Receptor
PDB id Resolution Class Description Source Keywords
2MSB 1.7 Å NON-ENZYME: BINDING STRUCTURE OF A C-TYPE MANNOSE-BINDING PROTEIN COMPLEXED WITH OLIGOSACCHARIDE RATTUS RATTUS LECTIN
Ref.: STRUCTURE OF A C-TYPE MANNOSE-BINDING PROTEIN COMPL AN OLIGOSACCHARIDE. NATURE V. 360 127 1992
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1;
A:2;
A:3;
B:1;
B:2;
B:222;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
NAG BMA MAN MAN MAN MAN MAN C:1;
Valid;
none;
Ki = 1.3 mM
856.774 n/a O(CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2MSB 1.7 Å NON-ENZYME: BINDING STRUCTURE OF A C-TYPE MANNOSE-BINDING PROTEIN COMPLEXED WITH OLIGOSACCHARIDE RATTUS RATTUS LECTIN
Ref.: STRUCTURE OF A C-TYPE MANNOSE-BINDING PROTEIN COMPL AN OLIGOSACCHARIDE. NATURE V. 360 127 1992
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 2MSB Ki = 1.3 mM NAG BMA MAN MAN MAN MAN MAN n/a n/a
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 2MSB Ki = 1.3 mM NAG BMA MAN MAN MAN MAN MAN n/a n/a
2 1KWY - MAN MAN n/a n/a
3 1FIH - NGA C8 H15 N O6 CC(=O)N[C@....
4 4KMB - MAG FUC G4S n/a n/a
5 1BCH - NGA C8 H15 N O6 CC(=O)N[C@....
6 1KWV - NAG C8 H15 N O6 CC(=O)N[C@....
7 1BCJ Kd = 0.2 mM NGA C8 H15 N O6 CC(=O)N[C@....
8 1KWX - MFB C7 H14 O5 C[C@H]1[C@....
9 1KWU - MMA C7 H14 O6 CO[C@@H]1[....
10 1KZD - NAG C8 H15 N O6 CC(=O)N[C@....
11 1RDI Ki = 8.8 mM MFU C7 H14 O5 C[C@H]1[C@....
12 1RDL Ki = 5.7 mM MMA C7 H14 O6 CO[C@@H]1[....
13 1KZC - MAN C6 H12 O6 C([C@@H]1[....
14 1KZA - MAN C6 H12 O6 C([C@@H]1[....
15 1KZE - MAN C6 H12 O6 C([C@@H]1[....
16 1RDN Ki = 14.4 mM NDG C8 H15 N O6 CC(=O)N[C@....
17 1RDK Ki = 114 mM GAL C6 H12 O6 C([C@@H]1[....
18 1KZB - MAN C6 H12 O6 C([C@@H]1[....
19 1RDJ Ki = 21.7 mM MFB C7 H14 O5 C[C@H]1[C@....
20 1RDM Ki = 5.7 mM MMA C7 H14 O6 CO[C@@H]1[....
50% Homology Family (49)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 3IKR - MAN C6 H12 O6 C([C@@H]1[....
2 1PWB - GLC C6 H12 O6 C([C@@H]1[....
3 3IKQ - MAN C6 H12 O6 C([C@@H]1[....
4 3IKP - IPD C6 H11 O9 P [C@H]1([C@....
5 5OXS - K5B GMH GMH GLC n/a n/a
6 5OXR - K5B GMH GMH n/a n/a
7 3IKN - GAL C6 H12 O6 C([C@@H]1[....
8 2MSB Ki = 1.3 mM NAG BMA MAN MAN MAN MAN MAN n/a n/a
9 4DN8 - BMA C6 H12 O6 C([C@@H]1[....
10 1AFB - NGA C8 H15 N O6 CC(=O)N[C@....
11 1KWW - MFU C7 H14 O5 C[C@H]1[C@....
12 1KX0 - MAN MAN n/a n/a
13 1KWY - MAN MAN n/a n/a
14 1FIH - NGA C8 H15 N O6 CC(=O)N[C@....
15 4KMB - MAG FUC G4S n/a n/a
16 1BCH - NGA C8 H15 N O6 CC(=O)N[C@....
17 1KWV - NAG C8 H15 N O6 CC(=O)N[C@....
18 1BCJ Kd = 0.2 mM NGA C8 H15 N O6 CC(=O)N[C@....
19 1KWX - MFB C7 H14 O5 C[C@H]1[C@....
20 1KWU - MMA C7 H14 O6 CO[C@@H]1[....
21 1KWZ - MAN MAN n/a n/a
22 1AFA - MBG C7 H14 O6 CO[C@H]1[C....
23 3KMB - FUC C6 H12 O5 C[C@H]1[C@....
24 2KMB - NAG GAL SIA FUC n/a n/a
25 2RIA ic50 = 2.7 mM 289 C7 H14 O7 C([C@H]([C....
26 3G81 - MMA C7 H14 O6 CO[C@@H]1[....
27 2ORJ - BM3 C8 H15 N O6 CC(=O)N[C@....
28 2GGX ic50 = 0.32 mM NPJ C18 H25 N O13 c1cc(ccc1[....
29 2RIE - 293 C7 H14 O6 C1[C@H]([C....
30 2RIC - GMH GMH n/a n/a
31 3G84 - MAN MAN n/a n/a
32 2ORK ic50 = 1.4 mM IPD C6 H11 O9 P [C@H]1([C@....
33 2OS9 - INS C6 H12 O6 C1(C(C(C(C....
34 2GGU ic50 = 0.94 mM GLC GLC GLC n/a n/a
35 3G83 - MAN MAN n/a n/a
36 2RID ic50 = 1.7 mM 291 C11 H19 N O8 C=CCO[C@@H....
37 6RYM - NDG C8 H15 N O6 CC(=O)N[C@....
38 6RYN - GN1 C8 H16 N O9 P CC(=O)N[C@....
39 1KZD - NAG C8 H15 N O6 CC(=O)N[C@....
40 1RDI Ki = 8.8 mM MFU C7 H14 O5 C[C@H]1[C@....
41 1RDL Ki = 5.7 mM MMA C7 H14 O6 CO[C@@H]1[....
42 1KZC - MAN C6 H12 O6 C([C@@H]1[....
43 1KZA - MAN C6 H12 O6 C([C@@H]1[....
44 1KZE - MAN C6 H12 O6 C([C@@H]1[....
45 1RDN Ki = 14.4 mM NDG C8 H15 N O6 CC(=O)N[C@....
46 1RDK Ki = 114 mM GAL C6 H12 O6 C([C@@H]1[....
47 1KZB - MAN C6 H12 O6 C([C@@H]1[....
48 1RDJ Ki = 21.7 mM MFB C7 H14 O5 C[C@H]1[C@....
49 1RDM Ki = 5.7 mM MMA C7 H14 O6 CO[C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG BMA MAN MAN MAN MAN MAN; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG BMA MAN MAN MAN MAN MAN 1 1
2 MMA MAN MAN 0.704225 0.921053
3 MAN BMA MAN MAN MAN MAN MAN 0.658824 0.921053
4 MAN AML MAN MAN MAN MAN MAN MAN MAN 0.629214 0.813953
5 YZ0 MAN MAN NAG MAN 0.615385 0.734694
6 BMA MAN MAN MAN 0.6125 0.947368
7 MAN MAN MAN MAN MAN MAN MAN 0.581395 0.868421
8 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.572917 0.693878
9 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.56701 0.693878
10 OPM MAN MAN 0.554217 0.795455
11 MBG GAL 0.549296 0.921053
12 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.528302 0.686275
13 NDG BMA MAN MAN NAG MAN MAN 0.52381 0.686275
14 YZ0 MAN Z4Y NAG MAN 0.518868 0.692308
15 BMA MAN MAN MAN MAN 0.511364 0.825
16 MBG GLA 0.507042 0.921053
17 BMA MAN MAN 0.506329 0.868421
18 MAN MAN MAN GLC 0.506173 0.868421
19 NAG NAG BMA MAN MAN MAN MAN 0.477477 0.636364
20 KDO MAN MAN MAN MAN MAN 0.477064 0.767442
21 H1M MAN MAN 0.476744 0.853659
22 BGC BGC BGC BGC 0.476744 0.868421
23 AXR BXY BXY BXX 0.467391 0.744186
24 NAG BMA MAN MAN NAG GAL NAG GAL 0.466667 0.673077
25 MMA MAN 0.466667 0.921053
26 MAN MAN MAN 0.465909 0.846154
27 NAG BMA MAN MAN MAN MAN 0.464646 0.693878
28 MAN MAN MAN MAN MAN MAN MAN MAN 0.464646 0.75
29 MMA MAN NAG 0.460674 0.734694
30 NDG BMA MAN MAN NAG GAL NAG 0.445455 0.673077
31 BMA MAN MAN NAG GAL NAG 0.443396 0.686275
32 AXR BXY BXY BXY BXX BXX 0.443299 0.744186
33 NAG NAG BMA MAN MAN NAG GAL NAG 0.441441 0.673077
34 BMA NGT MAN MAN 0.43 0.62963
35 MGL GAL 0.428571 0.921053
36 MAN MAN BMA 0.423529 0.825
37 NAG NAG MAN MAN MAN 0.423077 0.686275
38 NAG NAG FUL BMA MAN MAN NAG GAL 0.416667 0.625
39 BQZ 0.416667 0.789474
40 MAN MAN MAN NAG NAG 0.414141 0.686275
41 BGC BGC BGC BGC BGC BGC BGC 0.4125 0.868421
42 BGC BGC BGC 0.4125 0.868421
43 GLC BGC BGC BGC 0.4125 0.868421
44 BGC BGC BGC BGC BGC BGC 0.4125 0.868421
45 BGC BGC BGC BGC BGC 0.4125 0.868421
46 BGC GLC GLC 0.406977 0.868421
47 BGC GLC GLC GLC GLC 0.405063 0.868421
48 BGC GLC GLC GLC GLC GLC 0.405063 0.868421
49 GAL GLA 0.402597 0.868421
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG BMA MAN MAN MAN MAN MAN; 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 : 2MSB; Ligand: NAG BMA MAN MAN MAN MAN MAN; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 2msb.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 5G6U SGN 32.1739
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