Receptor
PDB id Resolution Class Description Source Keywords
1MHW 1.9 Å EC: 3.4.22.15 DESIGN OF NON-COVALENT INHIBITORS OF HUMAN CATHEPSIN L. FROM RESIDUE PROREGION TO OPTIMIZED TRIPEPTIDES HOMO SAPIENS CATHEPSIN L CYSTEINE PROTEASE HYDROLASE-HYDROLASE INHIBITO
Ref.: DESIGN OF NON-COVALENT INHIBITORS OF HUMAN CATHEPSI THE 96-RESIDUE PROREGION TO OPTIMIZED TRIPEPTIDES J.MED.CHEM. V. 45 5321 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BP4 CYS DAR TYR PEA E:41;
F:41;
G:41;
H:41;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 45 nM
739.942 n/a SCC(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MHW 1.9 Å EC: 3.4.22.15 DESIGN OF NON-COVALENT INHIBITORS OF HUMAN CATHEPSIN L. FROM RESIDUE PROREGION TO OPTIMIZED TRIPEPTIDES HOMO SAPIENS CATHEPSIN L CYSTEINE PROTEASE HYDROLASE-HYDROLASE INHIBITO
Ref.: DESIGN OF NON-COVALENT INHIBITORS OF HUMAN CATHEPSI THE 96-RESIDUE PROREGION TO OPTIMIZED TRIPEPTIDES J.MED.CHEM. V. 45 5321 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1MHW Ki = 45 nM BP4 CYS DAR TYR PEA 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 1 families.
1 1MHW Ki = 45 nM BP4 CYS DAR TYR PEA 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 1 families.
1 1MHW Ki = 45 nM BP4 CYS DAR TYR PEA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BP4 CYS DAR TYR PEA; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 BP4 CYS DAR TYR PEA 1 1
2 NSX 0.554688 0.910714
3 OPT 0.530303 0.909091
4 NSZ 0.503937 0.793103
5 NSY 0.48062 0.803571
6 PHE ARG TYR LEU GLY 0.424242 0.864407
7 PHE TYR ARG ALA LEU MET 0.421429 0.806452
8 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.411348 0.864407
9 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.409091 0.898305
10 SER ASP TYR GLN ARG LEU 0.407692 0.8
11 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.402778 0.85
12 SER SER ARG LYS GLU TYR TYR ALA 0.4 0.847458
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MHW; Ligand: BP4 CYS DAR TYR PEA; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 1mhw.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GMP NAG MAN 0.01142 0.42542 4
2 1UKG MMA 0.01432 0.42525 4
3 1Q8S MAN MMA 0.02849 0.40629 4
4 1C3M MAN MAN 0.04289 0.41071 4.7619
5 2PEL LBT 0.02521 0.4037 5.71429
6 4XMF HSM 0.02203 0.40782 6.28571
7 4CP8 MLI 0.01856 0.41371 7.42857
8 3R51 MMA 0.01146 0.42597 7.5
9 4UP4 NAG 0.02826 0.40428 9.52381
10 4UP4 NDG 0.02826 0.40428 9.52381
11 2XYA 7L4 0.0077 0.44615 11.9048
12 2GUD MAN 0.03634 0.41355 11.9048
13 2HYR BGC GLC 0.0236 0.40911 11.9048
14 2GUC MAN 0.04141 0.40721 11.9048
15 3VY6 BGC BGC 0.04305 0.40527 11.9048
16 1HQL GLA MBG 0.02576 0.40072 11.9048
17 2CCV A2G 0.000882 0.49237 14.2857
18 1LOB MMA 0.01709 0.4081 14.2857
19 1ZX5 LFR 0.02651 0.40369 16.6667
20 4ISS TAR 0.02153 0.40728 19.0476
21 1PTR PRB 0.02531 0.40792 21.4286
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