Receptor
PDB id Resolution Class Description Source Keywords
4KMB 2 Å NON-ENZYME: BINDING COMPLEX OF 4'-SULFO-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;
1:5;
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;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL 1:6;
2:4;
3:4;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
FUC 2:222;
3:222;
Invalid;
Invalid;
none;
none;
submit data
164.156 C6 H12 O5 C[C@H...
ZN 1:7;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
MAG FUC G4S A:1;
B:1;
Valid;
Valid;
none;
none;
submit data
622.574 n/a S(=O)...
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 (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: MAG FUC G4S; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 MAG FUC G4S 1 1
2 MAG FUC SGA 0.768293 0.969231
3 MAG GAL FUC FUC 0.670732 0.723077
4 MAG FUC GAL FUC 0.670732 0.723077
5 MAG SGA FUC 0.593407 0.953846
6 NAG FUC GAL 0.546512 0.692308
7 GAL NAG FUC GAL 0.526882 0.692308
8 NDG FUC GAL FUC 0.505495 0.707692
9 NAG GAL FUC FUC 0.505495 0.707692
10 GLA NAG FUC GAL 0.505155 0.681818
11 MAG FUC GAL SIA 0.5 0.731343
12 GAL NAG GAL FUC FUC 0.489796 0.707692
13 NAG NON FUC GAL FUC 0.480769 0.676056
14 BGC GAL NAG GAL FUC FUC 0.462264 0.707692
15 NAG FUC 0.458824 0.676923
16 MGC GAL 0.452381 0.707692
17 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.443396 0.727273
18 NAG GAL FUC A2G 0.44086 0.692308
19 NAG GAL FUC 0.43617 0.692308
20 NAG FUC GAL FUC A2G 0.428571 0.712121
21 NAG GAL FUC FUC A2G 0.428571 0.712121
22 ASG IDR ASG IDR 0.420561 0.969231
23 NAG T45 FUC 0.409524 0.625
24 GAL NAG GAL FUC 0.407767 0.671642
25 GAL FUC A2G 0.40625 0.692308
26 GLA NAG GAL FUC 0.405941 0.692308
27 BGC FUC GAL NAG 0.403846 0.692308
28 NM9 NAG 0.402062 0.716418
29 NAG GAL FUC GLA 0.401961 0.692308
30 ASG GC4 0.4 0.909091
Similar Ligands (3D)
Ligand no: 1; Ligand: MAG FUC G4S; Similar ligands found: 2
No: Ligand Similarity coefficient
1 MAG FUC GAL 0.8903
2 NDG FUC GAL 0.8810
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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