Receptor
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 ENGINEERING DIGOXIGENIN DIGITOXIGENIN LIGAND BINDING PROTEIN
Ref.: STRUCTURAL MECHANISM OF SPECIFIC LIGAND RECOGNITION BY A LIPOCALIN TAILORED FOR THE COMPLEXATION OF DIGOXIGENIN. J.MOL.BIOL. V. 330 385 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTX A:700;
Valid;
none;
Kd = 2 nM
374.514 C23 H34 O4 C[C@]...
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 ENGINEERING DIGOXIGENIN DIGITOXIGENIN LIGAND BINDING PROTEIN
Ref.: STRUCTURAL MECHANISM OF SPECIFIC LIGAND RECOGNITION BY A LIPOCALIN TAILORED FOR THE COMPLEXATION OF DIGOXIGENIN. 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 473 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 355 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 272 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
Ligand no: 1; Ligand: DTX; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DTX 1 1
2 DOG 0.6 0.955556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LNM; Ligand: DTX; Similar sites found: 58
This union binding pocket(no: 1) in the query (biounit: 1lnm.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4H6B 10Y 0.008998 0.41593 2.17391
2 4H6B 10X 0.01278 0.40453 2.17391
3 1ZB6 GST 0.0101 0.40412 2.71739
4 1ODM ASV 0.009083 0.40052 2.71739
5 1ZB6 DIN 0.01148 0.40033 2.71739
6 2G30 ALA ALA PHE 0.0001176 0.52497 3.26087
7 2VDF OCT 0.003475 0.41912 3.26087
8 4KBA 1QM 0.006208 0.42839 3.80435
9 5DQ8 FLF 0.006511 0.41388 3.80435
10 4ANW O92 0.009547 0.40774 3.80435
11 4P5Z Q7M 0.01789 0.40101 3.80435
12 4MPO AMP 0.02041 0.4022 3.92157
13 4XIZ LPP 0.005626 0.41923 4.28571
14 2AXR ABL 0.01298 0.41753 4.34783
15 4JH6 FCN 0.01538 0.40871 4.34783
16 3TL1 JRO 0.01751 0.41022 4.40252
17 3E7S AT2 0.002288 0.46006 4.8913
18 5A89 ADP 0.01713 0.40667 5.12821
19 5A89 FMN 0.01713 0.40667 5.12821
20 3OQJ 3CX 0.008056 0.41826 5.43478
21 5HA0 LTD 0.002316 0.42786 5.76923
22 5MRH Q9Z 0.006001 0.42912 5.97826
23 3HDY GDU 0.01587 0.42241 6.52174
24 3HDY FAD 0.04285 0.40076 6.52174
25 3HDY FDA 0.04408 0.40016 6.52174
26 1ERB ETR 0.007957 0.40596 6.55738
27 4FFG 0U8 0.001051 0.46388 7.06522
28 1V6A TRE 0.01655 0.41269 7.06522
29 2WSA MYA 0.04157 0.40983 7.6087
30 2WSA 646 0.04157 0.40983 7.6087
31 3FW4 CAQ 0.00361 0.4179 7.86517
32 1YKJ FAD 0.007636 0.4378 8.15217
33 1YKJ PHB 0.007636 0.4378 8.15217
34 1OUK 084 0.02 0.4321 8.15217
35 3SXF BK5 0.008089 0.41336 8.15217
36 2YNE YNE 0.04422 0.40893 8.15217
37 2YNE NHW 0.04422 0.40893 8.15217
38 1RYD GLC 0.02802 0.40218 8.69565
39 3G5D 1N1 0.02427 0.40458 9.23913
40 5FLJ QUE 0.005099 0.40812 9.78261
41 4TWP AXI 0.02064 0.4038 9.78261
42 1V7R CIT 0.002061 0.47264 10.3261
43 2YG2 S1P 0.00261 0.42059 11.0465
44 2YG2 FLC 0.005715 0.41078 11.0465
45 2ORO 228 0.0065 0.41054 11.413
46 5LXT GTP 0.03939 0.4065 11.413
47 5BVE 4VG 0.03416 0.40373 12.5
48 1DZK PRZ 0.005714 0.41308 12.7389
49 3KRR DQX 0.02288 0.41345 13.0435
50 3I7V ATP 0.0183 0.40429 14.1791
51 2QHV OC9 0.02042 0.40254 14.6739
52 1QM5 PLP 0.02135 0.40481 15.2174
53 1VJY 460 0.01121 0.40462 16.3043
54 3AD8 PYC 0.03176 0.40947 17.1717
55 3AD8 FAD 0.03176 0.40947 17.1717
56 4MNS 2AX 0.00682 0.4297 22.6415
57 4IAW LIZ 0.006507 0.42277 42.9348
58 2HZQ STR 0.00001083 0.57943 46.5517
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