Receptor
PDB id Resolution Class Description Source Keywords
4J8T 2.05 Å NON-ENZYME: OTHER ENGINEERED DIGOXIGENIN BINDER DIG10.2 PSEUDOMONAS AERUGINOSA ENGINEERED COMPUTATIONALLY DESIGNED DIGOXIGENIN-BINDING DIGOXIGENIN BINDING PROTEIN
Ref.: COMPUTATIONAL DESIGN OF LIGAND-BINDING PROTEINS WIT AFFINITY AND SELECTIVITY. NATURE V. 501 212 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DOG B:201;
D:201;
C:201;
A:201;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 168 nM
390.513 C23 H34 O5 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4J8T 2.05 Å NON-ENZYME: OTHER ENGINEERED DIGOXIGENIN BINDER DIG10.2 PSEUDOMONAS AERUGINOSA ENGINEERED COMPUTATIONALLY DESIGNED DIGOXIGENIN-BINDING DIGOXIGENIN BINDING PROTEIN
Ref.: COMPUTATIONAL DESIGN OF LIGAND-BINDING PROTEINS WIT AFFINITY AND SELECTIVITY. NATURE V. 501 212 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4J8T Kd = 168 nM 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 1068 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 922 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 : 4J8T; Ligand: DOG; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 4j8t.bio3) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2NNQ T4B 0.01947 0.41632 2.29008
2 4IAE 1DX 0.03126 0.40284 2.91971
3 5AIG VPR 0.006125 0.40055 3.2
4 4XBT 3ZQ 0.003043 0.43007 4.37956
5 4XBT FLC 0.003437 0.42759 4.37956
6 5FLJ QUE 0.01225 0.40713 4.37956
7 1UNB PN1 0.004833 0.43864 5.10949
8 1UNB AKG 0.004259 0.43859 5.10949
9 2XMY CDK 0.03074 0.42281 5.10949
10 3STD MQ0 0.0112 0.41376 5.83942
11 2JEN GLC GLC BGC XYS BGC XYS 0.01476 0.40324 7.29927
12 1ZM1 BGC BGC BGC 0.007801 0.40887 8.75912
13 2B3B GLC 0.00506 0.40123 8.75912
14 4PSB GA3 0.03346 0.40029 13.1387
15 3PQB VGP 0.008672 0.41429 16.7883
16 2Z77 HE7 0.01183 0.40612 21.8978
Pocket No.: 2; Query (leader) PDB : 4J8T; Ligand: DOG; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 4j8t.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3SAO NKN 0.003695 0.40694 None
2 1E8G FCR 0.02715 0.40925 4.37956
3 3B8X G4M 0.01895 0.41027 5.10949
4 1EKO I84 0.03845 0.40325 5.83942
5 1EKO NAP 0.03845 0.40243 5.83942
6 3GWT 066 0.02302 0.40278 8.0292
7 4DSG UDP 0.03247 0.41762 8.75912
8 4DSG FAD 0.03247 0.41762 8.75912
9 2X32 OTP 0.03428 0.40661 10.219
Pocket No.: 3; Query (leader) PDB : 4J8T; Ligand: DOG; 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: 4j8t.bio5) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4J8T; Ligand: DOG; 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: 4j8t.bio5) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4J8T; Ligand: DOG; Similar sites found: 5
This union binding pocket(no: 5) in the query (biounit: 4j8t.bio5) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5ML3 DL3 0.02439 0.40366 3.64964
2 1E8G FAD 0.0357 0.401 4.37956
3 3VQ2 LP4 LP5 MYR DAO 0.02004 0.41256 5.10949
4 3UU7 2OH 0.01866 0.40329 5.83942
5 4AZP A9M 0.003822 0.42629 10.219
Pocket No.: 6; Query (leader) PDB : 4J8T; Ligand: DOG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4j8t.bio5) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4J8T; Ligand: DOG; Similar sites found: 12
This union binding pocket(no: 7) in the query (biounit: 4j8t.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3D78 NBB 0.02517 0.4076 None
2 2FTB OLA 0.03319 0.40152 None
3 1LBF 137 0.02376 0.40061 None
4 4P7X YCP 0.008478 0.40922 4.37956
5 4P7X AKG 0.008478 0.40922 4.37956
6 1OLM VTQ 0.02293 0.40137 5.83942
7 4V24 GYR 0.01471 0.40801 8.75912
8 2B3B BGC 0.004726 0.40219 8.75912
9 1QIN GIP 0.01039 0.42345 9.48905
10 1R5L VIV 0.01916 0.40243 12.4088
11 1ZB6 GST 0.01806 0.40907 14.5985
12 1ZB6 DIN 0.01725 0.40878 14.5985
Pocket No.: 8; Query (leader) PDB : 4J8T; Ligand: DOG; Similar sites found: 3
This union binding pocket(no: 8) in the query (biounit: 4j8t.bio4) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UWJ MYA 0.02374 0.42275 5.10949
2 4UWJ 7L5 0.02374 0.42275 5.10949
3 4LA7 A1O 0.01297 0.40338 8.0292
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