Receptor
PDB id Resolution Class Description Source Keywords
2P3C 2.1 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF THE SUBTYPE F WILD TYPE HIV PROTEASE CO WITH TL-3 INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS 1 WILD TYPE SUBTYPE F HIV PROTEASE TL-3 INHIBITOR NON-B HIV HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL CHARACTERIZATION OF B AND NON-B SUBTYPES HIV-PROTEASE: INSIGHTS INTO THE NATURAL SUSCEPTIBIL DRUG RESISTANCE DEVELOPMENT. J.MOL.BIOL. V. 369 1029 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3TL A:201;
Valid;
none;
Ki = 24 nM
909.077 C50 H64 N6 O10 C[C@@...
ACY A:302;
B:301;
B:303;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
60.052 C2 H4 O2 CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2P3C 2.1 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF THE SUBTYPE F WILD TYPE HIV PROTEASE CO WITH TL-3 INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS 1 WILD TYPE SUBTYPE F HIV PROTEASE TL-3 INHIBITOR NON-B HIV HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL CHARACTERIZATION OF B AND NON-B SUBTYPES HIV-PROTEASE: INSIGHTS INTO THE NATURAL SUSCEPTIBIL DRUG RESISTANCE DEVELOPMENT. J.MOL.BIOL. V. 369 1029 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 2P3C Ki = 24 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 2P3C Ki = 24 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 2P3C Ki = 24 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 : 2P3C; Ligand: 3TL; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 2p3c.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3WSJ MK1 20.202
2 1BAI 0Q4 49.4949
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