Receptor
PDB id Resolution Class Description Source Keywords
6FIV 1.9 Å EC: 3.4.23.16 STRUCTURAL STUDIES OF HIV AND FIV PROTEASES COMPLEXED WITH A EFFICIENT INHIBITOR OF FIV PR FELINE IMMUNODEFICIENCY VIRUS FIV PROTEASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL STUDIES OF FIV AND HIV-1 PROTEASES COMPL AN EFFICIENT INHIBITOR OF FIV PROTEASE PROTEINS V. 38 29 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3TL A:201;
Valid;
none;
Ki = 8.3 nM
909.077 C50 H64 N6 O10 C[C@@...
SO4 A:251;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6FIV 1.9 Å EC: 3.4.23.16 STRUCTURAL STUDIES OF HIV AND FIV PROTEASES COMPLEXED WITH A EFFICIENT INHIBITOR OF FIV PR FELINE IMMUNODEFICIENCY VIRUS FIV PROTEASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL STUDIES OF FIV AND HIV-1 PROTEASES COMPL AN EFFICIENT INHIBITOR OF FIV PROTEASE PROTEINS V. 38 29 2000
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 2HAH Ki = 10 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
2 3OGQ ic50 = 30 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
3 3FIV - ACE ALN VAL LEU ALA GLU ALN NH2 n/a n/a
4 6FIV Ki = 8.3 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
5 4FIV Ki = 300 nM LP1 C45 H58 N6 O7 CC[C@@H](C....
6 5FIV Ki = 22 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
7 2FIV - ACE ALN VAL STA GLU ALN NH2 n/a n/a
8 1B11 Ki = 41 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
9 1FIV Ki = 260 nM ACE ALN VAL STA GLU ALN NH2 n/a n/a
10 3OGP ic50 = 36 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2HAH Ki = 10 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
2 3OGQ ic50 = 30 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
3 3FIV - ACE ALN VAL LEU ALA GLU ALN NH2 n/a n/a
4 6FIV Ki = 8.3 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
5 4FIV Ki = 300 nM LP1 C45 H58 N6 O7 CC[C@@H](C....
6 5FIV Ki = 22 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
7 2FIV - ACE ALN VAL STA GLU ALN NH2 n/a n/a
8 1B11 Ki = 41 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
9 1FIV Ki = 260 nM ACE ALN VAL STA GLU ALN NH2 n/a n/a
10 3OGP ic50 = 36 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2HAH Ki = 10 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
2 3OGQ ic50 = 30 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
3 3FIV - ACE ALN VAL LEU ALA GLU ALN NH2 n/a n/a
4 6FIV Ki = 8.3 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
5 4FIV Ki = 300 nM LP1 C45 H58 N6 O7 CC[C@@H](C....
6 5FIV Ki = 22 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
7 2FIV - ACE ALN VAL STA GLU ALN NH2 n/a n/a
8 1B11 Ki = 41 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
9 1FIV Ki = 260 nM ACE ALN VAL STA GLU ALN NH2 n/a n/a
10 3OGP ic50 = 36 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
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 : 6FIV; Ligand: 3TL; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 6fiv.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 4NJS G08 36.3636
2 4NJS G08 36.3636
3 3SM2 478 37.1681
4 6O5X 0Q4 37.3737
5 6O5X 0Q4 37.3737
Pocket No.: 2; Query (leader) PDB : 6FIV; 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: 6fiv.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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