-->
Receptor
PDB id Resolution Class Description Source Keywords
5X54 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE KEAP1 KELCH DOMAIN IN COMPLEX WITH TETRAPEPTIDE HOMO SAPIENS TRANSCRIPTION COMPLEX INHIBITOR KELCH DOMAIN NRF2 OXIDASTRESS TRANSCRIPTION-TRANSCRIPTION INHIBITOR COMPLEX
Ref.: DISCOVERY OF A KELCH-LIKE ECH-ASSOCIATED PROTEIN 1-INHIBITORY TETRAPEPTIDE AND ITS STRUCTURAL CHARACTERIZATION BIOCHEM. BIOPHYS. RES. V. 486 620 2017 COMMUN.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE GLU TRP TRP TRP C:0;
D:0;
Valid;
Valid;
none;
none;
Kd = 10 uM
745.793 n/a O=C([...
ACT B:902;
B:901;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FNU 1.78 Å NON-ENZYME: OTHER STRUCTURE OF THE KEAP1 KELCH DOMAIN IN COMPLEX WITH A SMALL INHIBITOR. MUS MUSCULUS TRANSCRIPTION KEAP1 NRF2 OXIDATIVE STRESS
Ref.: MONO-ACIDIC INHIBITORS OF THE KELCH-LIKE ECH-ASSOCI PROTEIN 1 : NUCLEAR FACTOR ERYTHROID 2-RELATED FACT (KEAP1:NRF2) PROTEIN-PROTEIN INTERACTION WITH HIGH POTENCY IDENTIFIED BY FRAGMENT-BASED DISCOVERY. J.MED.CHEM. V. 59 3991 2016
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5FNT Kd = 0.67 uM 0PL C24 H23 Cl N4 O4 S Cn1c2ccc(c....
2 4L7C ic50 = 7.4 uM 1VW C26 H26 N6 O3 c1ccc2c(c1....
3 5FNU Kd = 0.0013 uM L6I C28 H30 N4 O6 S Cc1ccc(cc1....
4 4ZY3 - K67 C29 H30 N2 O7 S2 CCOc1ccc(c....
5 5FZJ - 75K C8 H7 N O3 Cc1nc2c(o1....
6 3ZGC - GLY ASP GLU GLU THR GLY GLU n/a n/a
7 5FNR Kd = 59 uM XMS C16 H14 Cl N3 O2 Cn1c2ccc(c....
8 5FNS Kd = 4 uM XYY C19 H21 Cl N4 O4 S Cn1c2ccc(c....
9 1X2R Ka = 5510000 M^-1 LEU ASP GLU GLU THR GLY GLU PHE LEU n/a n/a
10 5FNQ - S0W C9 H9 Cl O2 c1cc(ccc1C....
11 4L7D ic50 = 0.75 uM 1VX C27 H30 N2 O4 Cc1cccc2c1....
12 5FZN - FB2 C6 H7 N O2 S c1ccc(cc1)....
13 5X54 Kd = 10 uM ACE GLU TRP TRP TRP n/a n/a
14 4L7B ic50 = 2.3 uM 1VV C26 H26 N2 O5 c1ccc2c(c1....
15 4IQK ic50 = 2.7 uM IQK C24 H22 N2 O6 S2 COc1ccc(cc....
16 4XMB ic50 = 63 nM 41P C28 H28 N4 O8 S2 COc1ccc(cc....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5FNT Kd = 0.67 uM 0PL C24 H23 Cl N4 O4 S Cn1c2ccc(c....
2 4L7C ic50 = 7.4 uM 1VW C26 H26 N6 O3 c1ccc2c(c1....
3 5FNU Kd = 0.0013 uM L6I C28 H30 N4 O6 S Cc1ccc(cc1....
4 4ZY3 - K67 C29 H30 N2 O7 S2 CCOc1ccc(c....
5 5FZJ - 75K C8 H7 N O3 Cc1nc2c(o1....
6 3ZGC - GLY ASP GLU GLU THR GLY GLU n/a n/a
7 5FNR Kd = 59 uM XMS C16 H14 Cl N3 O2 Cn1c2ccc(c....
8 5FNS Kd = 4 uM XYY C19 H21 Cl N4 O4 S Cn1c2ccc(c....
9 1X2R Ka = 5510000 M^-1 LEU ASP GLU GLU THR GLY GLU PHE LEU n/a n/a
10 5FNQ - S0W C9 H9 Cl O2 c1cc(ccc1C....
11 4L7D ic50 = 0.75 uM 1VX C27 H30 N2 O4 Cc1cccc2c1....
12 5FZN - FB2 C6 H7 N O2 S c1ccc(cc1)....
13 5X54 Kd = 10 uM ACE GLU TRP TRP TRP n/a n/a
14 4L7B ic50 = 2.3 uM 1VV C26 H26 N2 O5 c1ccc2c(c1....
15 4IQK ic50 = 2.7 uM IQK C24 H22 N2 O6 S2 COc1ccc(cc....
16 4XMB ic50 = 63 nM 41P C28 H28 N4 O8 S2 COc1ccc(cc....
17 6FMQ - ACE DYW GLU THR GLY GLU LEU n/a n/a
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5FNT Kd = 0.67 uM 0PL C24 H23 Cl N4 O4 S Cn1c2ccc(c....
2 4L7C ic50 = 7.4 uM 1VW C26 H26 N6 O3 c1ccc2c(c1....
3 5FNU Kd = 0.0013 uM L6I C28 H30 N4 O6 S Cc1ccc(cc1....
4 4ZY3 - K67 C29 H30 N2 O7 S2 CCOc1ccc(c....
5 5FZJ - 75K C8 H7 N O3 Cc1nc2c(o1....
6 3ZGC - GLY ASP GLU GLU THR GLY GLU n/a n/a
7 5FNR Kd = 59 uM XMS C16 H14 Cl N3 O2 Cn1c2ccc(c....
8 5FNS Kd = 4 uM XYY C19 H21 Cl N4 O4 S Cn1c2ccc(c....
9 1X2R Ka = 5510000 M^-1 LEU ASP GLU GLU THR GLY GLU PHE LEU n/a n/a
10 5FNQ - S0W C9 H9 Cl O2 c1cc(ccc1C....
11 4L7D ic50 = 0.75 uM 1VX C27 H30 N2 O4 Cc1cccc2c1....
12 5FZN - FB2 C6 H7 N O2 S c1ccc(cc1)....
13 5X54 Kd = 10 uM ACE GLU TRP TRP TRP n/a n/a
14 4L7B ic50 = 2.3 uM 1VV C26 H26 N2 O5 c1ccc2c(c1....
15 4IQK ic50 = 2.7 uM IQK C24 H22 N2 O6 S2 COc1ccc(cc....
16 4XMB ic50 = 63 nM 41P C28 H28 N4 O8 S2 COc1ccc(cc....
17 6FMQ - ACE DYW GLU THR GLY GLU LEU n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE GLU TRP TRP TRP; Similar ligands found: 72
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE GLU TRP TRP TRP 1 1
2 TYR GLU TRP 0.640449 0.84
3 ACE ASN TRP GLU THR PHE 0.605769 0.814815
4 TRP GLU GLU LEU 0.577778 0.84
5 PCA GLN TRP 0.569892 0.857143
6 ASP TRP GLU ILE VAL 0.564356 0.823529
7 GLU ASP ASN ASP TRP ASN 0.539326 0.8
8 ASP TRP ASN 0.539326 0.8
9 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.538462 0.846154
10 LYS TRP 0.534884 0.764706
11 LYS TRP LYS 0.521739 0.803922
12 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.52 0.788462
13 PCA LYS TRP 0.515152 0.792453
14 ALA SER ASN GLU ASN TRP GLU THR MET 0.513043 0.666667
15 GLU LEU GLU LYS TRP ALA SER 0.508772 0.754386
16 ASP GLU ASP LYS TRP ASP ASP PHE 0.5 0.792453
17 ALA LEU ASP LYS TRP ASP 0.495327 0.75
18 PCA ASN TRP 0.494845 0.823529
19 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.486957 0.763636
20 MET ASN TRP ASN ILE 0.484848 0.773585
21 GLU ALA ASP LYS TRP GLN SER 0.483051 0.767857
22 GLN GLU GLU TRP SEP THR VAL MET 0.475806 0.6
23 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.473684 0.709677
24 GLU GLN ASP LYS TRP ALA SER 0.466667 0.767857
25 ILE ASP TRP PHE GLU GLY LYS GLU 0.464567 0.785714
26 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.464 0.7
27 PRO SER ARG TRP 0.463636 0.650794
28 ARG LEU TRP SER 0.462963 0.66129
29 GLU LEU ASP ORN TRP ALA SER 0.462185 0.724138
30 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.459459 0.68254
31 GLU LEU ASP LYS TRP ALA SER 0.458333 0.711864
32 GLU ASN ASP LYS TRP ALA SER 0.458333 0.724138
33 GLU LEU ASP LYS TRP ALA ASN 0.454545 0.724138
34 THR SER THR THR SER VAL ALA SER SER TRP 0.454545 0.701754
35 ILE ASP TRP PHE ASP GLY LYS GLU 0.453125 0.754386
36 PRO GLY LEU TRP 0.45283 0.781818
37 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.449612 0.716667
38 R38 0.448276 0.705882
39 R59 0.448276 0.705882
40 PRO ALA TRP ASP GLU THR ASN LEU 0.446154 0.693548
41 GLU LEU ASP LYS TRP ALA GLY 0.445378 0.781818
42 ACE TRP HIS THR ALA NH2 NH2 0.444444 0.759259
43 ALA LEU ASP LYS TRP ALA SER 0.444444 0.711864
44 GLU LEU ASP HOX TRP ALA SER 0.439024 0.741379
45 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.436975 0.704918
46 GLU LEU ASP HIS TRP ALA SER 0.435484 0.741379
47 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.435115 0.677419
48 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.431818 0.677419
49 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.428571 0.721311
50 SER TRP PHE GLN THR ASP LEU 0.428571 0.741379
51 GM6 0.427083 0.672414
52 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.425373 0.666667
53 ASP SER TRP LYS ASP GLY CYS TYR 0.424242 0.677419
54 TRP PRO TRP 0.421569 0.719298
55 TRP GLY 0.418605 0.76
56 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.418033 0.646154
57 PRO GLY LEU TRP LYS SER 0.414634 0.781818
58 SER LEU LEU MET TRP ILE THR GLN LEU 0.414062 0.65625
59 ILE ASP TRP PHE ASP GLY LYS ASP 0.414062 0.754386
60 ACE PHE MET AIB PM3 TRP GLU 1AC LEU NH2 0.413793 0.666667
61 TYR TRP ALA ALA ALA ALA 0.411215 0.784314
62 SER LEU LEU MET TRP ILE THR GLN SER 0.410853 0.65625
63 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.409449 0.693548
64 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.408163 0.6875
65 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.407143 0.619718
66 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.406015 0.716667
67 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.40411 0.623188
68 ALA VAL PRO TRP 0.40367 0.711864
69 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.403361 0.767857
70 MET ASP TRP ASN MET HIS ALA ALA 0.403101 0.728814
71 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.401575 0.7
72 SER LEU LEU MET TRP ILE THR GLN CYS 0.401515 0.65625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FNU; Ligand: L6I; Similar sites found with APoc: 22
This union binding pocket(no: 1) in the query (biounit: 5fnu.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 2WGV CIT 1.20968
2 5KJW 53C 2.30263
3 1WPQ 13P 2.63158
4 2ZUV NDG 2.63158
5 5GLT BGC GAL NAG GAL 3.16901
6 5ODY 9SK 3.62319
7 4HZ0 1AV 4.22535
8 4FFG 0U8 4.27632
9 5H9P TD2 4.43038
10 3KYQ DPV 4.52261
11 5A1S FLC 4.93421
12 4Y24 TD2 5.19481
13 3ZXE PGZ 6.01504
14 3RKR NAP 7.25191
15 4K79 GAL A2G 7.27273
16 5DZ2 212 7.56579
17 3QPB R1P 8.15603
18 3DTU DXC 9.0106
19 3SAO DBH 9.375
20 2FVV IHP 9.79381
21 2QX0 PH2 10.0629
22 3IWD M2T 14.7059
APoc FAQ
Feedback