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 22 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 15 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 15 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
Ligand no: 1; Ligand: 3TL; Similar ligands found: 15
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 A77 0.483146 0.7
6 A76 0.483146 0.7
7 A79 0.483146 0.7
8 PHQ DTH 0.472973 0.666667
9 PHQ THR 0.472973 0.666667
10 RUN 0.465347 0.754386
11 AGF 0.460674 0.694915
12 0P1 0.447917 0.77193
13 BAY 0.441176 0.640625
14 2Z4 0.435897 0.758621
15 AI 0.411215 0.65625
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: 2
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 3SM2 478 37.1681
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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