Receptor
PDB id Resolution Class Description Source Keywords
5D21 1.9 Å NON-ENZYME: BINDING MULTIVALENCY EFFECTS IN GLYCOPEPTIDE DENDRIMER INHIBITORS OF PSEUDOMONAS AERUGINOSA BIOFILMS TARGETING LECTIN LECA PSEUDOMONAS AERUGINOSA LECTIN PSEUDOMONAS MULTIVALENCY ANTIMICROBIAL BIOFILM SBINDING PROTEIN
Ref.: MULTIVALENCY EFFECTS ON PSEUDOMONAS AERUGINOSA BIOF INHIBITION AND DISPERSAL BY GLYCOPEPTIDE DENDRIMERS TARGETING LECTIN LECA. ORG.BIOMOL.CHEM. V. 14 138 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
56N D:202;
C:202;
B:202;
A:902;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
256.252 C12 H16 O6 c1ccc...
CA B:201;
D:201;
A:901;
C:201;
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 (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 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 Kd = 68 uM GLA GAL GLC n/a n/a
5 4LKF Kd = 4.3 uM GAL PHB TRP LYS TYR LEU n/a n/a
6 3ZYF Kd = 14.1 uM 147 C12 H15 N O8 c1cc(ccc1[....
7 4LK7 Kd = 9.1 uM 04G GAL n/a n/a
8 3ZYH Kd = 51.5 uM G0S LYS PRO LEU NH2 n/a n/a
9 4LKD Kd = 4.5 uM GAL PHB GLN ARG SER ALA n/a n/a
10 1OKO Kd = 29.412 uM GAL C6 H12 O6 C([C@@H]1[....
11 4LKE Kd = 4.3 uM GAL PHB TRP ARG ILE ALA n/a n/a
12 2WYF Kd = 37 uM GLA MBG n/a n/a
13 3ZYB Kd = 4.2 uM GAL LYS PRO LEU NH2 PHB n/a n/a
14 4YW7 Kd = 130 nM 4J0 C44 H68 N12 O24 c1c(nnn1[C....
15 4YW6 - G0P C23 H35 N3 O8 c1cc(ccc1C....
16 4AL9 Kd = 38.8 uM GLA GLC n/a n/a
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 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 Kd = 68 uM GLA GAL GLC n/a n/a
5 4LKF Kd = 4.3 uM GAL PHB TRP LYS TYR LEU n/a n/a
6 3ZYF Kd = 14.1 uM 147 C12 H15 N O8 c1cc(ccc1[....
7 4LK7 Kd = 9.1 uM 04G GAL n/a n/a
8 3ZYH Kd = 51.5 uM G0S LYS PRO LEU NH2 n/a n/a
9 4LKD Kd = 4.5 uM GAL PHB GLN ARG SER ALA n/a n/a
10 1OKO Kd = 29.412 uM GAL C6 H12 O6 C([C@@H]1[....
11 4LKE Kd = 4.3 uM GAL PHB TRP ARG ILE ALA n/a n/a
12 2WYF Kd = 37 uM GLA MBG n/a n/a
13 3ZYB Kd = 4.2 uM GAL LYS PRO LEU NH2 PHB n/a n/a
14 4YW7 Kd = 130 nM 4J0 C44 H68 N12 O24 c1c(nnn1[C....
15 4YW6 - G0P C23 H35 N3 O8 c1cc(ccc1C....
16 4AL9 Kd = 38.8 uM GLA GLC n/a n/a
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 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 Kd = 68 uM GLA GAL GLC n/a n/a
5 4LKF Kd = 4.3 uM GAL PHB TRP LYS TYR LEU n/a n/a
6 3ZYF Kd = 14.1 uM 147 C12 H15 N O8 c1cc(ccc1[....
7 4LK7 Kd = 9.1 uM 04G GAL n/a n/a
8 3ZYH Kd = 51.5 uM G0S LYS PRO LEU NH2 n/a n/a
9 4LKD Kd = 4.5 uM GAL PHB GLN ARG SER ALA n/a n/a
10 1OKO Kd = 29.412 uM GAL C6 H12 O6 C([C@@H]1[....
11 4LKE Kd = 4.3 uM GAL PHB TRP ARG ILE ALA n/a n/a
12 2WYF Kd = 37 uM GLA MBG n/a n/a
13 3ZYB Kd = 4.2 uM GAL LYS PRO LEU NH2 PHB n/a n/a
14 4YW7 Kd = 130 nM 4J0 C44 H68 N12 O24 c1c(nnn1[C....
15 4YW6 - G0P C23 H35 N3 O8 c1cc(ccc1C....
16 4AL9 Kd = 38.8 uM GLA GLC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 56N; Similar ligands found: 40
No: Ligand ECFP6 Tc MDL keys Tc
1 56N 1 1
2 3X8 0.74 0.942857
3 GAT 0.6875 0.825
4 GAL PHB 0.634615 0.970588
5 GLA NPO 0.611111 0.647059
6 NBZ GLA 0.611111 0.647059
7 GAL NPO 0.611111 0.647059
8 147 0.611111 0.647059
9 PNA 0.611111 0.647059
10 PNW 0.611111 0.647059
11 MBE 0.611111 0.647059
12 PNG 0.611111 0.647059
13 HNW 0.589286 0.916667
14 GLA BEZ 0.568965 0.942857
15 GAA 0.568965 0.634615
16 AI1 0.5 0.75
17 145 0.491803 0.622642
18 MHD GAL 0.476923 0.622642
19 NPJ 0.470588 0.622642
20 NGB 0.470588 0.622642
21 ZZ1 GLA 0.462687 0.804878
22 ZZ1 GAL 0.462687 0.804878
23 RCB 0.457143 0.622642
24 04G GAL 0.449275 0.75
25 TRE 0.446809 0.833333
26 MBG 0.4375 0.805556
27 MMA 0.4375 0.805556
28 AMG 0.4375 0.805556
29 GYP 0.4375 0.805556
30 FYZ 0.432836 0.842105
31 G1P 0.431373 0.697674
32 GL1 0.431373 0.697674
33 XGP 0.431373 0.697674
34 M1P 0.431373 0.697674
35 MAN MAN 0.410714 0.833333
36 2M4 0.410714 0.833333
37 BGC BGC 0.410714 0.833333
38 GLA MBG 0.410714 0.789474
39 DZN 0.407895 0.785714
40 XMM 0.405797 0.647059
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YWA; Ligand: 4J9; Similar sites found: 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 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4YWA; Ligand: 4J9; Similar sites found: 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 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4YWA; Ligand: 4J9; Similar sites found: 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 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4YWA; Ligand: 4J9; Similar sites found: 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 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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