Receptor
PDB id Resolution Class Description Source Keywords
3LEK 2 Å NON-ENZYME: BINDING LECTIN DOMAIN OF LECTINOLYSIN COMPLEXED WITH LEWIS B ANTIGEN STREPTOCOCCUS MITIS LECTIN DOMAIN OF LECTINOLYSIN LEWIS B ANTIGEN BLOOD CLOTTINICKEL
Ref.: STRUCTURE OF THE LECTIN REGULATORY DOMAIN OF THE CHOLESTEROL-DEPENDENT CYTOLYSIN LECTINOLYSIN REVEAL BASIS FOR ITS LEWIS ANTIGEN SPECIFICITY. STRUCTURE V. 20 248 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
NI A:191;
 Part of Protein;
 none;
 submit data
58.693 Ni [Ni+2...
NDG GAL FUC FUC B:1;
 Valid;
 none;
 submit data
678.658 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LEK 2 Å NON-ENZYME: BINDING LECTIN DOMAIN OF LECTINOLYSIN COMPLEXED WITH LEWIS B ANTIGEN STREPTOCOCCUS MITIS LECTIN DOMAIN OF LECTINOLYSIN LEWIS B ANTIGEN BLOOD CLOTTINICKEL
Ref.: STRUCTURE OF THE LECTIN REGULATORY DOMAIN OF THE CHOLESTEROL-DEPENDENT CYTOLYSIN LECTINOLYSIN REVEAL BASIS FOR ITS LEWIS ANTIGEN SPECIFICITY. STRUCTURE V. 20 248 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 3LEK - NDG GAL FUC FUC n/a n/a
2 3LEG - NAG FUC GAL FUC n/a n/a
3 3LEI - FUC C6 H12 O5 C[C@H]1[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 3LEK - NDG GAL FUC FUC n/a n/a
2 3LEG - NAG FUC GAL FUC n/a n/a
3 3LEI - FUC C6 H12 O5 C[C@H]1[C@....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 2J1U - BGC GAL FUC A2G n/a n/a
2 2J1V - NAG GAL FUC n/a n/a
3 2J1S - FUL C6 H12 O5 C[C@H]1[C@....
4 2J1T Ka = 1000 M^-1 NAG FUC GAL FUC n/a n/a
5 3LEK - NDG GAL FUC FUC n/a n/a
6 3LEG - NAG FUC GAL FUC n/a n/a
7 3LEI - FUC C6 H12 O5 C[C@H]1[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NDG GAL FUC FUC; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 NDG GAL FUC FUC 1 1
2 BGC GAL FUC 0.605263 0.693878
3 GLC GAL BGC FUC 0.605263 0.693878
4 NAG GAL FUC FUC 0.571429 0.92
5 NAG GAL FUC A2G 0.554217 0.9
6 NDG FUC GAL FUC 0.552941 0.92
7 XYS GAL FUC 0.536585 0.68
8 MAG GAL FUC FUC 0.517241 0.901961
9 GAL FUC NGA 0.517241 0.979592
10 NAG GAL FUC 0.511628 0.9
11 MAG FUC GAL FUC 0.5 0.901961
12 BGC FUC GAL 0.5 0.693878
13 GLC BGC FUC GAL 0.5 0.693878
14 GAL NAG GAL FUC FUC 0.5 0.92
15 GLA NAG GAL FUC 0.473118 0.9
16 BHE 0.465116 0.614035
17 BGC GAL FUC GLA 0.460674 0.693878
18 4YA 0.458824 0.614035
19 GAL NAG GAL FUC 0.458333 0.865385
20 BGC GAL NAG GAL FUC FUC 0.456311 0.92
21 NAG FUC GAL 0.454545 0.9
22 BGC GAL NAG GAL FUC 0.445545 0.9
23 GAL FUC GAL 0.433735 0.693878
24 NAG GAL FUC GLA 0.42268 0.9
25 NAG NON FUC GAL FUC 0.419048 0.793103
26 NAG GAL FUC FUC A2G 0.407767 0.884615
27 MAN MAN MAN GLC 0.406977 0.673469
28 BGC FUC GAL FUC A2G 0.405941 0.92
29 BGC GAL FUC A2G 0.401961 0.9
Similar Ligands (3D)
Ligand no: 1; Ligand: NDG GAL FUC FUC; Similar ligands found: 1
No: Ligand Similarity coefficient
1 NAG FUC GAL FUC 0.9593
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LEK; Ligand: NDG GAL FUC FUC; 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: 3lek.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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