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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@]...
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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 1443 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 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 : 4J8T; Ligand: DOG; Similar sites found with APoc: 22
This union binding pocket(no: 1) in the query (biounit: 4j8t.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2GJ5 VD3 None
2 4YLZ LAT NAG GAL None
3 2NNQ T4B 2.29008
4 5T7I LAT NAG GAL 2.91971
5 4IAE 1DX 2.91971
6 2QL9 CIT 3.09278
7 5AIG VPR 3.2
8 5JSP DQY 4.37956
9 1NWW HPN 4.37956
10 5FLJ QUE 4.37956
11 1UNB PN1 5.10949
12 1UNB AKG 5.10949
13 2XMY CDK 5.10949
14 3B8X G4M 5.10949
15 3STD MQ0 5.83942
16 4L4J NAG NAG BMA MAN NAG 8.0292
17 2B3B GLC 8.75912
18 2B3B BGC 8.75912
19 1ZM1 BGC BGC BGC 8.75912
20 5UR6 8KM 12.4088
21 3PQB VGP 16.7883
22 2Z77 HE7 21.8978
Pocket No.: 2; Query (leader) PDB : 4J8T; Ligand: DOG; Similar sites found with APoc: 14
This union binding pocket(no: 2) in the query (biounit: 4j8t.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3SAO NKN None
2 1OGX EQU None
3 4AIA ADK 4.37956
4 1E8G FCR 4.37956
5 1XON PIL 4.37956
6 1EKO I84 5.83942
7 1EKO NAP 5.83942
8 2WA4 069 6.56934
9 3GWT 066 8.0292
10 5OHJ 9VE 8.0292
11 4DSG UDP 8.75912
12 4DSG FAD 8.75912
13 2X32 OTP 10.219
14 3TKY N7I 10.9489
Pocket No.: 3; Query (leader) PDB : 4J8T; 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: 4j8t.bio5) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4J8T; Ligand: DOG; Similar sites found with APoc: 17
This union binding pocket(no: 4) in the query (biounit: 4j8t.bio5) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2P7Q GG6 None
2 2FTB OLA None
3 4Y2B EPK 3.64964
4 4P7X AKG 4.37956
5 4P7X YCP 4.37956
6 3VQ2 LP4 LP5 MYR DAO 5.10949
7 1OLM VTQ 5.83942
8 5W1E PHB 6.56934
9 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 7.29927
10 5AE9 OKO 7.29927
11 4V24 GYR 8.75912
12 1QIN GIP 9.48905
13 4AZP A9M 10.219
14 4Q0P 0MK 10.219
15 1R5L VIV 12.4088
16 1ZB6 GST 14.5985
17 1ZB6 DIN 14.5985
Pocket No.: 5; Query (leader) PDB : 4J8T; Ligand: DOG; Similar sites found with APoc: 14
This union binding pocket(no: 5) in the query (biounit: 4j8t.bio5) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6HDT BTN None
2 1Y9Q MED 1.45985
3 5D48 L96 2.18978
4 4Z28 BTN 2.23881
5 1W6O LAT 2.23881
6 5ML3 DL3 3.64964
7 1E8G FAD 4.37956
8 3EW2 BTN 4.44444
9 1SZO CAX 5.10949
10 4MG9 27K 5.83942
11 3UU7 2OH 5.83942
12 4JNJ BTN 9.56522
13 5VGS 9A4 11.465
14 1NX4 AKG 12.4088
Pocket No.: 6; Query (leader) PDB : 4J8T; Ligand: DOG; Similar sites found with APoc: 2
This union binding pocket(no: 6) in the query (biounit: 4j8t.bio5) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5UWA 8ND 5.10949
2 6BQC LOP 13.8686
Pocket No.: 7; Query (leader) PDB : 4J8T; 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: 4j8t.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4J8T; Ligand: DOG; Similar sites found with APoc: 2
This union binding pocket(no: 8) in the query (biounit: 4j8t.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4BPZ GLC BGC BGC 2.91971
2 4LA7 A1O 8.0292
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