Receptor
PDB id Resolution Class Description Source Keywords
3ogp 1.7 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF 6S-98S FIV PROTEASE WITH DARUNAVIR BOUN FELINE IMMUNODEFICIENCY VIRUS ASPARTYL PROTEASE HIV-LIKE FIV CHIMERA HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR DRUG AND SUBSTRATE SPECIFICITY EXHIBITED BY FIV ENCODING A CHIMERIC FIV/HIV PROTEA ACTA CRYSTALLOGR.,SECT.D V. 67 540 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
017 A:200;
B:200;
Valid;
Valid;
none;
none;
ic50 = 36 nM
547.664 C27 H37 N3 O7 S CC(C)...
DMS A:202;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
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: 017; Similar ligands found: 92
No: Ligand ECFP6 Tc MDL keys Tc
1 017 1 1
2 K13 0.877551 0.964706
3 G08 0.876289 0.964286
4 A60 0.867347 0.941176
5 DJR 0.857143 0.941176
6 NJ4 0.838384 0.963855
7 NJM 0.838384 0.952381
8 NJA 0.838384 0.963855
9 G07 0.838384 0.963855
10 BVR 0.83 0.930233
11 NG4 0.813725 0.952381
12 NF7 0.813725 0.952381
13 NFJ 0.745283 0.905882
14 K2A 0.745283 0.918605
15 NE7 0.745283 0.929412
16 NEJ 0.745283 0.929412
17 NF4 0.745283 0.905882
18 F53 0.735849 0.895349
19 NJG 0.733945 0.918605
20 065 0.733945 0.930233
21 NJ7 0.733945 0.918605
22 NJ1 0.724771 0.895349
23 NJJ 0.724771 0.895349
24 52U 0.714286 0.896552
25 G53 0.709402 0.909091
26 QFI 0.706422 0.879121
27 B4R 0.698113 0.876405
28 C7J 0.685185 0.942529
29 478 0.679612 0.963855
30 4UX 0.678899 0.953488
31 G10 0.666667 0.942529
32 P3V 0.663636 0.976471
33 C7L 0.660714 0.976471
34 G43 0.657895 0.879121
35 KGQ 0.655172 0.888889
36 0TQ 0.650406 0.861702
37 G52 0.623932 0.941176
38 5B7 0.608696 0.908046
39 6KK 0.608696 0.918605
40 74T 0.595588 0.88172
41 52W 0.594828 0.918605
42 G04 0.59292 0.918605
43 G79 0.591667 0.918605
44 FQ4 0.582609 0.857143
45 4UY 0.582609 0.91954
46 5B5 0.579832 0.88764
47 53F 0.576271 0.953488
48 G05 0.5625 0.906977
49 FQ1 0.559322 0.857143
50 8FM 0.558333 0.896552
51 6KQ 0.552846 0.873563
52 T1R 0.54918 0.906977
53 Q1D 0.545455 0.876405
54 385 0.544776 0.888889
55 G89 0.542373 0.917647
56 GRL 0.538462 0.928571
57 G55 0.533898 0.873563
58 OQD 0.528926 0.629214
59 OQA 0.528926 0.629214
60 ORV 0.525862 0.625
61 OQG 0.521008 0.636364
62 6KR 0.520325 0.897727
63 OQV 0.516949 0.640449
64 0JV 0.516129 0.906977
65 OQY 0.508475 0.640449
66 52Z 0.508333 0.918605
67 OQ7 0.504065 0.606742
68 HWY 0.504 0.847826
69 OP7 0.5 0.606742
70 J0S 0.495935 0.873563
71 OO4 0.495868 0.606742
72 OR1 0.491935 0.617977
73 OPJ 0.491935 0.622222
74 OQP 0.491935 0.622222
75 7O7 0.464789 0.89011
76 GR6 0.45 0.806452
77 T2R 0.447552 0.909091
78 GR7 0.443662 0.815217
79 GR8 0.432432 0.851064
80 GR5 0.432432 0.851064
81 MUI 0.430769 0.817204
82 M73 0.429752 0.804598
83 MZ9 0.423729 0.761364
84 GA5 0.423358 0.806818
85 M86 0.421875 0.762887
86 MUT 0.414815 0.817204
87 MK5 0.412698 0.76087
88 031 0.411765 0.842697
89 GA8 0.410072 0.8
90 D78 0.408759 0.791667
91 G64 0.40146 0.755319
92 G61 0.4 0.793103
Similar Ligands (3D)
Ligand no: 1; Ligand: 017; Similar ligands found: 11
No: Ligand Similarity coefficient
1 0KJ 0.9220
2 MZ6 0.9192
3 MZ8 0.9160
4 190 0.8903
5 MZ7 0.8671
6 MZ5 0.8617
7 MUV 0.8613
8 MUU 0.8592
9 MZ3 0.8565
10 MZ1 0.8559
11 MZ2 0.8548
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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