NAG NAG GAL GAL n/a n/a
10 1LT6 - GAA C12 H15 N O8 c1cc(cc(c1....
11 5LZI - 7BQ C32 H46 N6 O15 CC(=O)N[C@....
12 1LT5 - YIO GAL n/a n/a
70% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 44 families.
1 1DJR - GLA BEZ n/a n/a
2 1FD7 ic50 = 14 mM AI1 C20 H23 N O7 c1ccc(cc1)....
3 2XRS - GAL NAG GAL n/a n/a
4 1EFI ic50 = 12 mM GAT C12 H17 N O6 c1cc(ccc1N....
5 1JQY Ki = 12 uM A32 C20 H29 N3 O10 c1c(cc(cc1....
6 1PZI Kd = 60 uM 1DM C24 H36 N4 O11 c1c(cc(cc1....
7 2XRQ - BGC GAL SIA NGA GAL n/a n/a
8 1EEF ic50 = 1.2 mM GLA C6 H12 O6 C([C@@H]1[....
9 6IAL Kd = 5 mM BGC GAL NAG NAG GAL GAL n/a n/a
10 1LT6 - GAA C12 H15 N O8 c1cc(cc(c1....
11 5LZI - 7BQ C32 H46 N6 O15 CC(=O)N[C@....
12 1LT5 - YIO GAL n/a n/a
13 5LZJ - 7BT C20 H29 N O9 COc1cc(cc(....
14 5ELB Kd = 1.1 mM GAL NDG FUC FUC n/a n/a
15 1JR0 Kd = 12 uM A24 C19 H27 N3 O10 c1c(cc(cc1....
16 6HJD Kd = 10 mM NDG FUC GAL n/a n/a
17 5ELE - NDG GAL FUC A2G FUC n/a n/a
18 3EFX - BGC FUC GAL FUC A2G n/a n/a
19 1RF2 ic50 = 17 uM BV4 C79 H123 N15 O32 c1c(cc(cc1....
20 5ELD Kd = 2.19 mM NDG GAL FUC A2G FUC n/a n/a
21 1PZJ ic50 = 0.32 mM 15B C23 H37 N5 O9 c1c(cc(cc1....
22 1G8Z - GAL C6 H12 O6 C([C@@H]1[....
23 1CT1 - BGC GAL SIA NGA GAL n/a n/a
24 5LZG - 7BN C24 H39 N5 O14 CC(=O)N[C@....
25 5ELF Kd = 4.57 mM BGC FUC GAL FUC A2G n/a n/a
26 1LLR - FNG LNQ n/a n/a
27 1RCV ic50 = 29 uM BV1 C50 H72 N10 O20 c1c(cc(cc1....
28 6HMW - FUL C6 H12 O5 C[C@H]1[C@....
29 1MD2 Kd ~ 40 nM 233 C14 H26 N2 O8 COC(=O)NCC....
30 1PZK ic50 = 0.2 mM J12 C29 H43 N5 O8 S c1cc(sc1)C....
31 1RDP ic50 = 9 uM BV3 C63 H91 N15 O26 c1c(cc(cc1....
32 1RD9 ic50 = 13 uM BV2 C51 H79 N11 O22 c1c(cc(cc1....
33 3CHB - BGC GAL SIA NGA GAL n/a n/a
34 1EEI ic50 = 0.7 mM GAA C12 H15 N O8 c1cc(cc(c1....
35 2CHB - GAL SIA NGA GAL n/a n/a
36 6HMY - FUC C6 H12 O5 C[C@H]1[C@....
37 5ELC Kd = 1.5 mM GAL NAG FUC FUC n/a n/a
50% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 1DJR - GLA BEZ n/a n/a
2 1FD7 ic50 = 14 mM AI1 C20 H23 N O7 c1ccc(cc1)....
3 2XRS - GAL NAG GAL n/a n/a
4 1EFI ic50 = 12 mM GAT C12 H17 N O6 c1cc(ccc1N....
5 1JQY Ki = 12 uM A32 C20 H29 N3 O10 c1c(cc(cc1....
6 1PZI Kd = 60 uM 1DM C24 H36 N4 O11 c1c(cc(cc1....
7 2XRQ - BGC GAL SIA NGA GAL n/a n/a
8 1EEF ic50 = 1.2 mM GLA C6 H12 O6 C([C@@H]1[....
9 6IAL Kd = 5 mM BGC GAL NAG NAG GAL GAL n/a n/a
10 1LT6 - GAA C12 H15 N O8 c1cc(cc(c1....
11 5LZI - 7BQ C32 H46 N6 O15 CC(=O)N[C@....
12 1LT5 - YIO GAL n/a n/a
13 5LZJ - 7BT C20 H29 N O9 COc1cc(cc(....
14 5ELB Kd = 1.1 mM GAL NDG FUC FUC n/a n/a
15 1JR0 Kd = 12 uM A24 C19 H27 N3 O10 c1c(cc(cc1....
16 6HJD Kd = 10 mM NDG FUC GAL n/a n/a
17 5ELE - NDG GAL FUC A2G FUC n/a n/a
18 3EFX - BGC FUC GAL FUC A2G n/a n/a
19 1RF2 ic50 = 17 uM BV4 C79 H123 N15 O32 c1c(cc(cc1....
20 5ELD Kd = 2.19 mM NDG GAL FUC A2G FUC n/a n/a
21 1PZJ ic50 = 0.32 mM 15B C23 H37 N5 O9 c1c(cc(cc1....
22 1G8Z - GAL C6 H12 O6 C([C@@H]1[....
23 1CT1 - BGC GAL SIA NGA GAL n/a n/a
24 5LZG - 7BN C24 H39 N5 O14 CC(=O)N[C@....
25 5ELF Kd = 4.57 mM BGC FUC GAL FUC A2G n/a n/a
26 1LLR - FNG LNQ n/a n/a
27 1RCV ic50 = 29 uM BV1 C50 H72 N10 O20 c1c(cc(cc1....
28 6HMW - FUL C6 H12 O5 C[C@H]1[C@....
29 1MD2 Kd ~ 40 nM 233 C14 H26 N2 O8 COC(=O)NCC....
30 1PZK ic50 = 0.2 mM J12 C29 H43 N5 O8 S c1cc(sc1)C....
31 1RDP ic50 = 9 uM BV3 C63 H91 N15 O26 c1c(cc(cc1....
32 1RD9 ic50 = 13 uM BV2 C51 H79 N11 O22 c1c(cc(cc1....
33 3CHB - BGC GAL SIA NGA GAL n/a n/a
34 1EEI ic50 = 0.7 mM GAA C12 H15 N O8 c1cc(cc(c1....
35 2CHB - GAL SIA NGA GAL n/a n/a
36 6HMY - FUC C6 H12 O5 C[C@H]1[C@....
37 5ELC Kd = 1.5 mM GAL NAG FUC FUC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC GAL NAG NAG GAL GAL; Similar ligands found: 132
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GAL NAG NAG GAL GAL 1 1
2 NAG NAG MAN MAN MAN 0.72043 1
3 NAG BMA MAN MAN NAG GAL NAG GAL 0.693878 0.979592
4 NAG GAL NAG GAL NAG GAL 0.670455 0.979592
5 GAL NAG GAL NAG GAL 0.670455 1
6 NAG GAL NAG GAL 0.670455 1
7 NDG BMA MAN MAN NAG GAL NAG 0.660194 0.979592
8 BGC GAL GLA NGA 0.655556 0.9375
9 BGC GAL NAG 0.655172 0.9375
10 NAG NAG BMA MAN MAN NAG GAL NAG 0.653846 0.979592
11 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.641509 1
12 BGC GAL NAG GAL 0.640449 0.9375
13 GAL NAG GAL 0.632184 0.9375
14 BGC GAL GLA NGA GAL 0.630435 0.9375
15 MAN NAG GAL 0.602273 0.9375
16 NAG BMA MAN MAN MAN MAN 0.602041 0.9375
17 BMA MAN MAN NAG GAL NAG 0.601942 1
18 NAG NAG BMA MAN MAN MAN MAN 0.6 0.923077
19 BGC FUC GAL NAG GAL 0.6 0.958333
20 NDG BMA MAN MAN NAG MAN MAN 0.592593 1
21 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.582524 0.9375
22 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.576923 0.9375
23 BGC GAL NGA 0.573034 0.9375
24 NAG NAG FUL BMA MAN MAN NAG GAL 0.568965 0.90566
25 NAG NAG BMA MAN 0.565657 0.923077
26 BGC GAL NGA GAL 0.565217 0.9375
27 NAG GAL GAL 0.561798 0.9375
28 BGC GAL NAG GAL SIA 0.558333 0.90566
29 BGC GAL GLA 0.554217 0.6875
30 NAG GAL NAG 0.548387 1
31 BGC BGC BGC BGC BGC BGC BGC BGC 0.546512 0.6875
32 BGC GAL NAG GAL FUC 0.543689 0.958333
33 NAG NAG BMA MAN MAN NAG NAG 0.539823 0.90566
34 NAG NAG BMA MAN NAG 0.539216 0.979592
35 BGC GAL NAG GAL FUC FUC 0.537736 0.938776
36 C4W NAG FUC BMA MAN MAN NAG 0.53719 0.923077
37 C4W NAG FUC BMA MAN 0.536364 0.923077
38 GLC GAL NAG GAL FUC GLA 0.53271 0.958333
39 BGC GLC GLC 0.528736 0.6875
40 1GN ACY GAL 1GN BGC ACY GAL BGC 0.524272 1
41 C4W NAG FUC BMA MAN MAN NAG GAL NAG 0.524194 0.827586
42 GLC GAL NAG GAL FUC A2G 0.522523 0.979592
43 GLC GLC GLC GLC GLC 0.522222 0.6875
44 BGC GLC GLC GLC 0.522222 0.6875
45 NAG NAG BMA 0.520833 0.923077
46 A2G GAL NAG 0.520833 1
47 NAG GAL 0.511628 0.9375
48 NAG GAL BGC GAL 0.510417 0.9375
49 C4W NAG FUC BMA MAN MAN NAG NAG 0.495935 0.923077
50 C4W NAG FUC BMA 0.495327 0.923077
51 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.493976 0.6875
52 GLC GLC GLC GLC BGC GLC GLC 0.493976 0.6875
53 MAN BMA BMA BMA BMA BMA BMA 0.493976 0.6875
54 ALA ASN LYS NAG NAG BMA MAN MAN NAG NAG 0.491803 0.888889
55 NAG ASN NAG BMA MAN MAN NAG NAG 0.491803 0.872727
56 BMA MAN NAG 0.489583 0.9375
57 NAG NAG NAG NAG NAG NAG NAG NAG 0.48913 0.979592
58 NAG NAG NAG NAG NAG 0.48913 0.979592
59 NAG NAG NAG NAG NAG NAG 0.48913 0.979592
60 NDG NAG NAG NAG NAG 0.48913 0.979592
61 GAL NAG 0.488889 0.9375
62 BMA BMA BMA BMA GLA 0.483871 0.6875
63 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.483871 0.6875
64 NAG GAL NAG GAL SIA 0.47619 0.90566
65 MAN MAN MAN NAG NAG 0.475728 1
66 C4W NAG FUC BMA MAN NAG GAL 0.475 0.827586
67 YZ0 MAN MAN NAG MAN 0.472222 0.938776
68 BGC GAL FUC A2G 0.471698 0.958333
69 BGC FUC GAL NAG 0.466667 0.958333
70 NAG NAG NAG TMX 0.464646 0.827586
71 TVD GAL 0.460674 0.979592
72 BGC BGC BGC XYS 0.454545 0.66
73 BMA Z4Y NAG 0.451923 0.918367
74 NAG NAG BMA BMA 0.451923 0.888889
75 BGC BGC BGC BGC BGC XYS 0.45098 0.66
76 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.45098 0.66
77 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.45098 0.66
78 C4W NAG FUC BMA MAN NAG 0.45082 0.923077
79 NAG G6S 0.44898 0.71875
80 BGC BGC BGC BGC 0.447917 0.6875
81 GDL NAG 0.445652 1
82 Z3Q NGA 0.445545 0.813559
83 BGC BGC BGC XYS BGC XYS 0.445545 0.66
84 A2G THR GAL NAG 0.445455 0.941176
85 BGC BGC BGC XYS XYS GAL GAL 0.443396 0.66
86 GLC GAL EMB GAL MEC 0.441441 0.77193
87 NGA THR GAL NAG 0.441441 0.941176
88 MBG A2G 0.44086 0.938776
89 MMA MAN MAN 0.430108 0.693878
90 MAN BMA MAN MAN MAN MAN MAN 0.429907 0.693878
91 NDG GLA GLC NAG GLC RAM 0.429752 0.979592
92 NDG NAG GLA NAG GLC RAM 0.428571 0.979592
93 A2G GAL 0.428571 0.9375
94 GAL NAG FUC GAL 0.428571 0.958333
95 NDG GLA NAG GLC RAM 0.428571 0.979592
96 BGC BGC BGC XYS BGC XYS XYS 0.427184 0.66
97 NAG NAG NAG NAG 0.425743 0.90566
98 NAG NAG NAG 0.425743 0.90566
99 NAG NAG NAG NAG NAG NAG NAG 0.425743 0.90566
100 BMA MAN MAN 0.423913 0.6875
101 BGC GAL SIA 0.423729 0.867925
102 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.423358 0.872727
103 BGC GAL GLA NGA GAL SIA 0.423077 0.923077
104 BMA NGT MAN MAN 0.422018 0.661017
105 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.419643 0.66
106 BGC BGC BGC XYS BGC XYS XYS GAL 0.419643 0.66
107 YZ0 MAN Z4Y NAG MAN 0.418033 0.884615
108 BGC GAL FUC GLA 0.415842 0.708333
109 BGC GLC AGL GLC GLC GLC 0.415094 0.88
110 MBG NAG 0.414894 0.938776
111 BMA BMA BMA BMA 0.414894 0.6875
112 BGC GAL SIA NGA GAL 0.412214 0.923077
113 NAG GAL FUC GLA 0.411215 0.958333
114 NAG NOJ NAG NAG 0.409524 0.857143
115 NAG NOJ NAG 0.409524 0.872727
116 BGC BGC BGC XYS BGC XYS GAL 0.409091 0.66
117 MAN NAG 0.408602 0.9375
118 NAG GCU NAG GCD 0.408333 0.888889
119 GLC GAL BGC FUC 0.40625 0.708333
120 BGC GAL FUC 0.40625 0.708333
121 BGC GAL SIA NAG 0.40625 0.923077
122 BGC BGC XYS GAL 0.405941 0.66
123 GLC BGC BGC BGC 0.404494 0.6875
124 BGC BGC BGC BGC BGC 0.404494 0.6875
125 BGC BGC BGC BGC BGC BGC 0.404494 0.6875
126 BGC BGC BGC BGC BGC BGC BGC 0.404494 0.6875
127 BGC BGC BGC 0.404494 0.6875
128 GAL NGA A2G 0.40404 1
129 BGC BGC XYS XYS GAL 0.40367 0.66
130 MGL GAL 0.402299 0.693878
131 UMG 0.4 0.857143
132 NAG BMA 0.4 0.846154
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC GAL NAG NAG GAL GAL; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JQY; Ligand: A32; 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: 1jqy.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1JQY; Ligand: A32; 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: 1jqy.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1JQY; Ligand: A32; 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: 1jqy.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1JQY; Ligand: A32; 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: 1jqy.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1JQY; Ligand: A32; 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: 1jqy.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1jqy.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1jqy.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1jqy.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 1jqy.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1jqy.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 1jqy.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 1jqy.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 1jqy.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 1jqy.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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