Receptor
PDB id Resolution Class Description Source Keywords
1N0S 2 Å NON-ENZYME: BINDING ENGINEERED LIPOCALIN FLUA IN COMPLEX WITH FLUORESCEIN PIERIS BRASSICAE PIERIS BRASSICAE LIPOCALIN ANTICALIN PROTEIN ENGINEERINGFLUORESCEIN BINDING PROTEIN
Ref.: CRYSTALLOGRAPHIC ANALYSIS OF AN "ANTICALIN" WITH TA SPECIFICITY FOR FLUORESCEIN REVEALS HIGH STRUCTURAL PLASTICITY OF THE LIPOCALIN LOOP REGION. PROTEINS V. 53 121 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FLU A:500;
B:501;
 Valid;
Valid;
 none;
none;
 Kd = 35.2 nM
332.306 C20 H12 O5 c1ccc...
SO4 B:185;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LNM 1.9 Å NON-ENZYME: BINDING ANTICALIN DIGA16 IN COMPLEX WITH DIGITOXIGENIN PIERIS BRASSICAE PIERIS BRASSICAE LIPOCALIN ANTICALIN GENETICAL ENGINEERINDIGOXIGENIN DIGITOXIGENIN LIGAND BINDING PROTEIN
Ref.: STRUCTURAL MECHANISM OF SPECIFIC LIGAND RECOGNITION LIPOCALIN TAILORED FOR THE COMPLEXATION OF DIGOXIGE J.MOL.BIOL. V. 330 385 2003
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 1LKE Kd = 30.2 nM DOG C23 H34 O5 C[C@]12CC[....
2 1N0S Kd = 35.2 nM FLU C20 H12 O5 c1ccc(c(c1....
3 1LNM Kd = 2 nM DTX C23 H34 O4 C[C@]12CC[....
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 1LKE Kd = 30.2 nM DOG C23 H34 O5 C[C@]12CC[....
2 1N0S Kd = 35.2 nM FLU C20 H12 O5 c1ccc(c(c1....
3 1LNM Kd = 2 nM DTX C23 H34 O4 C[C@]12CC[....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 1LKE Kd = 30.2 nM DOG C23 H34 O5 C[C@]12CC[....
2 1N0S Kd = 35.2 nM FLU C20 H12 O5 c1ccc(c(c1....
3 1LNM Kd = 2 nM DTX C23 H34 O4 C[C@]12CC[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FLU; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FLU 1 1
2 A4F 0.693333 0.820513
Similar Ligands (3D)
Ligand no: 1; Ligand: FLU; Similar ligands found: 12
No: Ligand Similarity coefficient
1 9ZZ 0.9296
2 S3O 0.9152
3 FLG 0.9151
4 8JF 0.9083
5 1M1 0.8852
6 FIS 0.8790
7 A0B 0.8683
8 QVB 0.8678
9 18F 0.8669
10 LYE 0.8650
11 M2N 0.8529
12 RHQ 0.8529
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LNM; Ligand: DTX; 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: 1lnm.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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