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 MOLECULE 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 1256 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 (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 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....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 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....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE GLU TRP TRP TRP; Similar ligands found: 80
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE GLU TRP TRP TRP 1 1
2 TYR GLU TRP 0.640449 0.857143
3 TRP GLU GLU LEU 0.58427 0.857143
4 ASP TRP GLU ILE VAL 0.57 0.84
5 PCA GLN TRP 0.56383 0.857143
6 LYS TRP 0.560976 0.77551
7 LYS TRP LYS 0.55814 0.836735
8 GLU ASP ASN ASP TRP ASN 0.551724 0.8
9 ASP TRP ASN 0.551724 0.8
10 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.54902 0.846154
11 GLU LEU GLU LYS TRP ALA SER 0.542056 0.767857
12 PCA LYS TRP 0.536082 0.823529
13 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.530612 0.803922
14 ALA TRP LEU PHE GLU ALA 0.528302 0.895833
15 ALA LEU ASP LYS TRP ASP 0.524752 0.777778
16 ASP GLU ASP LYS TRP ASP ASP PHE 0.524272 0.823529
17 ACE ASN TRP GLU THR PHE 0.522124 0.814815
18 ALA SER ASN GLU ASN TRP GLU THR MET 0.517544 0.666667
19 PCA ASN TRP 0.505155 0.823529
20 GLU ALA ASP LYS TRP GLN SER 0.504425 0.767857
21 ALA ALA TRP LEU PHE GLU ALA 0.5 0.895833
22 ILE ASP TRP PHE GLU GLY LYS GLU 0.491803 0.8
23 GLU GLN ASP LYS TRP ALA SER 0.491228 0.767857
24 GLN GLU GLU TRP SEP THR VAL MET 0.487603 0.608696
25 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.483333 0.711864
26 GLU LEU ASP LYS TRP ALA SER 0.482456 0.724138
27 GLU ASN ASP LYS TRP ALA SER 0.482456 0.724138
28 ARG LEU TRP SER 0.480769 0.66129
29 ILE ASP TRP PHE ASP GLY LYS GLU 0.479675 0.767857
30 GLU LEU ASP LYS TRP ALA ASN 0.478261 0.736842
31 MET ASN TRP ASN ILE 0.474747 0.773585
32 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.474576 0.792453
33 GLU LEU ASP ORN TRP ALA SER 0.474138 0.736842
34 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.473684 0.709677
35 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.472222 0.68254
36 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.471545 0.716667
37 ALA LEU ASP LYS TRP ALA SER 0.468468 0.724138
38 THR SER THR THR SER VAL ALA SER SER TRP 0.46789 0.714286
39 GLU LEU ASP LYS TRP ALA GLY 0.464912 0.796296
40 ASP ASN TRP GLN ASN GLY THR SER 0.458333 0.724138
41 ASP SER LYS ASP VAL LYS GLU TRP TYR VAL ZN 0.456693 0.6875
42 ASP SER TRP LYS ASP GLY CYS TYR 0.453782 0.758621
43 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.452174 0.704918
44 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.451128 0.745763
45 R38 0.448276 0.705882
46 R59 0.448276 0.705882
47 GLU LEU ASP HOX TRP ALA SER 0.446281 0.741379
48 ACE TRP ARG VAL PRO 0.444444 0.651515
49 PRO ALA TRP LEU PHE GLU ALA 0.444444 0.830189
50 ACE TRP HIS THR ALA NH2 NH2 0.444444 0.773585
51 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.442748 0.677419
52 GLU LEU ASP HIS TRP ALA SER 0.442623 0.754386
53 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.44186 0.677419
54 TRP GLY 0.440476 0.734694
55 ILE ASP TRP PHE ASP GLY LYS ASP 0.439024 0.767857
56 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.436975 0.693548
57 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.43609 0.666667
58 FME ASP VAL GLU ALA TRP LEU 0.433071 0.763636
59 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.432203 0.646154
60 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.431818 0.6875
61 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.428571 0.661538
62 GM6 0.427083 0.672414
63 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.425197 0.716667
64 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.422764 0.711864
65 SER LEU LEU MET TRP ILE THR GLN LEU 0.420635 0.65625
66 MET TYR TRP TYR PRO TYR 0.416 0.661538
67 MET ASP TRP ASN MET HIS ALA ALA 0.416 0.728814
68 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.415493 0.623188
69 ALA PRO ALA TRP LEU PHE GLU ALA 0.414815 0.762712
70 SER LEU LEU MET TRP ILE THR GLN SER 0.414062 0.65625
71 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.413793 0.6875
72 TRP PRO TRP 0.411765 0.732143
73 TYR TRP ALA ALA ALA ALA 0.411215 0.8
74 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.407692 0.636364
75 ALA VAL PRO TRP 0.407407 0.706897
76 ARG ARG ARG ARG SER TRP TYR 0.40678 0.630769
77 SER LEU LEU MET TRP ILE THR GLN CYS 0.40458 0.65625
78 SER SER VAL VAL GLY VAL TRP TYR LEU 0.401575 0.7
79 ALA LEU ASP LYS TRP GLN ASN 0.4 0.792453
80 SER LEU LEU MET TRP ILE THR GLN ALA 0.4 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: 7
This union binding pocket(no: 1) in the query (biounit: 5fnu.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5E89 TD2 0.003914 0.42902 3.59712
2 4HZ0 1AV 0.04117 0.40161 4.22535
3 4FFG 0U8 0.01528 0.40533 4.27632
4 3KYQ DPV 0.02094 0.41388 4.52261
5 3E0M SER HIS MET ALA GLU ILE 0.02562 0.40513 8.88158
6 3DTU DXC 0.02158 0.41188 9.0106
7 2QX0 PH2 0.02024 0.40756 10.0629
Feedback