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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: 72
This union binding pocket(no: 1) in the query (biounit: 6fiv.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 3VV1 GAL FUC None
2 5TDC NMM ILE PHE SER None
3 2D3Y DU None
4 4TR1 GSH None
5 2P4T NAP None
6 2IHU TP9 None
7 6CIB ADP None
8 3UEC ALA ARG TPO LYS None
9 3KIF GDL 1.88679
10 4FC7 NAP 2.65487
11 4FC7 COA 2.65487
12 3NW7 LGV 3.53982
13 1EZ0 NAP 4.42478
14 3L5R 47X 5.30973
15 6ARJ BW4 5.30973
16 3CH6 311 5.30973
17 3CH6 NAP 5.30973
18 1NX0 ALA LYS ALA ILE ALA 5.30973
19 6ARJ SAH 5.30973
20 2HKA C3S 5.30973
21 4LEB THR THR THR THR THR THR THR 5.30973
22 4GID 0GH 6.19469
23 4ZL4 4PK 6.19469
24 1QS8 IVA VAL VAL STA ALA STA 6.19469
25 3X27 TRP 6.19469
26 4C2C ALA ALA ALA 6.19469
27 2F5Z FAD 6.25
28 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 7.07965
29 5YIC 8VO 7.9646
30 2AG4 LP3 7.9646
31 2AG4 OLA 7.9646
32 5WJ6 B4A 7.9646
33 2BJU IH4 7.9646
34 6FOF LAT 7.9646
35 3D91 REM 8.84956
36 3FV3 IVA VAL VAL STA ALA STA 8.84956
37 5HI5 63Q 8.84956
38 4C2V YJA 8.84956
39 5M67 ADE 8.84956
40 5M67 NAD 8.84956
41 1LYB IVA VAL VAL STA ALA STA 9.27835
42 4WOE 3S5 9.73451
43 3HRD NIO 9.73451
44 3ZKN WZV 10.6195
45 5LIA 6XN 10.6195
46 1QRP HH0 11.5044
47 1CZI PRO PHI SMC NOR 11.5044
48 4L8F MTX 11.5044
49 5CX6 CDP 11.5044
50 3Q9T FAY 11.5044
51 5W0N UPU 11.5044
52 3KRU FMN 11.5044
53 4ER2 IVA VAL VAL STA ALA STA 12.3894
54 3WH2 FLC 12.3894
55 1VBO MAN MAN MAN 12.7517
56 1ZAP A70 13.2743
57 2QZX IVA VAL VAL STA ALA STA 14.1593
58 3QVP FAD 15.0442
59 1WLJ U5P 15.0442
60 1PVC ILE SER GLU VAL 16.8142
61 3NZW BOC TY5 ALA RE0 ABN 16.8142
62 1WKR IVA VAL VAL STA ALA STA 17.6991
63 1FQ5 0GM 18.5841
64 1GNY XYP XYP XYP XYP XYP 19.469
65 3WSJ MK1 20.354
66 4L1A AB1 35.3535
67 4NJS G08 36.3636
68 3SM2 478 37.1681
69 5T2Z 017 37.3737
70 4NPT 017 38.3838
71 1BAI 0Q4 39.823
72 1IDA 0PO 45.4545
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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