Receptor
PDB id Resolution Class Description Source Keywords
4l1a 1.9 Å EC: 3.-.-.- CRYSTALLOGRAPHIC STUDY OF MULTI-DRUG RESISTANT HIV-1 PROTEAS LOPINAVIR COMPLEX: MECHANISM OF DRUG RECOGNITION AND RESIST HUMAN IMMUNODEFICIENCY VIRUS 1 HIV-1 PROTEASE MULTI-DRUG RESISTANCE IC50 LOPINAVIR PROTHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTALLOGRAPHIC STUDY OF MULTI-DRUG RESISTANT HIV-PROTEASE LOPINAVIR COMPLEX: MECHANISM OF DRUG RECOG AND RESISTANCE. BIOCHEM.BIOPHYS.RES.COMMUN. V. 437 199 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AB1 A:101;
 Valid;
 none;
 ic50 = 5.39 nM
628.801 C37 H48 N4 O5 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4L1A 1.9 Å EC: 3.-.-.- CRYSTALLOGRAPHIC STUDY OF MULTI-DRUG RESISTANT HIV-1 PROTEAS LOPINAVIR COMPLEX: MECHANISM OF DRUG RECOGNITION AND RESIST HUMAN IMMUNODEFICIENCY VIRUS 1 HIV-1 PROTEASE MULTI-DRUG RESISTANCE IC50 LOPINAVIR PROTHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTALLOGRAPHIC STUDY OF MULTI-DRUG RESISTANT HIV-PROTEASE LOPINAVIR COMPLEX: MECHANISM OF DRUG RECOG AND RESISTANCE. BIOCHEM.BIOPHYS.RES.COMMUN. V. 437 199 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 4L1A ic50 = 5.39 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 4L1A ic50 = 5.39 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4L1A ic50 = 5.39 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AB1; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 AB1 1 1
2 MU0 0.591667 0.818182
3 OR1 0.516129 0.706667
4 R36 0.508621 0.704225
5 R37 0.495726 0.704225
6 0DO 0.42963 0.705882
Similar Ligands (3D)
Ligand no: 1; Ligand: AB1; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4L1A; Ligand: AB1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4l1a.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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