Receptor
PDB id Resolution Class Description Source Keywords
2HAL 1.35 Å EC: 3.4.22.28 AN EPISULFIDE CATION (THIIRANIUM RING) TRAPPED IN THE ACTIVE HAV 3C PROTEINASE INACTIVATED BY PEPTIDE-BASED KETONE INHIB HEPATITIS A VIRUS HEPATITIS A VIRUS 3C PROTEASE INHIBITOR DESIGN METHYLKETOEPISULFIDE PICORNAIN HYDROLASE-HYDROLASE INHIBITOR COMPLE
Ref.: AN EPISULFIDE CATION (THIIRANIUM RING) TRAPPED IN T SITE OF HAV 3C PROTEINASE INACTIVATED BY PEPTIDE-BA KETONE INHIBITORS. J.MOL.BIOL. V. 361 673 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE LEU PHE PHE GLK CF0 GLU I:1;
 Valid;
 none;
 submit data
726.848 n/a O=C(N...
BBL A:901;
 Invalid;
 none;
 submit data
223.225 C11 H13 N O4 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2HAL 1.35 Å EC: 3.4.22.28 AN EPISULFIDE CATION (THIIRANIUM RING) TRAPPED IN THE ACTIVE HAV 3C PROTEINASE INACTIVATED BY PEPTIDE-BASED KETONE INHIB HEPATITIS A VIRUS HEPATITIS A VIRUS 3C PROTEASE INHIBITOR DESIGN METHYLKETOEPISULFIDE PICORNAIN HYDROLASE-HYDROLASE INHIBITOR COMPLE
Ref.: AN EPISULFIDE CATION (THIIRANIUM RING) TRAPPED IN T SITE OF HAV 3C PROTEINASE INACTIVATED BY PEPTIDE-BA KETONE INHIBITORS. J.MOL.BIOL. V. 361 673 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2HAL - ACE LEU PHE PHE GLK CF0 GLU n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2HAL - ACE LEU PHE PHE GLK CF0 GLU n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2HAL - ACE LEU PHE PHE GLK CF0 GLU n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE LEU PHE PHE GLK CF0 GLU; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE LEU PHE PHE GLK CF0 GLU 1 1
2 ACE LEU PHE 0.628571 0.813953
3 SER GLY ILE PHE LEU GLU THR SER 0.49505 0.75
4 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.485981 0.823529
5 ACE SER LEU ASN PHE 0.483146 0.711538
6 GLU ASN LEU TYR PHE GLN 0.475728 0.803922
7 ALA LEU ASP LEU PHE 0.46988 0.777778
8 LEU GLU PHE GLN GLY 0.46875 0.755102
9 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.458333 0.8125
10 VAL TYR ARG SER LEU SEP PHE GLU 0.457944 0.627119
11 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.454545 0.803922
12 ACE VAL PHE PHE ALA GLU ASP NH2 0.44898 0.844444
13 PHE LEU SER TYR LYS 0.442308 0.714286
14 PHE LEU GLU LYS 0.4375 0.755102
15 ACE PHE LYS PHE PSA LEU AAR 0.434783 0.683333
16 ALA GLU THR PHE 0.433333 0.787234
17 THR ASN GLU PHE ALA PHE 0.431579 0.765957
18 LYS LEU PHE SER PHE GLY GLY 0.43 0.703704
19 ASP ASP ASP MET GLY PHE GLY LEU PHE ASP 0.428571 0.77551
20 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.428571 0.803922
21 PHE LEU ALA TYR LYS 0.428571 0.769231
22 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.428571 0.735849
23 SER LEU ARG PHE LEU TYR GLU GLY 0.42735 0.66129
24 ACE PHE ASP GLU MET GLU GLU CYS 0.424242 0.745098
25 THR ASN GLU PHE TYR ALA 0.423077 0.75
26 ALA TRP LEU PHE GLU ALA 0.419643 0.764706
27 THR PRO ASP TYR PHE LEU 0.417476 0.706897
28 THR ASN GLU PHE TYR PHE 0.416667 0.74
29 ACE PHE ALA THR ALA NH2 0.41573 0.723404
30 PHE ARG TYR LEU GLY 0.412844 0.706897
31 ACE GLN ALC ASP LEU PHE 0.412844 0.795918
32 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.412281 0.754717
33 THR LEU MET THR GLY GLN LEU GLY LEU PHE 0.41 0.770833
34 SER ALA ASN SER PHE THR LEU ILE GLY GLU 0.409836 0.722222
35 ALA PHE THR 0.409639 0.733333
36 ACE MET GLU GLU VAL PHE 0.408163 0.8125
37 LYS VAL LEU PHE LEU ASP GLY 0.407407 0.72549
38 ASP PHE GLU GLU ILE 0.40625 0.765957
39 ARG GLN ALA ASN PHE LEU GLY LYS ILE ASN 0.405941 0.666667
40 SER LEU PHE ASN THR VAL ALA THR LEU 0.403509 0.711538
41 LEU SER PRO ASP SER PHE LEU ASN ASP 0.402299 0.66
42 PHE LEU 0.4 0.727273
43 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.4 0.706897
44 LEU PRO SER PHE GLU THR ALA LEU 0.4 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE LEU PHE PHE GLK CF0 GLU; 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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