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 1443 families.
1 6FMQ - ACE DYW GLU THR GLY GLU LEU n/a n/a
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 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 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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