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 PENTASACCHARIDE VIBRIO CHOLERAE ENTEROTOXIN TOXIN/RECEPTOR COMPLEX OLIGOSACCHARIDE
Ref.: STRUCTURAL STUDIES OF RECEPTOR BINDING BY CHOLERA TOXIN 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-]
GAL NGA GAL BGC SIA F:104;
G:104;
Valid;
Valid;
none;
none;
submit data
997.88 n/a O=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
Ref.: SOLUTION AND CRYSTALLOGRAPHIC STUDIES OF BRANCHED MULTIVALENT LIGANDS THAT INHIBIT THE RECEPTOR-BINDING OF CHOLERA TOXIN. J.AM.CHEM.SOC. V. 124 12991 2002
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 56 families.
1 1LLR - FNG LNQ n/a n/a
2 1RCV ic50 = 29 uM BV1 C50 H72 N10 O20 c1c(cc(cc1....
3 1JR0 Kd = 12 uM A24 C19 H27 N3 O10 c1c(cc(cc1....
4 3EFX - BGC FUC GAL FUC A2G n/a n/a
5 1RF2 ic50 = 17 uM BV4 C79 H123 N15 O32 c1c(cc(cc1....
6 1MD2 Kd ~ 40 nM 233 C14 H26 N2 O8 COC(=O)NCC....
7 1PZK ic50 = 0.2 mM J12 C29 H43 N5 O8 S c1cc(sc1)C....
8 1RDP ic50 = 9 uM BV3 C63 H91 N15 O26 c1c(cc(cc1....
9 1RD9 ic50 = 13 uM BV2 C51 H79 N11 O22 c1c(cc(cc1....
10 3CHB - GAL NGA GAL BGC SIA n/a n/a
11 1EEI ic50 = 0.7 mM GAA C12 H15 N O8 c1cc(cc(c1....
12 1PZJ ic50 = 0.32 mM 15B C23 H37 N5 O9 c1c(cc(cc1....
13 2CHB - GAL NGA GAL SIA n/a n/a
14 1G8Z - GAL C6 H12 O6 C(C1C(C(C(....
15 1CT1 - GAL NGA GAL BGC SIA n/a n/a
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 37 families.
1 1DJR - GLA BEZ n/a n/a
2 1LT6 - GAA C12 H15 N O8 c1cc(cc(c1....
3 1FD7 ic50 = 14 mM AI1 C20 H23 N O7 c1ccc(cc1)....
4 2XRS - GAL NAG GAL n/a n/a
5 1LT5 - TDG C12 H22 O10 S C(C1C(C(C(....
6 1EFI ic50 = 12 mM GAT C12 H17 N O6 c1cc(ccc1N....
7 1JQY Ki = 12 uM A32 C20 H29 N3 O10 c1c(cc(cc1....
8 1PZI Kd = 60 uM 1DM C24 H36 N4 O11 c1c(cc(cc1....
9 2XRQ - GAL NGA GAL BGC SIA n/a n/a
10 1EEF ic50 = 1.2 mM GLA C6 H12 O6 C(C1C(C(C(....
11 1LLR - FNG LNQ n/a n/a
12 1RCV ic50 = 29 uM BV1 C50 H72 N10 O20 c1c(cc(cc1....
13 1JR0 Kd = 12 uM A24 C19 H27 N3 O10 c1c(cc(cc1....
14 3EFX - BGC FUC GAL FUC A2G n/a n/a
15 1RF2 ic50 = 17 uM BV4 C79 H123 N15 O32 c1c(cc(cc1....
16 1MD2 Kd ~ 40 nM 233 C14 H26 N2 O8 COC(=O)NCC....
17 1PZK ic50 = 0.2 mM J12 C29 H43 N5 O8 S c1cc(sc1)C....
18 1RDP ic50 = 9 uM BV3 C63 H91 N15 O26 c1c(cc(cc1....
19 1RD9 ic50 = 13 uM BV2 C51 H79 N11 O22 c1c(cc(cc1....
20 3CHB - GAL NGA GAL BGC SIA n/a n/a
21 1EEI ic50 = 0.7 mM GAA C12 H15 N O8 c1cc(cc(c1....
22 1PZJ ic50 = 0.32 mM 15B C23 H37 N5 O9 c1c(cc(cc1....
23 2CHB - GAL NGA GAL SIA n/a n/a
24 1G8Z - GAL C6 H12 O6 C(C1C(C(C(....
25 1CT1 - GAL NGA GAL BGC SIA n/a n/a
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 1DJR - GLA BEZ n/a n/a
2 1LT6 - GAA C12 H15 N O8 c1cc(cc(c1....
3 1FD7 ic50 = 14 mM AI1 C20 H23 N O7 c1ccc(cc1)....
4 2XRS - GAL NAG GAL n/a n/a
5 1LT5 - TDG C12 H22 O10 S C(C1C(C(C(....
6 1EFI ic50 = 12 mM GAT C12 H17 N O6 c1cc(ccc1N....
7 1JQY Ki = 12 uM A32 C20 H29 N3 O10 c1c(cc(cc1....
8 1PZI Kd = 60 uM 1DM C24 H36 N4 O11 c1c(cc(cc1....
9 2XRQ - GAL NGA GAL BGC SIA n/a n/a
10 1EEF ic50 = 1.2 mM GLA C6 H12 O6 C(C1C(C(C(....
11 1LLR - FNG LNQ n/a n/a
12 1RCV ic50 = 29 uM BV1 C50 H72 N10 O20 c1c(cc(cc1....
13 1JR0 Kd = 12 uM A24 C19 H27 N3 O10 c1c(cc(cc1....
14 3EFX - BGC FUC GAL FUC A2G n/a n/a
15 1RF2 ic50 = 17 uM BV4 C79 H123 N15 O32 c1c(cc(cc1....
16 1MD2 Kd ~ 40 nM 233 C14 H26 N2 O8 COC(=O)NCC....
17 1PZK ic50 = 0.2 mM J12 C29 H43 N5 O8 S c1cc(sc1)C....
18 1RDP ic50 = 9 uM BV3 C63 H91 N15 O26 c1c(cc(cc1....
19 1RD9 ic50 = 13 uM BV2 C51 H79 N11 O22 c1c(cc(cc1....
20 3CHB - GAL NGA GAL BGC SIA n/a n/a
21 1EEI ic50 = 0.7 mM GAA C12 H15 N O8 c1cc(cc(c1....
22 1PZJ ic50 = 0.32 mM 15B C23 H37 N5 O9 c1c(cc(cc1....
23 2CHB - GAL NGA GAL SIA n/a n/a
24 1G8Z - GAL C6 H12 O6 C(C1C(C(C(....
25 1CT1 - GAL NGA GAL BGC SIA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL NGA GAL BGC SIA; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL NGA SIA GAL BGC 1 1
2 GAL NGA GAL BGC SIA 1 1
3 BGC GAL SIA SIA GAL NGA 0.917431 1
4 GAL BGC GAL SIA NGA SIA 0.917431 1
5 GAL NGA GAL SIA 0.818182 1
6 GAL SIA NGA GAL SIA 0.769912 1
7 SIA GAL GLC 0.761468 0.961538
8 GAL BGC SIA 0.761468 0.961538
9 GLA GLC SIA 0.761468 0.961538
10 SIA GAL BGC 0.761468 0.961538
11 SIA BGC GAL 0.761468 0.961538
12 BGC GAL SIA 0.761468 0.961538
13 BGC SIA GAL 0.761468 0.961538
14 BGC GAL SIA NGA GAL SIA 0.704545 0.852459
15 BGC SIA SIA GAL 0.674797 0.981132
16 SIA SIA GLA BGC 0.674797 0.981132
17 BGC GAL CEQ SLB NGA GAL SIA SIA 0.664286 0.866667
18 MN0 GAL GLC 0.65812 0.924528
19 SLT 0.652174 0.942308
20 NAG SIA GAL 0.641026 1
21 NGA GAL SIA 0.632479 1
22 SIA GAL NAG GAL GLC 0.630769 0.981132
23 SIA GAL NAG GAL BGC 0.630769 0.981132
24 BGC GAL NAG SIA GAL 0.630769 0.981132
25 SIA NAG GAL GAL 0.6 0.981132
26 SIA GAL NAG 0.598361 0.945455
27 NAG GAL NGC 0.592 0.962264
28 SIA GAL NGS 0.590551 0.8125
29 SIA GAL NAG SIA 0.582677 0.981132
30 SIA GAL MAG FUC 0.581395 0.962264
31 NDG FUC SIA GAL 0.581395 1
32 SIA GAL NDG FUC 0.581395 1
33 SIA GLA NAG FUC 0.581395 1
34 NAG FUC SIA GAL 0.581395 1
35 SIA GAL NDG SIA 0.55814 0.945455
36 BGC GAL NAG GAL 0.554545 0.865385
37 NAG GAL SIA 0.552 0.981132
38 SIA 2FG NAG 0.547619 0.928571
39 SIA NAG GAL 0.547619 0.945455
40 SIA GLA NGS FUC 0.539568 0.8125
41 GAL NAG SIA GAL 0.533835 0.981132
42 SIA GAL NAG GAL 0.533835 0.981132
43 NGC GAL NGA POL AZI 0.532847 0.784615
44 SIA 2FG 0.529915 0.892857
45 SIA GAL SIA BGC NGA CEQ 0.526316 0.8
46 SIA GAL BGC 16C 0.506579 0.83871
47 SIA SIA GAL 0.496063 0.981132
48 SIA GAL 0.483051 0.943396
49 FUC GAL NAG GAL BGC 0.472 0.884615
50 GLC GAL NAG GAL 0.466102 0.865385
51 GAL NAG GAL BGC 0.466102 0.865385
52 GLA GAL NAG FUC GAL GLC 0.465116 0.884615
53 NGA GLA GAL BGC 0.45 0.865385
54 NAG GAL BGC 0.444444 0.865385
55 RMY 0.44 0.892857
56 A2G GAL NAG FUC GAL GLC 0.426471 0.942308
57 SIA CMO 0.423423 0.87037
58 GLA GAL BGC 0.4 0.634615
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MD2; Ligand: 233; Similar sites found: 8
This union binding pocket(no: 1) in the query (biounit: 1md2.bio1) has 46 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4L6T GAL NGA GAL BGC SIA 3.696e-12 0.95377
2 4L6T GAL NGA GAL BGC SIA 3.985e-12 0.95201
3 4L6T GAL NGA GAL BGC SIA 4.002e-12 0.95191
4 4L6T GAL NGA GAL BGC SIA 5.213e-12 0.94574
5 1S5D GAL 6.55e-10 0.93356
6 4L6T GAL NGA GAL BGC SIA 9.643e-12 0.93136
7 4GLW NMN 0.00972 0.46443
8 2G30 ALA ALA PHE 0.0261 0.41139
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