Receptor
PDB id Resolution Class Description Source Keywords
1FD7 1.8 Å NON-ENZYME: TOXIN_VIRAL HEAT-LABILE ENTEROTOXIN B-PENTAMER WITH BOUND LIGAND BMSC001 ESCHERICHIA COLI ENTEROTOXIN RECEPTOR LIGAND B-PENTAMER
Ref.: EXPLORATION OF THE GM1 RECEPTOR-BINDING SITE OF HEAT-LABILE ENTEROTOXIN AND CHOLERA TOXIN BY PHENYL-RING-CONTAINING GALACTOSE DERIVATIVES. ACTA CRYSTALLOGR.,SECT.D V. 57 201 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AI1 D:104;
E:104;
F:104;
G:104;
H:104;
L:104;
M:104;
N:104;
O:104;
P:104;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 ic50 = 14 mM
389.399 C20 H23 N O7 c1ccc...
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: AI1; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 AI1 1 1
2 GLA BEZ 0.611111 0.755556
3 56N 0.5 0.75
4 GAA 0.468354 0.6
5 3X8 0.454545 0.755556
6 8VW 0.424242 0.763636
7 6GR 0.419753 0.73913
8 GLA I06 0.418367 0.709677
9 GAT 0.413333 0.787234
10 GAL PHB 0.410256 0.772727
11 147 0.4 0.610169
12 PNG 0.4 0.610169
13 MBE 0.4 0.610169
14 PNA 0.4 0.610169
15 PNW 0.4 0.610169
16 NBZ GLA 0.4 0.610169
17 GLA NPO 0.4 0.610169
Similar Ligands (3D)
Ligand no: 1; Ligand: AI1; 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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