Receptor
PDB id Resolution Class Description Source Keywords
4LK7 1.76 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA LECTIN LECA COMP RESORUFIN-B-D-GALACTOPYRANOSIDE AT 1.76 A RESOLUTION PSEUDOMONAS AERUGINOSA LECTIN FOLD SUGAR BINDING PROTEIN GALACTOSE
Ref.: CH-PI "T-SHAPE" INTERACTION WITH HISTIDINE EXPLAINS OF AROMATIC GALACTOSIDES TO PSEUDOMONAS AERUGINOSA LECA ACS CHEM.BIOL. V. 8 1925 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
04G GAL D:202;
C:202;
B:202;
A:202;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 9.1 uM
377.349 n/a O(c1c...
CA C:201;
D:201;
B:201;
A:901;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
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: 04G GAL; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 04G GAL 1 1
2 ZZ1 GAL 0.493671 0.734694
3 56N 0.449275 0.75
4 DZN 0.443182 0.755102
5 GAT 0.442857 0.826087
6 3X8 0.426667 0.755556
7 GAL PHB 0.418919 0.733333
8 BGC 4MU BGC 0.417582 0.705882
9 HNW 0.415584 0.702128
10 BGC 4MU BGC BGC BGC 0.413043 0.705882
11 PNG 0.407895 0.637931
12 NBZ GLA 0.407895 0.637931
13 PNW 0.407895 0.637931
14 MBE 0.407895 0.637931
15 GLA NPO 0.407895 0.637931
16 147 0.407895 0.637931
17 PNA 0.407895 0.637931
18 GLA BEZ 0.405063 0.717391
19 GAA 0.405063 0.627119
20 BGC ZZ1 BGC 0.402174 0.705882
Similar Ligands (3D)
Ligand no: 1; Ligand: 04G GAL; Similar ligands found: 5
No: Ligand Similarity coefficient
1 KS3 0.8971
2 3XL 0.8773
3 7CE 0.8760
4 DWV 0.8658
5 P4O 0.8504
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
APoc FAQ
Feedback