Receptor
PDB id Resolution Class Description Source Keywords
1NLI 1.93 Å EC: 3.2.2.22 COMPLEX OF [E160A-E189A] TRICHOSANTHIN AND ADENINE TRICHOSANTHES KIRILOWII PROTEIN-DNA COMPLEX RIBOSOME-INACTIVATING PROTEIN HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE INTERACTION OF [E160A-E189A]-TRICHOSANTHIN WITH ADENINE. TOXICON V. 41 575 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADE A:248;
Valid;
none;
Kd = 260 uM
135.127 C5 H5 N5 c1[nH...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NLI 1.93 Å EC: 3.2.2.22 COMPLEX OF [E160A-E189A] TRICHOSANTHIN AND ADENINE TRICHOSANTHES KIRILOWII PROTEIN-DNA COMPLEX RIBOSOME-INACTIVATING PROTEIN HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE INTERACTION OF [E160A-E189A]-TRICHOSANTHIN WITH ADENINE. TOXICON V. 41 575 2003
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1GIU - ADE C5 H5 N5 c1[nH]c2c(....
2 1MRK - FMC C10 H13 N5 O4 c1nc2c(c(n....
3 1QD2 - ADE C5 H5 N5 c1[nH]c2c(....
4 1TCS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 1MRJ - ADN C10 H13 N5 O4 c1nc(c2c(n....
6 1NLI Kd = 260 uM ADE C5 H5 N5 c1[nH]c2c(....
7 1GIS - DA C10 H14 N5 O6 P c1nc(c2c(n....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1GIU - ADE C5 H5 N5 c1[nH]c2c(....
2 1MRK - FMC C10 H13 N5 O4 c1nc2c(c(n....
3 1QD2 - ADE C5 H5 N5 c1[nH]c2c(....
4 1TCS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 1MRJ - ADN C10 H13 N5 O4 c1nc(c2c(n....
6 1NLI Kd = 260 uM ADE C5 H5 N5 c1[nH]c2c(....
7 1GIS - DA C10 H14 N5 O6 P c1nc(c2c(n....
8 1AHB - FMP C10 H14 N5 O7 P c1nc2c(c(n....
9 1AHA - ADE C5 H5 N5 c1[nH]c2c(....
10 3N1N - GUN C5 H5 N5 O c1[nH]c2c(....
11 3V2K - ADE C5 H5 N5 c1[nH]c2c(....
12 3RL9 - ADE C5 H5 N5 c1[nH]c2c(....
13 3SJ6 - RIP C5 H10 O5 C1[C@H]([C....
14 1MRH - FMC C10 H13 N5 O4 c1nc2c(c(n....
15 3U6Z - ADE C5 H5 N5 c1[nH]c2c(....
16 1MRG - ADN C10 H13 N5 O4 c1nc(c2c(n....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5DDZ - ASP ASP ASP MET GLY PHE GLY LEU PHE ASP n/a n/a
2 4MX5 ic50 = 28 uM 5MX C17 H17 N7 O4 c1ccc(cc1)....
3 4HV7 ic50 = 300 uM 19J C11 H11 N7 O5 c1c(nc2c(n....
4 3PX8 ic50 = 230 uM JP2 C7 H5 N5 O3 c1c(nc2c(n....
5 5GU4 Kd = 3.4 uM ASP ASP MET GLY PHE GLY LEU PHE ASP n/a n/a
6 1BR6 Ki = 0.6 mM PT1 C14 H12 N6 O3 c1cc(ccc1C....
7 4ESI ic50 = 70 uM 0RB C10 H9 N9 O2 c1c([nH]nn....
8 4HV3 ic50 = 115 uM 19L C21 H20 N8 O6 c1ccc2c(c1....
9 1BR5 Ki = 2 mM NEO C9 H11 N5 O4 c1c(nc2c(n....
10 3EJ5 ic50 = 0.27 mM EJ5 C14 H15 N3 O4 c1cc(ccc1C....
11 4MX1 ic50 = 209 uM 1MX C16 H16 N8 O3 c1ccc(cc1)....
12 3PX9 ic50 = 380 uM JP3 C12 H10 N6 O3 c1cc(oc1)C....
13 4HUO ic50 = 20 uM RS8 C18 H17 N7 O5 c1ccc(cc1)....
14 2P8N Kd = 700 uM ADE C5 H5 N5 c1[nH]c2c(....
15 1J1M - TRE C12 H22 O11 C([C@@H]1[....
16 4Q2V - 0XE C21 H18 O11 c1ccc(cc1)....
17 4HUP ic50 = 15 uM 19M C27 H26 N8 O6 c1ccc(cc1)....
18 1IFS - ADE C5 H5 N5 c1[nH]c2c(....
19 1IFU - FMC C10 H13 N5 O4 c1nc2c(c(n....
20 3HIO - C2X C51 H72 N21 O29 P5 CO[C@@H]1[....
21 2PJO Kd = 900 mM NMU C2 H6 N2 O CNC(=O)N
22 2R3D Kd = 1.4 M ACM C2 H5 N O CC(=O)N
23 3KU0 - ADE C5 H5 N5 c1[nH]c2c(....
24 2QET - ADE C5 H5 N5 c1[nH]c2c(....
25 1LPC - CMP C10 H12 N5 O6 P c1nc(c2c(n....
26 1GIU - ADE C5 H5 N5 c1[nH]c2c(....
27 1MRK - FMC C10 H13 N5 O4 c1nc2c(c(n....
28 1QD2 - ADE C5 H5 N5 c1[nH]c2c(....
29 1TCS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
30 1MRJ - ADN C10 H13 N5 O4 c1nc(c2c(n....
31 1NLI Kd = 260 uM ADE C5 H5 N5 c1[nH]c2c(....
32 1GIS - DA C10 H14 N5 O6 P c1nc(c2c(n....
33 1AHB - FMP C10 H14 N5 O7 P c1nc2c(c(n....
34 1AHA - ADE C5 H5 N5 c1[nH]c2c(....
35 3N1N - GUN C5 H5 N5 O c1[nH]c2c(....
36 3V2K - ADE C5 H5 N5 c1[nH]c2c(....
37 3RL9 - ADE C5 H5 N5 c1[nH]c2c(....
38 3SJ6 - RIP C5 H10 O5 C1[C@H]([C....
39 1MRH - FMC C10 H13 N5 O4 c1nc2c(c(n....
40 3U6Z - ADE C5 H5 N5 c1[nH]c2c(....
41 1MRG - ADN C10 H13 N5 O4 c1nc(c2c(n....
42 1J1S - FMP C10 H14 N5 O7 P c1nc2c(c(n....
43 1D6A - GUN C5 H5 N5 O c1[nH]c2c(....
44 1QCI - ADE C5 H5 N5 c1[nH]c2c(....
45 3LE7 - ADE C5 H5 N5 c1[nH]c2c(....
46 3HIW Ki = 3.9 nM C2X C51 H72 N21 O29 P5 CO[C@@H]1[....
47 3HIV Ki = 7.5 nM TXN C37 H52 N15 O20 P3 CO[C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADE; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 ADE 1 1
2 PM6 0.5 0.742857
3 ES4 0.463415 0.685714
4 6AP 0.428571 0.9375
5 XQG 0.422222 0.648649
6 M02 0.411765 0.630435
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NLI; Ligand: ADE; Similar sites found: 14
This union binding pocket(no: 1) in the query (biounit: 1nli.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5F1H 5U6 0.00529 0.42626 None
2 4G86 BNT 0.01075 0.43827 2.01613
3 1J78 OLA 0.01408 0.4332 2.41935
4 4OVZ P85 0.02249 0.40493 2.41935
5 2OBM ADP 0.01742 0.42068 3.22581
6 3R9V DXC 0.02792 0.40565 4.43548
7 3IT7 TLA 0.01817 0.4053 4.94506
8 2VOH CIT 0.002649 0.44896 5.73248
9 5OCA 9QZ 0.03762 0.40688 6.34921
10 2Z7I 742 0.03543 0.40218 10.0806
11 3KP6 SAL 0.009057 0.43806 10.596
12 1TV5 N8E 0.01823 0.4182 11.2903
13 5CQG 55C 0.02626 0.41725 12.5
14 1XZ3 ICF 0.01947 0.40209 22.4138
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