Receptor
PDB id Resolution Class Description Source Keywords
6FMQ 2.1 Å NON-ENZYME: OTHER KEAP1 - PEPTIDE COMPLEX HOMO SAPIENS KEAP1 KELCH-DOMAIN NRF2 NEURODEGENERATIVE INHIBITOR PEPBINDING PROTEIN
Ref.: MODIFIED PEPTIDE INHIBITORS OF THE KEAP1-NRF2 PROTEIN-PROTEIN INTERACTION INCORPORATING UNNATURAL ACIDS. CHEMBIOCHEM V. 19 1810 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:704;
A:705;
A:707;
B:704;
A:706;
A:703;
B:703;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
EDO A:702;
A:701;
B:702;
B:701;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
NA B:708;
B:705;
A:709;
A:710;
B:707;
A:708;
B:706;
 Invalid;
Part of Protein;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
22.99 Na [Na+]
ACE DYW GLU THR GLY GLU LEU D:1;
 Valid;
 none;
 submit data
796.764 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6FMQ 2.1 Å NON-ENZYME: OTHER KEAP1 - PEPTIDE COMPLEX HOMO SAPIENS KEAP1 KELCH-DOMAIN NRF2 NEURODEGENERATIVE INHIBITOR PEPBINDING PROTEIN
Ref.: MODIFIED PEPTIDE INHIBITORS OF THE KEAP1-NRF2 PROTEIN-PROTEIN INTERACTION INCORPORATING UNNATURAL ACIDS. CHEMBIOCHEM V. 19 1810 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6FMQ - ACE DYW GLU THR GLY GLU LEU n/a n/a
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 DYW GLU THR GLY GLU LEU; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE DYW GLU THR GLY GLU LEU 1 1
2 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.507937 0.741935
3 GLY ASP GLU GLU THR GLY GLU 0.432203 0.7
4 ACE GLU ALA GLN THR ARG LEU 0.403101 0.71875
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE DYW GLU THR GLY GLU LEU; 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 : 6FMQ; Ligand: ACE DYW GLU THR GLY GLU LEU; 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: 6fmq.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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