Receptor
PDB id Resolution Class Description Source Keywords
4BF2 2.11 Å EC: 2.7.11.25 CRYSTAL STRUCTURES OF ASK1-INHIBITOR COMPLEXES HOMO SAPIENS TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF ASK1-INHIBTOR COMPLEXES PROVI PLATFORM FOR STRUCTURE BASED DRUG DESIGN. PROTEIN SCI. V. 22 1071 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
STU A:1940;
B:1941;
 Valid;
Valid;
 none;
none;
 submit data
466.531 C28 H26 N4 O3 C[C@@...
ACT B:1942;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
GOL A:1941;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6E2O 2.39 Å EC: 2.7.11.25 ASK1 KINASE DOMAIN COMPLEX WITH INHIBITOR HOMO SAPIENS PROTEIN KINASE INHIBITOR COMPLEX TRANSFERASE-INHIBITOR COM
Ref.: ASK1 CONTRIBUTES TO FIBROSIS AND DYSFUNCTION IN MOD KIDNEY DISEASE. J. CLIN. INVEST. V. 128 4485 2018
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5V24 ic50 = 400 nM 8V7 C14 H14 N6 O S CC(C)n1cnn....
2 5UOX ic50 = 5.012 nM 8GY C21 H23 N5 O3 C[C@H](CO)....
3 6VRE ic50 = 21 nM RFG C19 H19 N9 O2 CC(C)n1cnn....
4 6E2O Kd = 2.9 nM S0L C23 H21 N7 O c1cc(cc(c1....
5 4BIB ic50 = 0.63 uM IEO C15 H16 N4 O2 c1cc(c2c(c....
6 4BF2 - STU C28 H26 N4 O3 C[C@@]12[C....
7 6E2N ic50 = 12.5 nM KK8 C22 H18 N6 O c1cc(cc(c1....
8 2CLQ - STU C28 H26 N4 O3 C[C@@]12[C....
9 4BIE ic50 = 0.79 uM IE6 C14 H16 N4 O2 S2 Cc1cc2c(cc....
10 6E2M ic50 = 2200 nM KK7 C15 H13 N5 O Cn1cnnc1c2....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5V24 ic50 = 400 nM 8V7 C14 H14 N6 O S CC(C)n1cnn....
2 5UOX ic50 = 5.012 nM 8GY C21 H23 N5 O3 C[C@H](CO)....
3 6VRE ic50 = 21 nM RFG C19 H19 N9 O2 CC(C)n1cnn....
4 6E2O Kd = 2.9 nM S0L C23 H21 N7 O c1cc(cc(c1....
5 4BIB ic50 = 0.63 uM IEO C15 H16 N4 O2 c1cc(c2c(c....
6 4BF2 - STU C28 H26 N4 O3 C[C@@]12[C....
7 6E2N ic50 = 12.5 nM KK8 C22 H18 N6 O c1cc(cc(c1....
8 2CLQ - STU C28 H26 N4 O3 C[C@@]12[C....
9 4BIE ic50 = 0.79 uM IE6 C14 H16 N4 O2 S2 Cc1cc2c(cc....
10 6E2M ic50 = 2200 nM KK7 C15 H13 N5 O Cn1cnnc1c2....
11 4BHN ic50 = 13 nM BH9 C21 H21 N5 O CC(C)(C)c1....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5V24 ic50 = 400 nM 8V7 C14 H14 N6 O S CC(C)n1cnn....
2 5UOX ic50 = 5.012 nM 8GY C21 H23 N5 O3 C[C@H](CO)....
3 6VRE ic50 = 21 nM RFG C19 H19 N9 O2 CC(C)n1cnn....
4 6E2O Kd = 2.9 nM S0L C23 H21 N7 O c1cc(cc(c1....
5 4BIB ic50 = 0.63 uM IEO C15 H16 N4 O2 c1cc(c2c(c....
6 4BF2 - STU C28 H26 N4 O3 C[C@@]12[C....
7 6E2N ic50 = 12.5 nM KK8 C22 H18 N6 O c1cc(cc(c1....
8 2CLQ - STU C28 H26 N4 O3 C[C@@]12[C....
9 4BIE ic50 = 0.79 uM IE6 C14 H16 N4 O2 S2 Cc1cc2c(cc....
10 6E2M ic50 = 2200 nM KK7 C15 H13 N5 O Cn1cnnc1c2....
11 4BHN ic50 = 13 nM BH9 C21 H21 N5 O CC(C)(C)c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: STU; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 STU 1 1
2 UCN 0.666667 0.892308
3 KSA 0.535714 0.882353
Similar Ligands (3D)
Ligand no: 1; Ligand: STU; Similar ligands found: 1
No: Ligand Similarity coefficient
1 UCM 0.8960
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6E2O; Ligand: S0L; Similar sites found with APoc: 56
This union binding pocket(no: 1) in the query (biounit: 6e2o.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
1 6AC9 ANP 19.322
2 6JKM ADP 31.5254
3 3TXO 07U 33.2203
4 3TXO 07U 33.2203
5 6P5S 3NG 33.2203
6 2QLU ADE 34.2373
7 4NM5 ADP 34.2373
8 4NM5 ADP 34.2373
9 4UX9 ANP 34.5763
10 6YLC OXW 34.9153
11 6PJX SGV 35.2542
12 3SRV S19 35.7401
13 1V0O INR 35.7639
14 6VRF ADP 35.9322
15 1BYG STU 36.6906
16 4AU8 Z3R 37.2881
17 4AU8 Z3R 37.2881
18 4AU8 Z3R 37.2881
19 4AU8 Z3R 37.2881
20 1UNH IXM 37.6712
21 5Y80 IRE 37.9661
22 2ZV2 609 38.6441
23 5HVJ ANP 38.6441
24 3M2W L8I 39.661
25 6QF4 ADP 39.661
26 5JZJ AN2 40
27 3DLS ADP 40.339
28 3DLS ADP 40.339
29 3DLS ADP 40.339
30 3DLS ADP 40.339
31 3DLS ADP 40.339
32 3DLS ADP 40.339
33 3DLS ADP 40.339
34 3DLS ADP 40.339
35 3DLS ADP 40.339
36 3DLS ADP 40.339
37 3DLS ADP 40.339
38 3DLS ADP 40.339
39 4DC2 ADE 41.6949
40 5Y86 HRM 42.0339
41 4BCN T9N 42.7119
42 4CFU 2WC 42.7119
43 2V7O DRN 42.7119
44 4CFU 2WC 42.7119
45 2HY0 306 43.3898
46 2VN9 GVD 43.3898
47 2VN9 GVD 43.3898
48 2VZ6 FEF 44.0678
49 6QAV HVH 45.7143
50 6QAV HVH 45.7143
51 3GGF GVD 46.1017
52 3GGF GVD 46.1017
53 3GGF GVD 46.1017
54 5LXM ADP 46.9965
55 5AX9 4KT 48.1356
56 5AX9 4KT 48.1356
Pocket No.: 2; Query (leader) PDB : 6E2O; Ligand: S0L; Similar sites found with APoc: 37
This union binding pocket(no: 2) in the query (biounit: 6e2o.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
1 6AC9 ANP 19.322
2 6JKM ADP 31.5254
3 2QLU ADE 34.2373
4 4NM5 ADP 34.2373
5 4NM5 ADP 34.2373
6 4UX9 ANP 34.5763
7 6YLC OXW 34.9153
8 3SRV S19 35.7401
9 1V0O INR 35.7639
10 6VRF ADP 35.9322
11 1BYG STU 36.6906
12 4AU8 Z3R 37.2881
13 4AU8 Z3R 37.2881
14 4AU8 Z3R 37.2881
15 4AU8 Z3R 37.2881
16 5HVJ ANP 38.6441
17 3M2W L8I 39.661
18 6QF4 ADP 39.661
19 5JZJ AN2 40
20 3DLS ADP 40.339
21 3DLS ADP 40.339
22 3DLS ADP 40.339
23 3DLS ADP 40.339
24 4DC2 ADE 41.6949
25 5Y86 HRM 42.0339
26 4CFU 2WC 42.7119
27 2V7O DRN 42.7119
28 4CFU 2WC 42.7119
29 2VN9 GVD 43.3898
30 2HY0 306 43.3898
31 2VN9 GVD 43.3898
32 6QAV HVH 45.7143
33 6QAV HVH 45.7143
34 3GGF GVD 46.1017
35 5LXM ADP 46.9965
36 5AX9 4KT 48.1356
37 5AX9 4KT 48.1356
APoc FAQ
Feedback