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
725.84 n/a O=C([...
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
Ligand no: 1; Ligand: ACE LEU PHE PHE GLK CF0 GLU; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE LEU PHE PHE GLK CF0 GLU 1 1
2 ACE LEU PHE 0.542169 0.767442
3 LEU GLU PHE GLN GLY 0.485437 0.755102
4 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.474576 0.788462
5 GLU THR LEU LEU ASP LEU ASP PHE LEU GLU 0.451923 0.782609
6 ACE GLN ALC ASP LEU ZCL 0.428571 0.735849
7 ALA TRP LEU PHE GLU ALA 0.428571 0.745098
8 ACE VAL PHE PHE ALA GLU ASP NH2 0.422018 0.822222
9 THR ASN GLU PHE ALA PHE 0.415094 0.744681
10 ASP PHE GLU GLU ILE 0.409524 0.782609
11 ACE MET GLU GLU VAL PHE 0.409091 0.8125
12 ALA ALA TRP LEU PHE GLU ALA 0.408 0.745098
13 ALA GLU THR PHE TYR VAL ASP GLY 0.40678 0.730769
14 LEU SER PRO ASP SER PHE LEU ASN ASP 0.40625 0.66
15 ALA GLU THR PHE 0.405941 0.729167
16 ASP PHE GLU ASP TYR GLU PHE ASP 0.405405 0.72
17 ACE GLN LEU ALA LEU PHE 0.401869 0.822222
18 THR ASN GLU PHE TYR PHE 0.401869 0.686275
19 THR ASN GLU PHE TYR ALA 0.4 0.685185
20 ACE PTR GLU DIP 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
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