Receptor
PDB id Resolution Class Description Source Keywords
1JR0 1.3 Å NON-ENZYME: TOXIN_VIRAL CHOLERA TOXIN B-PENTAMER WITH LIGAND BMSC-0011 VIBRIO CHOLERAE ENTEROTOXIN RECEPTOR 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A24 D:104;
E:104;
F:104;
G:104;
H:104;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 Kd = 12 uM
457.432 C19 H27 N3 O10 c1c(c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MD2 1.45 Å NON-ENZYME: TOXIN_VIRAL CHOLERA TOXIN B-PENTAMER WITH DECAVALENT LIGAND BMSC-0013 VIBRIO CHOLERAE MULTIVALENT INHIBITOR TOXIN TOXIN
Ref.: SOLUTION AND CRYSTALLOGRAPHIC STUDIES OF BRANCHED MULTIVALENT LIGANDS THAT INHIBIT THE RECEPTOR-BINDI CHOLERA TOXIN. J.AM.CHEM.SOC. V. 124 12991 2002
Members (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 5LZJ - 7BT C20 H29 N O9 COc1cc(cc(....
2 5ELB Kd = 1.1 mM GAL NDG FUC FUC n/a n/a
3 1JR0 Kd = 12 uM A24 C19 H27 N3 O10 c1c(cc(cc1....
4 6HJD Kd = 10 mM NDG FUC GAL n/a n/a
5 5ELE - NDG GAL FUC A2G FUC n/a n/a
6 3EFX - BGC FUC GAL FUC A2G n/a n/a
7 1RF2 ic50 = 17 uM BV4 C79 H123 N15 O32 c1c(cc(cc1....
8 5ELD Kd = 2.19 mM NDG GAL FUC A2G FUC n/a n/a
9 1PZJ ic50 = 0.32 mM 15B C23 H37 N5 O9 c1c(cc(cc1....
10 1G8Z - GAL C6 H12 O6 C([C@@H]1[....
11 1CT1 - BGC GAL SIA NGA GAL n/a n/a
12 5LZG - 7BN C24 H39 N5 O14 CC(=O)N[C@....
13 5ELF Kd = 4.57 mM BGC FUC GAL FUC A2G n/a n/a
14 1LLR - FNG LNQ n/a n/a
15 1RCV ic50 = 29 uM BV1 C50 H72 N10 O20 c1c(cc(cc1....
16 6HMW - FUL C6 H12 O5 C[C@H]1[C@....
17 1MD2 Kd ~ 40 nM 233 C14 H26 N2 O8 COC(=O)NCC....
18 1PZK ic50 = 0.2 mM J12 C29 H43 N5 O8 S c1cc(sc1)C....
19 1RDP ic50 = 9 uM BV3 C63 H91 N15 O26 c1c(cc(cc1....
20 1RD9 ic50 = 13 uM BV2 C51 H79 N11 O22 c1c(cc(cc1....
21 3CHB - BGC GAL SIA NGA GAL n/a n/a
22 1EEI ic50 = 0.7 mM GAA C12 H15 N O8 c1cc(cc(c1....
23 2CHB - GAL SIA NGA GAL n/a n/a
24 6HMY - FUC C6 H12 O5 C[C@H]1[C@....
25 5ELC Kd = 1.5 mM GAL NAG FUC FUC 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: A24; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 A24 1 1
2 A32 0.837209 0.973333
3 J15 0.694737 0.960526
4 15B 0.694737 0.960526
5 1DM 0.692308 0.986667
6 BV1 0.666667 0.925
7 BV2 0.640777 0.936709
8 FNG LNQ 0.566038 0.898734
9 BV3 0.559322 0.891566
10 BV4 0.519685 0.891566
11 PNG 0.425287 0.689189
12 147 0.425287 0.689189
13 PNA 0.425287 0.689189
14 MBE 0.425287 0.689189
15 PNW 0.425287 0.689189
16 NBZ GLA 0.425287 0.689189
17 GLA NPO 0.425287 0.689189
18 GAA 0.422222 0.702703
19 J12 0.416 0.768293
Similar Ligands (3D)
Ligand no: 1; Ligand: A24; 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 : 1MD2; Ligand: 233; 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: 1md2.bio1) has 56 residues
No: Leader PDB Ligand Sequence Similarity
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