Receptor
PDB id Resolution Class Description Source Keywords
5F5K 2.4 Å EC: 3.4.21.105 E.COLI GLPG Y205F MUTANT COMPLEXED WITH ALDEHYDE INHIBITOR I DMPC/CHAPSO BICELLE ESCHERICHIA COLI GLPG RHOMBOID INTRAMEMBRANE PROTEASE BICELLE ALDEHYDE INHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES AND INHIBITION KINETICS REVEAL A TWO-STAGE CATALYTIC MECHANISM WITH DRUG DESIGN IMPL FOR RHOMBOID PROTEOLYSIS. MOL.CELL V. 61 329 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE ARG LYS VAL ARG MET 5XU B:500;
Valid;
Atoms found LESS than expected: % Diff = 0.415;
ic50 = 2.9 uM
460.624 n/a S(CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5F5K 2.4 Å EC: 3.4.21.105 E.COLI GLPG Y205F MUTANT COMPLEXED WITH ALDEHYDE INHIBITOR I DMPC/CHAPSO BICELLE ESCHERICHIA COLI GLPG RHOMBOID INTRAMEMBRANE PROTEASE BICELLE ALDEHYDE INHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES AND INHIBITION KINETICS REVEAL A TWO-STAGE CATALYTIC MECHANISM WITH DRUG DESIGN IMPL FOR RHOMBOID PROTEOLYSIS. MOL.CELL V. 61 329 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6PJ4 - VAL ARG MET n/a n/a
2 5F5K ic50 = 2.9 uM ACE ARG LYS VAL ARG MET 5XU n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6PJ4 - VAL ARG MET n/a n/a
2 5F5K ic50 = 2.9 uM ACE ARG LYS VAL ARG MET 5XU n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6PJ4 - VAL ARG MET n/a n/a
2 5F5K ic50 = 2.9 uM ACE ARG LYS VAL ARG MET 5XU n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE ARG LYS VAL ARG MET 5XU; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ARG LYS VAL ARG MET 5XU 1 1
2 ALA MET ARG VAL 0.636364 1
3 VAL ARG MET 0.518519 0.978261
4 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.511364 0.8
5 ALA ARG VAL SER MET ARG ARG MET SEP ASN 0.489796 0.709677
6 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.47191 0.854167
7 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.471154 0.884615
8 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.460784 0.803571
9 ASN ARG LEU MET LEU THR GLY 0.455446 0.821429
10 ALA ALA LEU THR ARG ALA 0.452632 0.807692
11 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.445652 0.754717
12 ALA ARG THR ALY GLN THR ALA 0.44 0.719298
13 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.44 0.725806
14 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.439024 0.791667
15 ARG ARG ARG ARG ARG ARG ARG ARG 0.439024 0.791667
16 ARG ASP ALA ALA 0.433735 0.78
17 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.431373 0.75
18 ALA THR ILE MET MET GLN ARG GLY 0.425532 0.770833
19 THR ILE MET MET GLN ARG GLY 0.423077 0.789474
20 ALA ARG M3L SER 0.417582 0.762712
21 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.417582 0.722222
22 ASP ALA GLU PHE ARG HIS ASP 0.416667 0.754717
23 ARG ARG GLY MET NH2 0.41573 0.88
24 ALA ARG 9AT 0.4125 0.769231
25 GLU ARG GLY MET THR 0.405941 0.849057
26 LYS ALA ALA ARG M3L SER ALA 0.40566 0.737705
27 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.404762 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE ARG LYS VAL ARG MET 5XU; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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