Receptor
PDB id Resolution Class Description Source Keywords
2KMB 2 Å NON-ENZYME: BINDING COMPLEX OF 3'-NEUAC-LEWIS-X WITH A SELECTIN-LIKE MUTANT OF M BINDING PROTEIN A RATTUS NORVEGICUS LECTIN
Ref.: STRUCTURE OF A SELECTIN-LIKE MUTANT OF MANNOSE-BIND PROTEIN COMPLEXED WITH SIALYLATED AND SULFATED LEWI OLIGOSACCHARIDES. BIOCHEMISTRY V. 36 979 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA 1:1;
1:2;
1:3;
1:4;
2:1;
2:2;
2:3;
3:1;
3:2;
3:3;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
CL 1:5;
2:4;
3:4;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
35.453 Cl [Cl-]
NAG GAL SIA FUC C:1;
 Valid;
 none;
 submit data
n/a n/a
MAG FUC GAL SIA A:1;
 Valid;
 none;
 submit data
833.767 n/a O=C(N...
MAG GAL SIA FUC B:1;
 Valid;
 none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BCJ 2.1 Å NON-ENZYME: BINDING MANNOSE-BINDING PROTEIN-A MUTANT (QPDWGHV) COMPLEXED WITH N- GALACTOSAMINE RATTUS NORVEGICUS LECTIN C-TYPE LECTIN CALCIUM-BINDING PROTEIN
Ref.: MECHANISM OF N-ACETYLGALACTOSAMINE BINDING TO A C-T ANIMAL LECTIN CARBOHYDRATE-RECOGNITION DOMAIN. J.BIOL.CHEM. V. 273 19502 1998
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 1AFB - NGA C8 H15 N O6 CC(=O)N[C@....
2 1KWW - MFU C7 H14 O5 C[C@H]1[C@....
3 1KX0 - MAN MAN n/a n/a
4 1KWY - MAN MAN n/a n/a
5 1FIH - NGA C8 H15 N O6 CC(=O)N[C@....
6 4KMB - MAG FUC G4S n/a n/a
7 1BCH - NGA C8 H15 N O6 CC(=O)N[C@....
8 1KWV - NAG C8 H15 N O6 CC(=O)N[C@....
9 1BCJ Kd = 0.2 mM NGA C8 H15 N O6 CC(=O)N[C@....
10 1KWX - MFB C7 H14 O5 C[C@H]1[C@....
11 1KWU - MMA C7 H14 O6 CO[C@@H]1[....
12 1KWZ - MAN MAN n/a n/a
13 1AFA - MBG C7 H14 O6 CO[C@H]1[C....
14 3KMB - FUC C6 H12 O5 C[C@H]1[C@....
15 2KMB - NAG GAL SIA FUC n/a n/a
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 1AFB - NGA C8 H15 N O6 CC(=O)N[C@....
2 1KWW - MFU C7 H14 O5 C[C@H]1[C@....
3 1KX0 - MAN MAN n/a n/a
4 1KWZ - MAN MAN n/a n/a
5 1AFA - MBG C7 H14 O6 CO[C@H]1[C....
6 3KMB - FUC C6 H12 O5 C[C@H]1[C@....
7 2KMB - NAG GAL SIA FUC n/a n/a
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 GAL SIA FUC; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: MAG FUC GAL SIA; Similar ligands found: 66
No: Ligand ECFP6 Tc MDL keys Tc
1 MAG FUC GAL SIA 1 1
2 NAG FUC GAL SIA 0.833333 0.962264
3 GAL NAG FUC GAL SIA 0.821429 0.962264
4 NGS FUC GLA SIA 0.733333 0.761194
5 A2G GAL SIA 0.666667 0.962264
6 NAG GAL SIA 0.660714 0.962264
7 GAL SIA NGA GAL SIA 0.65812 0.962264
8 GAL NGA GAL SIA 0.644068 0.962264
9 NAG GAL SIA SIA 0.625 0.944444
10 BGC GAL SIA NGA GAL SIA 0.624 0.962264
11 NGA GAL SIA 0.618644 0.980769
12 GAL SIA NGA GAL SIA SIA 0.617188 0.944444
13 BGC GAL SIA NGA GAL FUC 0.616541 0.962264
14 BGC GAL SIA SIA 0.612903 0.944444
15 NDG GAL SIA SIA 0.61157 0.910714
16 NAG GAL NGC 0.608333 0.925926
17 BGC GAL GLA NGA GAL SIA 0.606299 0.962264
18 GAL NGA GAL SIA SIA 0.6 0.944444
19 NGS GAL SIA 0.593496 0.761194
20 MBG NGC 0.590909 0.943396
21 SIA GAL NGA GAL 0.590164 0.962264
22 BGC GAL SIA NGA GAL 0.581395 0.962264
23 GAL SIA NGA GAL 0.577236 0.944444
24 NGA POL GAL NGC AZI 0.569231 0.757576
25 GLC GAL NGC 0.566667 0.888889
26 MAG FUC SGA 0.563636 0.757576
27 2FG SIA 0.558559 0.859649
28 BGC CEQ GAL SLB NGA GAL SIA SIA 0.554795 0.83871
29 NAG 2FG SIA 0.54918 0.894737
30 GAL SIA SIA 0.546219 0.944444
31 Z3Q GAL 5N6 0.541985 0.809524
32 BGC 16C GAL SIA 0.537931 0.809524
33 GAL SIA NGA 0.532787 0.962264
34 BGC GAL SIA NAG 0.530769 0.962264
35 BGC 18C GAL SIA 0.530612 0.809524
36 NAG GAL PKM 0.52381 0.944444
37 GAL 5N6 0.512821 0.925926
38 BGC GAL SIA NGA SIA 0.5 0.944444
39 MAG FUC G4S 0.5 0.731343
40 MAG GAL FUC FUC 0.490909 0.886792
41 MAG FUC GAL FUC 0.490909 0.886792
42 BGC GAL SIA 0.484127 0.907407
43 GAL NAG GAL SIA 0.480916 0.944444
44 BGC 18C GAL SIA NGA GAL 0.47561 0.809524
45 NAG GAL NAG GAL SIA 0.47482 0.944444
46 BGC GAL NAG GAL SIA 0.471429 0.944444
47 CEQ BGC NGA GAL SIA SIA 0.467532 0.8
48 SIA CMO 0.461538 0.90566
49 GLA NAG FUC GAL 0.453782 0.867925
50 GAL SIA 0.452174 0.888889
51 MAG SGA FUC 0.445378 0.716418
52 GAL NAG FUC GAL 0.444444 0.849057
53 SIA SIA SIA 0.434426 0.962264
54 NAG GAL 5N6 0.423358 0.927273
55 C4W NAG FUC BMA MAN NAG GAL SIA 0.42236 0.822581
56 SIA SIA 0.420168 0.962264
57 WIA SIA 0.418033 0.894737
58 SIA SIA SIA SIA SIA SIA SIA 0.416667 0.962264
59 SLB SIA SIA SIA SIA 0.416667 0.962264
60 SLB SIA SIA 0.416667 0.962264
61 SLB SIA SIA SIA 0.416667 0.962264
62 NAG FUC GAL 0.415929 0.849057
63 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.415205 0.822581
64 MNA 0.411215 0.886792
65 BGC GAL NAG GAL FUC FUC 0.410853 0.867925
66 GAL NAG GAL FUC FUC 0.406504 0.867925
Ligand no: 3; Ligand: MAG GAL SIA FUC; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG GAL SIA FUC; Similar ligands found: 1
No: Ligand Similarity coefficient
1 NAG GAL SIA FUC 1.0000
Ligand no: 2; Ligand: MAG FUC GAL SIA; Similar ligands found: 2
No: Ligand Similarity coefficient
1 MAG GAL SIA FUC 0.9534
2 NDG FUC GAL SIA 0.9236
Ligand no: 3; Ligand: MAG GAL SIA FUC; Similar ligands found: 4
No: Ligand Similarity coefficient
1 MAG GAL SIA FUC 1.0000
2 MAG FUC GAL SIA 0.9534
3 NDG FUC GAL SIA 0.9230
4 NAG FUC GAL SIA 0.8611
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1BCJ; Ligand: NGA; 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: 1bcj.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1BCJ; Ligand: NGA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1bcj.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1BCJ; Ligand: NGA; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 1bcj.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 6PWS MMA 43.2836
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