Receptor
PDB id Resolution Class Description Source Keywords
5HC2 1.99 Å NON-ENZYME: OTHER STRUCTURE OF ESTERASE EST22 MUTANT-S188A WITH P-NITROPHENOL UNCULTURED BACTERIUM ESTERASE EST22 HYDROLASE
Ref.: STRUCTURAL INSIGHTS OF A HORMONE SENSITIVE LIPASE H EST22. SCI REP V. 6 28550 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IMD A:402;
A:403;
B:402;
C:402;
D:402;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
69.085 C3 H5 N2 c1c[n...
NPO B:401;
A:401;
D:401;
C:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
139.109 C6 H5 N O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HC0 1.4 Å NON-ENZYME: OTHER STRUCTURE OF ESTERASE EST22 WITH P-NITROPHENOL UNCULTURED BACTERIUM ESTERASE EST22 HYDROLASE
Ref.: STRUCTURAL INSIGHTS OF A HORMONE SENSITIVE LIPASE H EST22. SCI REP V. 6 28550 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5HC2 - NPO C6 H5 N O3 c1cc(ccc1[....
2 5HC0 - NPO C6 H5 N O3 c1cc(ccc1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5HC2 - NPO C6 H5 N O3 c1cc(ccc1[....
2 5HC0 - NPO C6 H5 N O3 c1cc(ccc1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5HC2 - NPO C6 H5 N O3 c1cc(ccc1[....
2 5HC0 - NPO C6 H5 N O3 c1cc(ccc1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NPO; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 NPO 1 1
2 BPN 0.46875 0.8
3 4NB 0.454545 0.8
4 AAN 0.444444 0.736842
5 4NM 0.424242 0.714286
6 PNZ 0.424242 0.657895
7 259 0.424242 0.675676
8 4NS 0.416667 0.659574
9 4NP 0.416667 0.756098
10 NBZ 0.413793 0.806452
11 4NC 0.411765 0.815789
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HC0; Ligand: NPO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5hc0.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5HC0; Ligand: NPO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5hc0.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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