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 1256 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 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 : 5BVB; Ligand: DOG; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 5bvb.bio5) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5ML3 DL3 0.006506 0.43147 None
2 3SAO NKN 0.0009926 0.42309 None
3 1EPB REA 0.004287 0.41267 None
4 4JGP PYR 0.02396 0.40072 2.27273
5 5T7I LAT NAG GAL 0.0009698 0.47216 3.0303
6 5H9Q TD2 0.01079 0.41602 3.0303
7 3EW2 BTN 0.01291 0.40264 3.0303
8 4ZOM 4Q3 0.02247 0.40639 3.78788
9 5U98 1KX 0.03084 0.41376 4.54545
10 1NKI PPF 0.007486 0.42332 5.30303
11 4K3H 1OM 0.009579 0.40292 5.9322
12 1Y0G 8PP 0.02314 0.40948 6.06061
13 5DQ8 FLF 0.01361 0.40917 6.81818
14 4AZP A9M 0.001844 0.44083 7.57576
15 2GJ5 VD3 0.01032 0.42179 7.57576
16 1KQW RTL 0.003836 0.41694 7.57576
17 1GQG DCD 0.005246 0.41831 8.33333
18 4B1L FRU 0.01285 0.41725 8.33333
19 4C01 QY9 0.00802 0.40384 8.33333
20 3W9R A8S 0.008604 0.40689 9.84848
21 3RGA LSB 0.005253 0.40875 11.3636
22 3I4X DST 0.01395 0.40521 11.3636
23 2FB3 GTP 0.019 0.40106 11.3636
24 3RGA ILD 0.01383 0.40058 11.3636
25 4PSB GA3 0.01872 0.40607 13.6364
26 3FW9 SLX 0.003794 0.40188 15.1515
27 2Z77 HE7 0.01029 0.4015 34.0909
Pocket No.: 2; Query (leader) PDB : 5BVB; Ligand: DOG; 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: 5bvb.bio5) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5BVB; Ligand: DOG; Similar sites found: 13
This union binding pocket(no: 3) in the query (biounit: 5bvb.bio4) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3FW4 CAQ 0.0177 0.41711 None
2 4ZSI GLP 0.01555 0.40873 None
3 1W6O LAT 0.007731 0.40843 None
4 4ZSI 4R1 0.01756 0.40483 None
5 5I0U DCY 0.01329 0.4058 5.30303
6 3T0X DIW 0.01103 0.41729 5.69106
7 5FLJ QUE 0.01159 0.42209 6.06061
8 2ZCQ B65 0.02425 0.42849 8.33333
9 4RFR RHN 0.01176 0.41893 8.33333
10 1LN1 DLP 0.04473 0.405 8.33333
11 3ZW2 NAG GAL FUC 0.0197 0.40264 10.3448
12 3ZW2 GLA NAG GAL FUC 0.02358 0.4009 10.3448
13 4JD3 PLM 0.04688 0.41436 11.3636
Pocket No.: 4; Query (leader) PDB : 5BVB; Ligand: DOG; Similar sites found: 6
This union binding pocket(no: 4) in the query (biounit: 5bvb.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1W6P NDG GAL 0.01974 0.40294 None
2 4AZT LY2 0.008186 0.40996 1.51515
3 4BPZ GLC BGC BGC 0.01398 0.40309 8.33333
4 1SZO CAX 0.02038 0.40035 9.84848
5 4OPC PGT 0.04816 0.42571 10.6061
6 2B3B BGC 0.01024 0.40968 13.6364
Pocket No.: 5; Query (leader) PDB : 5BVB; Ligand: DOG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5BVB; 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: 5bvb.bio6) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5BVB; Ligand: DOG; Similar sites found: 4
This union binding pocket(no: 7) in the query (biounit: 5bvb.bio3) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2RDQ AKG 0.01933 0.4014 3.78788
2 4OB1 BUB 0.01352 0.40952 5.30303
3 4GID 0GH 0.04296 0.41253 9.09091
4 2QZ3 XYP XYP XYP 0.01382 0.40855 9.84848
Pocket No.: 8; Query (leader) PDB : 5BVB; Ligand: DOG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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