Receptor
PDB id Resolution Class Description Source Keywords
5BVB 2.06 Å NON-ENZYME: OTHER ENGINEERED DIGOXIGENIN BINDER DIG5.1A SYNTHETIC CONSTRUCT ENGINEERED COMPUTATIONALLY DESIGNED DESIGNED LIGAND BINDEDIGOXIGENIN DE NOVO PROTEIN
Ref.: CSAR BENCHMARK EXERCISE 2013: EVALUATION OF RESULTS COMBINED COMPUTATIONAL PROTEIN DESIGN, DOCKING, AND SCORING/RANKING CHALLENGE. J.CHEM.INF.MODEL. V. 56 1022 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DOG A:201;
C:201;
D:201;
B:201;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 0.498 uM
390.513 C23 H34 O5 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BVB 2.06 Å NON-ENZYME: OTHER ENGINEERED DIGOXIGENIN BINDER DIG5.1A SYNTHETIC CONSTRUCT ENGINEERED COMPUTATIONALLY DESIGNED DESIGNED LIGAND BINDEDIGOXIGENIN DE NOVO PROTEIN
Ref.: CSAR BENCHMARK EXERCISE 2013: EVALUATION OF RESULTS COMBINED COMPUTATIONAL PROTEIN DESIGN, DOCKING, AND SCORING/RANKING CHALLENGE. J.CHEM.INF.MODEL. V. 56 1022 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5BVB Kd = 0.498 uM DOG C23 H34 O5 C[C@]12CC[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4J8T Kd = 168 nM DOG C23 H34 O5 C[C@]12CC[....
2 5BVB Kd = 0.498 uM DOG C23 H34 O5 C[C@]12CC[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4J8T Kd = 168 nM DOG C23 H34 O5 C[C@]12CC[....
2 5BVB Kd = 0.498 uM DOG C23 H34 O5 C[C@]12CC[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DOG; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 DOG 1 1
2 DTX 0.6 0.955556
3 DGX 0.588785 0.882353
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BVB; Ligand: DOG; 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: 5bvb.bio5) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5BVB; Ligand: DOG; 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: 5bvb.bio5) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5BVB; Ligand: DOG; 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: 5bvb.bio4) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5BVB; Ligand: DOG; 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: 5bvb.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5BVB; Ligand: DOG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5bvb.bio6) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5BVB; Ligand: DOG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5bvb.bio6) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5BVB; Ligand: DOG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 5bvb.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5BVB; Ligand: DOG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5bvb.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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