Receptor
PDB id Resolution Class Description Source Keywords
4YWA 1.19 Å NON-ENZYME: BINDING STRUCTURAL INSIGHT INTO DIVALENT GALACTOSIDE BINDING TO PSEU AERUGINOSA LECTIN LECA PSEUDOMONAS AERUGINOSA GALACTOSIDES LECTINS SUGAR BINDING PROTEIN
Ref.: STRUCTURAL INSIGHT INTO MULTIVALENT GALACTOSIDE BIN PSEUDOMONAS AERUGINOSA LECTIN LECA. ACS CHEM.BIOL. V. 10 2455 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:900;
C:202;
A:201;
D:900;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
4J9 C:201;
A:202;
Valid;
Valid;
none;
none;
Kd = 28 nM
1092.97 C40 H60 N12 O24 c1c(n...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YWA 1.19 Å NON-ENZYME: BINDING STRUCTURAL INSIGHT INTO DIVALENT GALACTOSIDE BINDING TO PSEU AERUGINOSA LECTIN LECA PSEUDOMONAS AERUGINOSA GALACTOSIDES LECTINS SUGAR BINDING PROTEIN
Ref.: STRUCTURAL INSIGHT INTO MULTIVALENT GALACTOSIDE BIN PSEUDOMONAS AERUGINOSA LECTIN LECA. ACS CHEM.BIOL. V. 10 2455 2015
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 5D21 - 56N C12 H16 O6 c1ccc(cc1)....
2 4LJH Kd = 19.4 uM MHD GAL n/a n/a
3 4YWA Kd = 28 nM 4J9 C40 H60 N12 O24 c1c(nnn1[C....
4 2VXJ - BGC GAL GLA n/a n/a
5 4LKF Kd = 4.3 uM GAL TRP LYS TYR LEU PHB n/a n/a
6 3ZYF Kd = 14.1 uM 147 C12 H15 N O8 c1cc(ccc1[....
7 5MIH ic50 = 64 uM 7NU C13 H16 O6 c1ccc(cc1)....
8 4LK7 Kd = 9.1 uM 04G GAL n/a n/a
9 3ZYH Kd = 51.5 uM G0S LYS PRO LEU NH2 n/a n/a
10 4LKD Kd = 4.5 uM GAL GLN ARG SER ALA PHB n/a n/a
11 1OKO Ka = 34000 M^-1 GAL C6 H12 O6 C([C@@H]1[....
12 4LKE Kd = 4.3 uM GAL TRP ARG ILE ALA PHB n/a n/a
13 2WYF Kd = 37 uM MBG GLA n/a n/a
14 3ZYB Kd = 4.2 uM GAL LYS PRO LEU NH2 PHB n/a n/a
15 6YO3 Kd = 1.11 mM P3K C7 H5 N O2 c1cc(c(c(c....
16 4YW7 Kd = 130 nM 4J0 C44 H68 N12 O24 c1c(nnn1[C....
17 4YW6 - G0P C23 H35 N3 O8 c1cc(ccc1C....
18 4AL9 Kd = 38.8 uM GLC GLA n/a n/a
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 5D21 - 56N C12 H16 O6 c1ccc(cc1)....
2 4LJH Kd = 19.4 uM MHD GAL n/a n/a
3 4YWA Kd = 28 nM 4J9 C40 H60 N12 O24 c1c(nnn1[C....
4 2VXJ - BGC GAL GLA n/a n/a
5 4LKF Kd = 4.3 uM GAL TRP LYS TYR LEU PHB n/a n/a
6 3ZYF Kd = 14.1 uM 147 C12 H15 N O8 c1cc(ccc1[....
7 5MIH ic50 = 64 uM 7NU C13 H16 O6 c1ccc(cc1)....
8 4LK7 Kd = 9.1 uM 04G GAL n/a n/a
9 3ZYH Kd = 51.5 uM G0S LYS PRO LEU NH2 n/a n/a
10 4LKD Kd = 4.5 uM GAL GLN ARG SER ALA PHB n/a n/a
11 1OKO Ka = 34000 M^-1 GAL C6 H12 O6 C([C@@H]1[....
12 4LKE Kd = 4.3 uM GAL TRP ARG ILE ALA PHB n/a n/a
13 2WYF Kd = 37 uM MBG GLA n/a n/a
14 3ZYB Kd = 4.2 uM GAL LYS PRO LEU NH2 PHB n/a n/a
15 6YO3 Kd = 1.11 mM P3K C7 H5 N O2 c1cc(c(c(c....
16 4YW7 Kd = 130 nM 4J0 C44 H68 N12 O24 c1c(nnn1[C....
17 4YW6 - G0P C23 H35 N3 O8 c1cc(ccc1C....
18 4AL9 Kd = 38.8 uM GLC GLA n/a n/a
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 5D21 - 56N C12 H16 O6 c1ccc(cc1)....
2 4LJH Kd = 19.4 uM MHD GAL n/a n/a
3 4YWA Kd = 28 nM 4J9 C40 H60 N12 O24 c1c(nnn1[C....
4 2VXJ - BGC GAL GLA n/a n/a
5 4LKF Kd = 4.3 uM GAL TRP LYS TYR LEU PHB n/a n/a
6 3ZYF Kd = 14.1 uM 147 C12 H15 N O8 c1cc(ccc1[....
7 5MIH ic50 = 64 uM 7NU C13 H16 O6 c1ccc(cc1)....
8 4LK7 Kd = 9.1 uM 04G GAL n/a n/a
9 3ZYH Kd = 51.5 uM G0S LYS PRO LEU NH2 n/a n/a
10 4LKD Kd = 4.5 uM GAL GLN ARG SER ALA PHB n/a n/a
11 1OKO Ka = 34000 M^-1 GAL C6 H12 O6 C([C@@H]1[....
12 4LKE Kd = 4.3 uM GAL TRP ARG ILE ALA PHB n/a n/a
13 2WYF Kd = 37 uM MBG GLA n/a n/a
14 3ZYB Kd = 4.2 uM GAL LYS PRO LEU NH2 PHB n/a n/a
15 6YO3 Kd = 1.11 mM P3K C7 H5 N O2 c1cc(c(c(c....
16 4YW7 Kd = 130 nM 4J0 C44 H68 N12 O24 c1c(nnn1[C....
17 4YW6 - G0P C23 H35 N3 O8 c1cc(ccc1C....
18 4AL9 Kd = 38.8 uM GLC GLA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4J9; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 4J9 1 1
2 4J0 0.739583 0.969231
3 4S0 0.40367 0.9
Similar Ligands (3D)
Ligand no: 1; Ligand: 4J9; 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 : 4YWA; Ligand: 4J9; 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: 4ywa.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4YWA; Ligand: 4J9; 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: 4ywa.bio2) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4YWA; Ligand: 4J9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ywa.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4YWA; Ligand: 4J9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ywa.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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