Receptor
PDB id Resolution Class Description Source Keywords
1LLR 1.46 Å NON-ENZYME: TOXIN_VIRAL CHOLERA TOXIN B-PENTAMER WITH LIGAND BMSC-0012 VIBRIO CHOLERAE ENTEROTOXIN RECEPTOR B-PENTAMER TOXIN
Ref.: CHARACTERIZATION AND CRYSTAL STRUCTURE OF A HIGH-AF PENTAVALENT RECEPTOR-BINDING INHIBITOR FOR CHOLERA E. COLI HEAT-LABILE ENTEROTOXIN. J.AM.CHEM.SOC. V. 124 8818 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FNG LNQ D:104;
E:104;
F:104;
G:104;
H:104;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 submit data
644.631 n/a O=[N+...
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: FNG LNQ; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 FNG LNQ 1 1
2 BV4 0.666667 0.915663
3 BV1 0.594595 0.925926
4 A32 0.588785 0.875
5 15B 0.587156 0.8875
6 J15 0.587156 0.8875
7 A24 0.566038 0.898734
8 BV2 0.560345 0.86747
9 BV3 0.543307 0.915663
10 1DM 0.482143 0.8875
Similar Ligands (3D)
Ligand no: 1; Ligand: FNG LNQ; 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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