Receptor
PDB id Resolution Class Description Source Keywords
1CT1 2.3 Å NON-ENZYME: TOXIN_VIRAL CHOLERA TOXIN B-PENTAMER MUTANT G33R BOUND TO RECEPTOR PENTA VIBRIO CHOLERAE ENTEROTOXIN TOXIN-RECEPTOR COMPLEX OLIGOSACCHARIDE
Ref.: STRUCTURAL STUDIES OF RECEPTOR BINDING BY CHOLERA T MUTANTS. PROTEIN SCI. V. 6 1516 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL H:104;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
BGC GAL SIA NGA GAL A:1;
B:1;
 Valid;
Valid;
 none;
none;
 submit data
997.88 n/a O=C(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: BGC GAL SIA NGA GAL; Similar ligands found: 61
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GAL SIA NGA GAL 1 1
2 BGC GAL SIA NGA GAL SIA 0.917431 1
3 BGC GAL SIA NGA GAL FUC 0.841667 1
4 SIA GAL NGA GAL 0.834862 1
5 BGC GAL SIA NAG 0.830357 1
6 GAL NGA GAL SIA 0.818182 1
7 BGC GAL GLA NGA GAL SIA 0.794872 1
8 GAL SIA NGA GAL SIA 0.769912 1
9 BGC GAL SIA NGA SIA 0.738095 0.981132
10 GAL NGA GAL SIA SIA 0.725806 0.981132
11 GAL SIA NGA GAL 0.724138 0.981132
12 GAL SIA NGA GAL SIA SIA 0.690476 0.981132
13 BGC GAL SIA SIA 0.674797 0.981132
14 GAL SIA NGA 0.663793 1
15 GLC GAL NGC 0.65812 0.924528
16 BGC CEQ GAL SLB NGA GAL SIA SIA 0.652482 0.83871
17 BGC GAL SIA 0.649573 0.943396
18 BGC 18C GAL SIA NGA GAL 0.642384 0.83871
19 NAG GAL SIA 0.641026 1
20 A2G GAL SIA 0.632479 1
21 BGC GAL NAG GAL SIA 0.630769 0.981132
22 GAL NAG FUC GAL SIA 0.603053 1
23 GAL NAG GAL SIA 0.6 0.981132
24 NAG GAL NGC 0.592 0.962264
25 NAG GAL SIA SIA 0.582677 0.981132
26 NAG FUC GAL SIA 0.581395 1
27 MAG FUC GAL SIA 0.581395 0.962264
28 NGS GAL SIA 0.578125 0.787879
29 NGA GAL SIA 0.576 0.980769
30 NDG GAL SIA SIA 0.55814 0.945455
31 BGC GAL NAG GAL 0.554545 0.865385
32 NAG GAL NAG GAL SIA 0.551471 0.981132
33 BGC GAL NGA GAL 0.550459 0.865385
34 BGC GAL GLA NGA GAL 0.548673 0.865385
35 NAG 2FG SIA 0.547619 0.928571
36 NGA POL GAL NGC AZI 0.532847 0.784615
37 2FG SIA 0.529915 0.892857
38 NGS FUC GLA SIA 0.528571 0.787879
39 CEQ BGC NGA GAL SIA SIA 0.526316 0.8
40 NAG GAL PKM 0.523077 0.981132
41 Z3Q GAL 5N6 0.518248 0.83871
42 BGC 16C GAL SIA 0.506579 0.83871
43 GAL 5N6 0.5 0.962264
44 NAG GAL 5N6 0.5 0.962963
45 GAL SIA SIA 0.496063 0.981132
46 BGC 18C GAL SIA 0.490323 0.83871
47 MBG NGC 0.483607 0.907407
48 BGC GAL NAG GAL FUC 0.472 0.884615
49 GLC GAL NAG GAL FUC GLA 0.465116 0.884615
50 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.456954 0.945455
51 C4W NAG FUC BMA MAN NAG GAL SIA 0.450617 0.852459
52 BGC GAL GLA NGA 0.45 0.865385
53 BGC GAL NAG GAL FUC FUC 0.446154 0.903846
54 BGC GAL NAG 0.444444 0.865385
55 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.44186 0.852459
56 GAL SIA 0.429752 0.924528
57 GLC GAL NAG GAL FUC A2G 0.426471 0.942308
58 SIA CMO 0.423423 0.87037
59 BGC GAL NGA 0.422414 0.865385
60 BGC GAL NAG NAG GAL GAL 0.412214 0.923077
61 BGC GAL GLA 0.4 0.634615
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC GAL SIA NGA 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 : 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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