Receptor
PDB id Resolution Class Description Source Keywords
2AZC 2.01 Å EC: 3.4.23.16 HIV-1 PROTEASE NL4-3 6X MUTANT HUMAN IMMUNODEFICIENCY VIRUS 1 HIV PROTEASE INHIBITOR TL-3 6X HYDROLASE-HYDROLASE INHICOMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE MECHANISMS OF DRUG RES IN HIV-1 PROTEASE NL4-3 J.MOL.BIOL. V. 356 967 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3TL A:200;
B:200;
 Valid;
Valid;
 none;
none;
 ic50 = 183 nM
909.077 C50 H64 N6 O10 C[C@@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2AZC 2.01 Å EC: 3.4.23.16 HIV-1 PROTEASE NL4-3 6X MUTANT HUMAN IMMUNODEFICIENCY VIRUS 1 HIV PROTEASE INHIBITOR TL-3 6X HYDROLASE-HYDROLASE INHICOMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE MECHANISMS OF DRUG RES IN HIV-1 PROTEASE NL4-3 J.MOL.BIOL. V. 356 967 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 2AZC ic50 = 183 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2AZC ic50 = 183 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2AZC ic50 = 183 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3TL; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 3TL 1 1
2 BBL 0.521739 0.673913
3 PHP 0.506173 0.781818
4 ZAF 0.505882 0.759259
5 A79 0.483146 0.7
6 A76 0.483146 0.7
7 A77 0.483146 0.7
8 PHQ DTH 0.472973 0.666667
9 RUN 0.465347 0.754386
10 AGF 0.460674 0.694915
11 0P1 0.447917 0.77193
12 BAY 0.441176 0.640625
13 2Z4 0.435897 0.758621
14 AI 0.411215 0.65625
Similar Ligands (3D)
Ligand no: 1; Ligand: 3TL; 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 : 2AZC; Ligand: 3TL; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 2azc.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3SM2 478 46.4646
2 1BAI 0Q4 48.4848
Pocket No.: 2; Query (leader) PDB : 2AZC; Ligand: 3TL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2azc.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2AZC; Ligand: 3TL; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 2azc.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3WSJ MK1 20.202
2 3WSJ MK1 20.202
3 1BAI 0Q4 48.4848
Pocket No.: 4; Query (leader) PDB : 2AZC; Ligand: 3TL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2azc.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2AZC; Ligand: 3TL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2azc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2AZC; Ligand: 3TL; Similar sites found with APoc: 2
This union binding pocket(no: 6) in the query (biounit: 2azc.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3WSJ MK1 20.202
2 3WSJ MK1 20.202
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