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 B:3;
Valid;
none;
Ki = 1.3 mM
856.774 n/a O(C1O...
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 473 families.
1 2MSB Ki = 1.3 mM NAG BMA MAN MAN MAN MAN MAN n/a n/a
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 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 - G4S MAG FUC 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 1KWU - MMA C7 H14 O6 CO[C@@H]1[....
8 1KWZ - MAN MAN n/a n/a
9 1AFA - MBG C7 H14 O6 CO[C@H]1[C....
10 3KMB - FUC C6 H12 O5 C[C@H]1[C@....
11 2KMB - SIA GAL MAG FUC n/a n/a
12 1KZD - NAG C8 H15 N O6 CC(=O)N[C@....
13 1RDI Ki = 8.8 mM MFU C7 H14 O5 C[C@H]1[C@....
14 1RDL Ki = 5.7 mM MMA C7 H14 O6 CO[C@@H]1[....
15 1KZC - MAN C6 H12 O6 C([C@@H]1[....
16 1KZA - MAN C6 H12 O6 C([C@@H]1[....
17 1KZE - MAN C6 H12 O6 C([C@@H]1[....
18 1RDN Ki = 14.4 mM NDG C8 H15 N O6 CC(=O)N[C@....
19 1RDK Ki = 114 mM GAL C6 H12 O6 C([C@@H]1[....
20 1KZB - MAN C6 H12 O6 C([C@@H]1[....
21 1RDJ Ki = 21.7 mM MFB C7 H14 O5 C[C@H]1[C@....
22 1RDM Ki = 5.7 mM MMA C7 H14 O6 CO[C@@H]1[....
50% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 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 3IKN - GAL C6 H12 O6 C([C@@H]1[....
6 2MSB Ki = 1.3 mM NAG BMA MAN MAN MAN MAN MAN n/a n/a
7 4DN8 - BMA C6 H12 O6 C([C@@H]1[....
8 1AFB - NGA C8 H15 N O6 CC(=O)N[C@....
9 1KWW - MFU C7 H14 O5 C[C@H]1[C@....
10 1KX0 - MAN MAN n/a n/a
11 1KWY - MAN MAN n/a n/a
12 1FIH - NGA C8 H15 N O6 CC(=O)N[C@....
13 4KMB - G4S MAG FUC n/a n/a
14 1BCH - NGA C8 H15 N O6 CC(=O)N[C@....
15 1KWV - NAG C8 H15 N O6 CC(=O)N[C@....
16 1KWX - MFB C7 H14 O5 C[C@H]1[C@....
17 1KWU - MMA C7 H14 O6 CO[C@@H]1[....
18 1KWZ - MAN MAN n/a n/a
19 1AFA - MBG C7 H14 O6 CO[C@H]1[C....
20 3KMB - FUC C6 H12 O5 C[C@H]1[C@....
21 2KMB - SIA GAL MAG FUC n/a n/a
22 2RIA ic50 = 2.7 mM 289 C7 H14 O7 C([C@H]([C....
23 3G81 - MMA C7 H14 O6 CO[C@@H]1[....
24 2ORJ - BM3 C8 H15 N O6 CC(=O)N[C@....
25 2GGX ic50 = 0.32 mM NPJ C18 H25 N O13 c1cc(ccc1[....
26 2RIE - 293 C7 H14 O6 C1[C@H]([C....
27 2RIC - GMH GMH n/a n/a
28 3G84 - MAN MAN n/a n/a
29 2ORK ic50 = 1.4 mM IPD C6 H11 O9 P [C@H]1([C@....
30 2OS9 - INS C6 H12 O6 C1(C(C(C(C....
31 2GGU ic50 = 0.94 mM MLR C18 H32 O16 C([C@@H]1[....
32 3G83 - MAN MAN n/a n/a
33 2RID ic50 = 1.7 mM 291 C11 H19 N O8 C=CCO[C@@H....
34 1KZD - NAG C8 H15 N O6 CC(=O)N[C@....
35 1RDI Ki = 8.8 mM MFU C7 H14 O5 C[C@H]1[C@....
36 1RDL Ki = 5.7 mM MMA C7 H14 O6 CO[C@@H]1[....
37 1KZC - MAN C6 H12 O6 C([C@@H]1[....
38 1KZA - MAN C6 H12 O6 C([C@@H]1[....
39 1RDK Ki = 114 mM GAL C6 H12 O6 C([C@@H]1[....
40 1KZB - MAN C6 H12 O6 C([C@@H]1[....
41 1RDJ Ki = 21.7 mM MFB C7 H14 O5 C[C@H]1[C@....
42 1RDM Ki = 5.7 mM MMA C7 H14 O6 CO[C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAG BMA MAN MAN MAN MAN MAN; Similar ligands found: 61
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG BMA MAN MAN MAN MAN MAN 1 1
2 MAN MMA MAN 0.704225 0.921053
3 MAN MAN MAN BMA MAN MAN MAN 0.658824 0.921053
4 WZ3 0.641026 0.897436
5 MAN MAN MAN BMA MAN 0.6375 0.868421
6 AML MAN MAN MAN MAN MAN MAN MAN MAN 0.629214 0.813953
7 WZ5 0.615385 0.734694
8 MAN MAN BMA MAN 0.589744 0.868421
9 MAN MAN MAN MAN 0.589744 0.868421
10 MAN BMA MAN MAN MAN 0.582278 0.868421
11 M5S 0.582278 0.868421
12 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.572917 0.693878
13 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.56 0.641509
14 OPM MAN MAN 0.554217 0.795455
15 M13 0.549296 0.921053
16 GAL MBG 0.549296 0.921053
17 MDM 0.549296 0.921053
18 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.528302 0.686275
19 M5G 0.52381 0.686275
20 BMA MAN MAN 0.519481 0.868421
21 WZ4 0.518868 0.692308
22 GLA MBG 0.507042 0.921053
23 MAN MAN MAN GLC 0.506173 0.868421
24 NAG BMA MAN MAN MAN MAN 0.494737 0.693878
25 NAG NAG BMA MAN MAN MAN MAN 0.477477 0.636364
26 KDO MAN MAN MAN MAN MAN 0.477064 0.767442
27 MAN H1M MAN 0.476744 0.853659
28 GLC GLC GLC GLC 0.47561 0.868421
29 MAN MMA 0.466667 0.921053
30 NAG MAN GAL BMA NDG MAN NAG GAL 0.466667 0.673077
31 MAN BMA NAG NAG MAN NAG GAL GAL 0.466667 0.673077
32 NAG MAN GAL BMA NAG MAN NAG GAL 0.466667 0.673077
33 NAG MAN MAN MAN NAG GAL NAG GAL 0.466667 0.673077
34 AXR BXY BXY BXX 0.465909 0.780488
35 NAG MAN GAL MAN MAN NAG GAL 0.465347 0.686275
36 MAN MAN MAN MAN MAN MAN MAN MAN 0.464646 0.75
37 MAN MAN BMA 0.461538 0.868421
38 NAG MAN MMA 0.460674 0.734694
39 NAG MAN BMA NDG MAN NAG GAL 0.445455 0.673077
40 AXR BXY BXY BXY BXX BXX 0.443299 0.744186
41 GLC GLC GLC GLC GLC GLC 0.430233 0.868421
42 BMA NGT MAN MAN 0.43 0.62963
43 MMA MAN 0.428571 0.921053
44 DR5 0.428571 0.921053
45 NAG NAG BMA MAN MAN 0.423077 0.686275
46 MAN MAN NAG MAN NAG 0.423077 0.686275
47 NAG MAN MAN MAN NAG 0.414141 0.686275
48 GLC BGC BGC BGC BGC BGC BGC 0.4125 0.868421
49 BGC BGC BGC ASO BGC BGC ASO 0.4125 0.868421
50 BGC BGC BGC 0.4125 0.868421
51 GLC BGC BGC BGC 0.4125 0.868421
52 BGC BGC BGC GLC BGC BGC 0.4125 0.868421
53 BGC BGC BGC BGC BGC 0.4125 0.868421
54 GLC GLC GLC 0.405063 0.868421
55 MAN MAN MAN 0.405063 0.868421
56 GLC GLC GLC GLC BGC 0.405063 0.868421
57 GLC GLC GLC GLC GLC BGC 0.405063 0.868421
58 LB2 0.402597 0.868421
59 M3M 0.402597 0.868421
60 MAN GLC 0.402597 0.868421
61 WZ2 0.4 0.853659
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: 33
This union binding pocket(no: 1) in the query (biounit: 2msb.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1DAK DPU 0.02378 0.42873 None
2 5ETR APC 0.02532 0.4142 None
3 5ETR 5RW 0.02532 0.4142 None
4 4M0R 644 0.01282 0.43295 0.527704
5 1OUK 084 0.0461 0.43357 1.73913
6 1TMM HHR 0.01569 0.42611 2.6087
7 1TMM APC 0.01646 0.42611 2.6087
8 2JFN GLU 0.01137 0.40371 2.6087
9 3S2U UD1 0.03189 0.40313 3.47826
10 1VLJ NAP 0.04036 0.40579 3.9312
11 3KF3 FRU 0.02383 0.4028 4.34783
12 1DQX BMP 0.03487 0.40049 4.34783
13 4JAW GAL NGT 0.007894 0.4092 5.21739
14 4JAW NGT GAL 0.01085 0.40528 5.21739
15 3OH3 UAD 0.02838 0.40424 5.21739
16 4GAH 0ET 0.02073 0.41533 6.08696
17 3NRR UMP 0.01482 0.40047 6.08696
18 4BKJ STI 0.03422 0.41698 6.95652
19 1F4G TP4 0.01258 0.41366 6.95652
20 3QXV MTX 0.02123 0.40217 6.95652
21 3DER ALA LYS 0.003435 0.44673 7.82609
22 5W3Y ACO 0.01713 0.40477 7.82609
23 1LW4 PLP 0.01405 0.40434 7.82609
24 2QX0 APC 0.006724 0.42578 8.69565
25 1H0H MGD 0.02078 0.41724 8.69565
26 4ASE AV9 0.03887 0.41722 9.56522
27 4CSV STI 0.03478 0.41093 10.4348
28 3ML1 MGD 0.04038 0.40517 12.1739
29 3B2Q ATP 0.008491 0.42274 13.0435
30 5JQ1 ZPF 0.00000000008097 0.85589 42.6087
31 1G1T SIA GAL MAG FUC 0.00001851 0.57066 43.4783
32 5KTI TRE 6X6 0.000000019 0.69583 45.2174
33 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.0000001951 0.65982 46.087
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