Receptor
PDB id Resolution Class Description Source Keywords
6PJ4 2.3 Å EC: 3.4.21.105 TIME-RESOLVED STRUCTURAL SNAPSHOT OF PROTEOLYSIS BY GLPG INS MEMBRANE ESCHERICHIA COLI INHIBITOR COMPLEX MEMBRANE PROTEIN MEMBRANE PROTEIN-INHIBICOMPLEX
Ref.: TEN CATALYTIC SNAPSHOTS OF RHOMBOID INTRAMEMBRANE PROTEOLYSIS FROM GATE OPENING TO PEPTIDE RELEASE. NAT.STRUCT.MOL.BIOL. V. 26 910 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
VAL ARG MET B:497;
 Valid;
 Atoms found LESS than expected: % Diff = 0.037;
 submit data
390.553 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: VAL ARG MET; Similar ligands found: 42
No: Ligand ECFP6 Tc MDL keys Tc
1 VAL ARG MET 1 1
2 ALA MET ARG VAL 0.556962 0.978261
3 MET ARG THR GLY ASN ALA XSN 0.520548 0.933333
4 ACE ARG LYS VAL ARG MET 5XU 0.518519 0.978261
5 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.513158 0.770833
6 ARG ARG ARG ARG ARG ARG ARG ARG 0.513158 0.770833
7 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.5 0.722222
8 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.5 0.703704
9 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.5 0.918367
10 ALA ILE ARG SER 0.488095 0.784314
11 VAL ALA PHE ARG SER 0.484211 0.754717
12 ALA ARG M3L SER 0.482353 0.745763
13 VAL ALA ARG SER 0.481481 0.784314
14 ALA ARG THR LYS GLN THR ALA ARG 0.478261 0.709091
15 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.47619 0.755102
16 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.463158 0.745763
17 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.462366 0.763636
18 ALA ARG 9AT 0.447368 0.75
19 ARG ARG GLY MET NH2 0.447059 0.86
20 GLU ALY ARG 0.444444 0.75
21 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.442308 0.865385
22 VAL ASP ASP ASP MET 0.441558 0.653846
23 ACE ALA ARG THR LYS GLN 0.44086 0.722222
24 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.4375 0.732143
25 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.4375 0.8125
26 MET ALA ARG 0.433735 0.916667
27 ASN ARG LEU ILE LEU THR GLY 0.431579 0.803922
28 ALA ARG VAL SER MET ARG ARG MET SEP ASN 0.43 0.693548
29 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.429825 0.714286
30 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.427083 0.788462
31 ALA TYR ARG 0.426966 0.690909
32 ARG ARG ALA ALA 0.426829 0.795918
33 ARG ALA ARG 0.417722 0.826087
34 GLU GLU GLU ASP GLY TPO MET LYS ARG ASN 0.417391 0.698413
35 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.413043 0.735849
36 ASN ARG LEU MET LEU THR GLY 0.411765 0.803571
37 GLY ALA ARG 0.410256 0.808511
38 THR ALA ARG M3L SER THR 0.409091 0.745763
39 CYS ALA ARG ALA TYR 0.407407 0.847826
40 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.406593 0.833333
41 GLU ARG GLY MET THR 0.40404 0.830189
42 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.40404 0.649123
Similar Ligands (3D)
Ligand no: 1; Ligand: VAL ARG MET; 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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