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 (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6T7Z ic50 = 55 nM ACY MV5 ASA 4FB GLU THR GLY GLU n/a n/a
2 5FNT Kd = 0.67 uM 0PL C24 H23 Cl N4 O4 S Cn1c2ccc(c....
3 4L7C ic50 = 7.4 uM 1VW C26 H26 N6 O3 c1ccc2c(c1....
4 5FNU Kd = 0.0013 uM L6I C28 H30 N4 O6 S Cc1ccc(cc1....
5 7C60 Kd = 27 nM NF3 C6 H8 O4 CCOC(=O)/C....
6 4ZY3 - K67 C29 H30 N2 O7 S2 CCOc1ccc(c....
7 7C5E Kd = 8.4 nM FUM C4 H4 O4 C(=C/C(=O)....
8 5FZJ - 75K C8 H7 N O3 Cc1nc2c(o1....
9 6Z6A Kd = 3.7 uM Q9E C23 H30 N4 O6 S CC(=O)N1CC....
10 3ZGC - GLY ASP GLU GLU THR GLY GLU n/a n/a
11 5FNR Kd = 59 uM XMS C16 H14 Cl N3 O2 Cn1c2ccc(c....
12 6QMC - J6H C14 H12 Cl N O3 c1cc(ccc1[....
13 5FNS Kd = 4 uM XYY C19 H21 Cl N4 O4 S Cn1c2ccc(c....
14 1X2R Ka = 5510000 M^-1 LEU ASP GLU GLU THR GLY GLU PHE LEU n/a n/a
15 6QMD ic50 = 170 uM J6N C16 H14 Cl N3 O2 Cn1c2ccc(c....
16 6LRZ Kd = 10 nM EOU C6 H8 O4 COC(=O)/C=....
17 6UF0 ic50 = 230 nM Q5Y C26 H24 N2 O8 S2 COc1ccc(cc....
18 6V6Z ic50 = 63 nM Q5Y C26 H24 N2 O8 S2 COc1ccc(cc....
19 5FNQ - S0W C9 H9 Cl O2 c1cc(ccc1C....
20 6TYP Kd = 2.7 nM PKG C28 H28 N4 O3 CCn1c2ccc(....
21 6QME ic50 = 44 uM J6Q C17 H16 Cl N3 O2 Cc1cc(ccc1....
22 4L7D ic50 = 0.75 uM 1VX C27 H30 N2 O4 Cc1cccc2c1....
23 6TYM Kd = 13.5 nM 08A C29 H30 N4 O3 CCn1c2ccc(....
24 5FZN - FB2 C6 H7 N O2 S c1ccc(cc1)....
25 5X54 Kd = 10 uM ACE GLU TRP TRP TRP n/a n/a
26 6QMJ ic50 = 0.069 uM J6K C26 H28 N4 O5 S Cc1ccc(cc1....
27 4L7B ic50 = 2.3 uM 1VV C26 H26 N2 O5 c1ccc2c(c1....
28 4IQK ic50 = 2.7 uM IQK C24 H22 N2 O6 S2 COc1ccc(cc....
29 4XMB Kd = 44 nM 41P C28 H28 N4 O8 S2 COc1ccc(cc....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6T7Z ic50 = 55 nM ACY MV5 ASA 4FB GLU THR GLY GLU n/a n/a
2 5FNT Kd = 0.67 uM 0PL C24 H23 Cl N4 O4 S Cn1c2ccc(c....
3 4L7C ic50 = 7.4 uM 1VW C26 H26 N6 O3 c1ccc2c(c1....
4 5FNU Kd = 0.0013 uM L6I C28 H30 N4 O6 S Cc1ccc(cc1....
5 7C60 Kd = 27 nM NF3 C6 H8 O4 CCOC(=O)/C....
6 4ZY3 - K67 C29 H30 N2 O7 S2 CCOc1ccc(c....
7 7C5E Kd = 8.4 nM FUM C4 H4 O4 C(=C/C(=O)....
8 5FZJ - 75K C8 H7 N O3 Cc1nc2c(o1....
9 6Z6A Kd = 3.7 uM Q9E C23 H30 N4 O6 S CC(=O)N1CC....
10 3ZGC - GLY ASP GLU GLU THR GLY GLU n/a n/a
11 5FNR Kd = 59 uM XMS C16 H14 Cl N3 O2 Cn1c2ccc(c....
12 6QMC - J6H C14 H12 Cl N O3 c1cc(ccc1[....
13 5FNS Kd = 4 uM XYY C19 H21 Cl N4 O4 S Cn1c2ccc(c....
14 1X2R Ka = 5510000 M^-1 LEU ASP GLU GLU THR GLY GLU PHE LEU n/a n/a
15 6QMD ic50 = 170 uM J6N C16 H14 Cl N3 O2 Cn1c2ccc(c....
16 6LRZ Kd = 10 nM EOU C6 H8 O4 COC(=O)/C=....
17 6UF0 ic50 = 230 nM Q5Y C26 H24 N2 O8 S2 COc1ccc(cc....
18 6V6Z ic50 = 63 nM Q5Y C26 H24 N2 O8 S2 COc1ccc(cc....
19 5FNQ - S0W C9 H9 Cl O2 c1cc(ccc1C....
20 6TYP Kd = 2.7 nM PKG C28 H28 N4 O3 CCn1c2ccc(....
21 6QME ic50 = 44 uM J6Q C17 H16 Cl N3 O2 Cc1cc(ccc1....
22 4L7D ic50 = 0.75 uM 1VX C27 H30 N2 O4 Cc1cccc2c1....
23 6TYM Kd = 13.5 nM 08A C29 H30 N4 O3 CCn1c2ccc(....
24 5FZN - FB2 C6 H7 N O2 S c1ccc(cc1)....
25 5X54 Kd = 10 uM ACE GLU TRP TRP TRP n/a n/a
26 6QMJ ic50 = 0.069 uM J6K C26 H28 N4 O5 S Cc1ccc(cc1....
27 4L7B ic50 = 2.3 uM 1VV C26 H26 N2 O5 c1ccc2c(c1....
28 4IQK ic50 = 2.7 uM IQK C24 H22 N2 O6 S2 COc1ccc(cc....
29 4XMB Kd = 44 nM 41P C28 H28 N4 O8 S2 COc1ccc(cc....
30 6QMK ic50 = 0.047 uM J8H C27 H28 N4 O6 S Cc1ccc(cc1....
31 6FMQ - ACE DYW GLU THR GLY GLU LEU n/a n/a
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6T7Z ic50 = 55 nM ACY MV5 ASA 4FB GLU THR GLY GLU n/a n/a
2 5FNT Kd = 0.67 uM 0PL C24 H23 Cl N4 O4 S Cn1c2ccc(c....
3 4L7C ic50 = 7.4 uM 1VW C26 H26 N6 O3 c1ccc2c(c1....
4 5FNU Kd = 0.0013 uM L6I C28 H30 N4 O6 S Cc1ccc(cc1....
5 7C60 Kd = 27 nM NF3 C6 H8 O4 CCOC(=O)/C....
6 4ZY3 - K67 C29 H30 N2 O7 S2 CCOc1ccc(c....
7 7C5E Kd = 8.4 nM FUM C4 H4 O4 C(=C/C(=O)....
8 5FZJ - 75K C8 H7 N O3 Cc1nc2c(o1....
9 6Z6A Kd = 3.7 uM Q9E C23 H30 N4 O6 S CC(=O)N1CC....
10 3ZGC - GLY ASP GLU GLU THR GLY GLU n/a n/a
11 5FNR Kd = 59 uM XMS C16 H14 Cl N3 O2 Cn1c2ccc(c....
12 6QMC - J6H C14 H12 Cl N O3 c1cc(ccc1[....
13 5FNS Kd = 4 uM XYY C19 H21 Cl N4 O4 S Cn1c2ccc(c....
14 1X2R Ka = 5510000 M^-1 LEU ASP GLU GLU THR GLY GLU PHE LEU n/a n/a
15 6QMD ic50 = 170 uM J6N C16 H14 Cl N3 O2 Cn1c2ccc(c....
16 6LRZ Kd = 10 nM EOU C6 H8 O4 COC(=O)/C=....
17 6UF0 ic50 = 230 nM Q5Y C26 H24 N2 O8 S2 COc1ccc(cc....
18 6V6Z ic50 = 63 nM Q5Y C26 H24 N2 O8 S2 COc1ccc(cc....
19 5FNQ - S0W C9 H9 Cl O2 c1cc(ccc1C....
20 6TYP Kd = 2.7 nM PKG C28 H28 N4 O3 CCn1c2ccc(....
21 6QME ic50 = 44 uM J6Q C17 H16 Cl N3 O2 Cc1cc(ccc1....
22 4L7D ic50 = 0.75 uM 1VX C27 H30 N2 O4 Cc1cccc2c1....
23 6TYM Kd = 13.5 nM 08A C29 H30 N4 O3 CCn1c2ccc(....
24 5FZN - FB2 C6 H7 N O2 S c1ccc(cc1)....
25 5X54 Kd = 10 uM ACE GLU TRP TRP TRP n/a n/a
26 6QMJ ic50 = 0.069 uM J6K C26 H28 N4 O5 S Cc1ccc(cc1....
27 4L7B ic50 = 2.3 uM 1VV C26 H26 N2 O5 c1ccc2c(c1....
28 4IQK ic50 = 2.7 uM IQK C24 H22 N2 O6 S2 COc1ccc(cc....
29 4XMB Kd = 44 nM 41P C28 H28 N4 O8 S2 COc1ccc(cc....
30 6QMK ic50 = 0.047 uM J8H C27 H28 N4 O6 S Cc1ccc(cc1....
31 6FMQ - ACE DYW GLU THR GLY GLU LEU n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE GLU TRP TRP TRP; Similar ligands found: 83
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 0.551724 0.8
8 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.54902 0.846154
9 ASP TRP ASN 0.539326 0.8
10 LYS TRP 0.534884 0.745098
11 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.527778 0.754386
12 ALA TRP LEU PHE GLU ALA 0.523364 0.877551
13 LYS TRP LYS 0.521739 0.803922
14 PCA LYS TRP 0.515152 0.792453
15 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.514852 0.788462
16 ALA SER ASN GLU ASN TRP GLU THR MET 0.513043 0.666667
17 GLU LEU GLU LYS TRP ALA SER 0.508772 0.754386
18 ASP GLU ASP LYS TRP ASP ASP PHE 0.5 0.792453
19 ALA ALA TRP LEU PHE GLU ALA 0.495575 0.877551
20 ALA LEU ASP LYS TRP ASP 0.495327 0.75
21 ARG VAL LYS GLU LYS TYR GLN HIS LEU TRP 0.495238 0.843137
22 PCA ASN TRP 0.494845 0.823529
23 GLU ALA ASP LYS TRP GLN SER 0.483051 0.767857
24 GLN GLU GLU TRP SEP THR VAL MET 0.479675 0.6
25 MET ASN TRP ASN ILE 0.479592 0.773585
26 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.473684 0.709677
27 GLU GLN ASP LYS TRP ALA SER 0.466667 0.767857
28 ILE ASP TRP PHE GLU GLY LYS GLU 0.464567 0.785714
29 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.464 0.7
30 PRO SER ARG TRP 0.463636 0.650794
31 ARG LEU TRP SER 0.462963 0.66129
32 GLU LEU ASP ORN TRP ALA SER 0.462185 0.724138
33 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.459459 0.68254
34 GLU LEU ASP LYS TRP ALA SER 0.458333 0.711864
35 GLU ASN ASP LYS TRP ALA SER 0.458333 0.724138
36 PRO ALA TRP LEU PHE GLU ALA 0.456 0.8
37 GLU LEU ASP LYS TRP ALA ASN 0.454545 0.724138
38 ASP ASN TRP GLN ASN GLY THR SER 0.454545 0.724138
39 THR SER THR THR SER VAL ALA SER SER TRP 0.454545 0.701754
40 ILE ASP TRP PHE ASP GLY LYS GLU 0.453125 0.754386
41 PRO GLY LEU TRP 0.45283 0.781818
42 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.449612 0.716667
43 R59 0.448276 0.705882
44 R38 0.448276 0.705882
45 PRO ALA TRP ASP GLU THR ASN LEU 0.446154 0.693548
46 GLU LEU ASP LYS TRP ALA GLY 0.445378 0.781818
47 ACE TRP HIS THR ALA NH2 NH2 0.444444 0.759259
48 ACE TRP ARG VAL PRO 0.444444 0.651515
49 ALA LEU ASP LYS TRP ALA SER 0.444444 0.711864
50 GLU LEU ASP HOX TRP ALA SER 0.439024 0.741379
51 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.436975 0.704918
52 GLU LEU ASP HIS TRP ALA SER 0.435484 0.741379
53 TRP GLY 0.435294 0.76
54 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.435115 0.677419
55 FME ASP VAL GLU ALA TRP LEU 0.433071 0.763636
56 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.431818 0.677419
57 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.428571 0.721311
58 GM6 0.427083 0.672414
59 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.425373 0.666667
60 ASP SER TRP LYS ASP GLY CYS TYR 0.424242 0.677419
61 VAL GLY LEU TRP LYS SER 0.423423 0.732143
62 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.421875 0.814815
63 TRP PRO TRP 0.421569 0.719298
64 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.420635 0.651515
65 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.418033 0.646154
66 ALA PRO ALA TRP LEU PHE GLU ALA 0.414815 0.75
67 PRO GLY LEU TRP LYS SER 0.414634 0.781818
68 SER LEU LEU MET TRP ILE THR GLN LEU 0.414062 0.65625
69 ILE ASP TRP PHE ASP GLY LYS ASP 0.414062 0.754386
70 ACE PHE MET AIB PM3 TRP GLU 1AC LEU NH2 0.413793 0.666667
71 TYR TRP ALA ALA ALA ALA 0.411215 0.784314
72 SER LEU LEU MET TRP ILE THR GLN SER 0.410853 0.65625
73 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.409449 0.693548
74 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.408163 0.6875
75 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.406015 0.716667
76 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.40411 0.623188
77 ALA VAL PRO TRP 0.40367 0.711864
78 ALA TRP VAL ILE PRO ALA 0.403509 0.672131
79 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.403361 0.767857
80 MET TYR TRP TYR PRO TYR 0.403101 0.651515
81 MET ASP TRP ASN MET HIS ALA ALA 0.403101 0.728814
82 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.401575 0.7
83 SER LEU LEU MET TRP ILE THR GLN CYS 0.401515 0.65625
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE GLU TRP TRP TRP; Similar ligands found: 0
No: Ligand Similarity coefficient
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5fnu.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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