Receptor
PDB id Resolution Class Description Source Keywords
1YTI 2.2 Å EC: 3.4.23.16 SIV PROTEASE CRYSTALLIZED WITH PEPTIDE PRODUCT SIMIAN IMMUNODEFICIENCY VIRUS COMPLEX (HYDROLASE/PEPTIDE) AIDS POLYPROTEIN HYDROLASE ASPARTYL PROTEASE ENDONUCLEASE RNA-DIRECTED DNA POLYMERASE COMPLEX (HYDROLASE/PEPTIDE) COMPLEX
Ref.: THREE-DIMENSIONAL STRUCTURES OF HIV-1 AND SIV PROTEASE PRODUCT COMPLEXES. BIOCHEMISTRY V. 35 12933 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PHE LEU GLU LYS I:101;
Valid;
none;
submit data
535.642 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1SIV 2.5 Å EC: 3.4.23.16 THREE-DIMENSIONAL STRUCTURE OF A SIV PROTEASE(SLASH)INHIBITO IMPLICATIONS FOR THE DESIGN OF HIV-1 AND HIV-2 PROTEASE INH SIMIAN IMMUNODEFICIENCY VIRUS HYDROLASE-HYDROLASE INHIBITOR COMPLEX ACID PROTEINASE
Ref.: THREE-DIMENSIONAL STRUCTURE OF A SIMIAN IMMUNODEFIC VIRUS PROTEASE/INHIBITOR COMPLEX. IMPLICATIONS FOR DESIGN OF HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 AND 2 INHIBITORS. BIOCHEMISTRY V. 32 13054 1993
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 1TCW Ki = 960 nM IM1 C31 H42 N4 O4 CC(C)[C@@H....
2 1YTI - PHE LEU GLU LYS n/a n/a
3 1SIV Ki = 8.4 nM PSI C29 H47 N5 O7 C[C@@H](C(....
4 1YTJ - PPN GLU ALA NLE SER n/a n/a
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1JLD ic50 = 185 nM 0PP C37 H51 N5 O6 CCC(CC)NC(....
2 3EBZ - 017 C27 H37 N3 O7 S CC(C)C[N@@....
3 3ECG - 065 C28 H36 N2 O9 S CC(C)C[N@@....
4 5UPJ Ki = 75 nM UIN C20 H24 O3 CC[C@@H](c....
5 6UPJ Ki = 480 nM NIU C19 H22 O3 CC[C@@H](c....
6 4UPJ Ki = 0.16 uM U04 C25 H28 N2 O6 CC[C@@H](c....
7 1HSH Ki = 2.45 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
8 3S45 Ki = 3.24 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
9 3UPJ Ki = 0.56 uM U03 C19 H18 O4 CCC(c1cccc....
10 2MIP ic50 < 3.5 nM PHE VAL PHE LEU GLU ILE NH2 n/a n/a
11 1IVP Ki = 30 nM 1ZK C45 H62 N7 O7 CC[C@H](C)....
12 3EC0 - GRL C29 H40 N2 O7 S CC(C)CN(C[....
13 1IDB ic50 = 11 nM 0DO C35 H46 N4 O6 S Cc1cccc(c1....
14 1IDA ic50 < 2 nM 0PO C41 H52 N6 O4 S CC(C)[C@@H....
15 1HII Ki = 53 nM C20 C31 H51 N5 O5 CC(C)[C@@H....
16 1TCW Ki = 960 nM IM1 C31 H42 N4 O4 CC(C)[C@@H....
17 1YTI - PHE LEU GLU LYS n/a n/a
18 1SIV Ki = 8.4 nM PSI C29 H47 N5 O7 C[C@@H](C(....
19 1YTJ - PPN GLU ALA NLE SER n/a n/a
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1JLD ic50 = 185 nM 0PP C37 H51 N5 O6 CCC(CC)NC(....
2 3EBZ - 017 C27 H37 N3 O7 S CC(C)C[N@@....
3 3ECG - 065 C28 H36 N2 O9 S CC(C)C[N@@....
4 5UPJ Ki = 75 nM UIN C20 H24 O3 CC[C@@H](c....
5 6UPJ Ki = 480 nM NIU C19 H22 O3 CC[C@@H](c....
6 4UPJ Ki = 0.16 uM U04 C25 H28 N2 O6 CC[C@@H](c....
7 1HSH Ki = 2.45 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
8 3S45 Ki = 3.24 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
9 3UPJ Ki = 0.56 uM U03 C19 H18 O4 CCC(c1cccc....
10 2MIP ic50 < 3.5 nM PHE VAL PHE LEU GLU ILE NH2 n/a n/a
11 1IVP Ki = 30 nM 1ZK C45 H62 N7 O7 CC[C@H](C)....
12 3EC0 - GRL C29 H40 N2 O7 S CC(C)CN(C[....
13 1IDB ic50 = 11 nM 0DO C35 H46 N4 O6 S Cc1cccc(c1....
14 1IDA ic50 < 2 nM 0PO C41 H52 N6 O4 S CC(C)[C@@H....
15 1HII Ki = 53 nM C20 C31 H51 N5 O5 CC(C)[C@@H....
16 1TCW Ki = 960 nM IM1 C31 H42 N4 O4 CC(C)[C@@H....
17 1YTI - PHE LEU GLU LYS n/a n/a
18 1SIV Ki = 8.4 nM PSI C29 H47 N5 O7 C[C@@H](C(....
19 1YTJ - PPN GLU ALA NLE SER n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PHE LEU GLU LYS; Similar ligands found: 145
No: Ligand ECFP6 Tc MDL keys Tc
1 PHE LEU GLU LYS 1 1
2 PHE LEU SER TYR LYS 0.663158 0.777778
3 PHE LEU ALA TYR LYS 0.663158 0.84
4 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.577586 0.728814
5 LYS LEU LYS 0.564103 0.886364
6 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.54955 0.736842
7 LYS GLU LYS 0.544304 0.818182
8 GLU ILE ILE ASN PHE GLU LYS LEU 0.535714 0.895833
9 TYR GLN SER LYS LEU 0.535354 0.826923
10 SER ILE ILE ASN PHE GLU LYS LEU 0.530973 0.843137
11 LYS HPE LYS 0.528736 0.863636
12 SER ILE ILE GLY PHE GLU LYS LEU 0.526316 0.86
13 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.525424 0.796296
14 LYS LEU LEU PHE 0.522222 0.930233
15 PHE LEU SER THR LYS 0.509804 0.82
16 PHE GLU ASP LEU ARG VAL SER SER PHE 0.504132 0.736842
17 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.504132 0.736842
18 SER GLY ILE PHE LEU GLU THR SER 0.5 0.784314
19 CYS ASP PTR ALA ASN PHE LYS 0.494624 0.869565
20 ALA GLU LYS ASP GLU LEU 0.494505 0.888889
21 PHE GLU ALA ASN GLY ASN LEU ILE 0.482759 0.82
22 PHE ALA GLN 0.482759 0.790698
23 GLU LEU GLU LYS TRP ALA SER 0.478992 0.781818
24 LEU GLU PHE GLN GLY 0.475248 0.954545
25 ASP GLU LEU GLU ILE LYS ALA TYR 0.474576 0.843137
26 ASP PHE GLU GLU ILE 0.474227 0.844444
27 ASP ALA ASP GLU GLU ASP PHE 0.474227 0.804348
28 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.473684 0.803922
29 PHE VAL PHE LEU GLU ILE NH2 0.472727 0.826087
30 GLU ASN GLN LYS GLU TYR PHE PHE 0.472222 0.722222
31 GLU ASN LEU TYR PHE GLN 0.46789 0.735849
32 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.466667 0.796296
33 GLU LEU ASP 1OL VAL GLU PHE 0.466102 0.869565
34 GLU LEU ASP LYS TYR ALA SER 0.464912 0.826923
35 LYS GLN LYS 0.464286 0.818182
36 CYS THR GLU LEU LYS LEU SER ASP TYR 0.46281 0.796296
37 TYR GLN PHE 0.462366 0.68
38 TRP GLU GLU LEU 0.46 0.764706
39 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.459677 0.877551
40 GLU LEU ARG ARG LYS MET MET TYR MET 0.458333 0.716667
41 PHE TYR ARG ALA LEU MET 0.458333 0.683333
42 ALA GLU THR PHE 0.457447 0.75
43 GLU GLN TYR LYS PHE TYR SER VAL 0.456897 0.763636
44 SER GLU LEU GLU ILE LYS ARG TYR 0.455285 0.716667
45 LYS VAL LEU PHE LEU ASP GLY 0.454545 0.955556
46 ACE LEU PHE 0.452381 0.772727
47 PRO GLU SEP LEU GLU SER CYS PHE 0.451327 0.689655
48 LYS LYS LYS 0.45 0.795455
49 LYS MET ASP SEP PHE LEU ASP MET GLN LEU 0.449612 0.704918
50 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.449612 0.651515
51 GLU LEU LYS TPO GLU ARG TYR 0.448819 0.661538
52 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.448819 0.754386
53 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.448276 0.811321
54 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.447154 0.735849
55 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.446809 0.716667
56 PHE ARG TYR LEU GLY 0.446429 0.736842
57 SER LEU ARG PHE LEU TYR GLU GLY 0.446281 0.688525
58 ACE VAL LYS GLU SER LEU VAL 0.445545 0.833333
59 HIS SER LYS LYS LYS CYS ASP GLU LEU 0.445378 0.711864
60 ASN LEU LEU GLN LYS LYS 0.444444 0.808511
61 ALA LEU ASP LEU PHE 0.444444 0.818182
62 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.444444 0.788462
63 SER LEU LEU LYS LYS LEU LEU ASP 0.442105 0.8
64 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.44186 0.811321
65 SER LEU LEU LYS LYS LEU LEU LEU ALA 0.43956 0.77551
66 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.439252 0.678571
67 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.439024 0.724138
68 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.438596 0.754717
69 ACE LEU PHE PHE GLK CF0 GLU 0.4375 0.755102
70 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.4375 0.767857
71 GLY ASN PHE LEU GLN SER ARG 0.436975 0.736842
72 GLN VAL ASN PHE LEU GLY LYS 0.436975 0.895833
73 ALA LYS GLU LYS SER ASP 0.43617 0.74
74 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.435897 0.84
75 PAC DLY DLY DAR 0.434343 0.764706
76 THR PHE LYS LYS THR ASN 0.433962 0.803922
77 LEU LYS THR LYS LEU LEU 0.43299 0.795918
78 HIS GLU GLU LEU ALA LYS LEU 0.43299 0.930233
79 LEU LYS 0.432099 0.860465
80 LYS TYR LYS 0.430108 0.77551
81 LEU ALA SER LEU GLU SER GLN SER 0.43 0.77551
82 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.429688 0.75
83 ILE ASP TRP PHE GLU GLY LYS GLU 0.428571 0.75
84 LYS NVA LYS 0.428571 0.822222
85 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.427481 0.754386
86 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.427419 0.803922
87 ALA TRP LEU PHE GLU ALA 0.42735 0.730769
88 CYS THR PHE LYS THR LYS THR ASN 0.427273 0.788462
89 LYS THR LYS LEU LEU 0.427083 0.795918
90 THR ASN GLU PHE ALA PHE 0.425743 0.729167
91 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.425197 0.714286
92 LEU PRO PHE GLU LYS SER THR VAL MET 0.42446 0.651515
93 LYS NLE LYS 0.423529 0.804348
94 LYS DAB LYS 0.421687 0.76087
95 GLU LEU ASP LYS TRP ALA SER 0.420635 0.767857
96 THR LEU MET THR GLY GLN LEU GLY LEU PHE 0.419048 0.931818
97 PRO LEU GLU PSA ARG LEU 0.418605 0.716667
98 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.41844 0.677419
99 ILE ASP TRP PHE ASP GLY LYS GLU 0.41791 0.75
100 ACE MET GLU GLU VAL PHE 0.417476 0.8125
101 GLU LEU ASP LYS TRP ALA ASN 0.417323 0.781818
102 GLU LEU LYS ARG LYS MET ILE TYR MET 0.416667 0.716667
103 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.416667 0.716667
104 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.416667 0.714286
105 PHE LYS TPO GLU GLY PRO ASP SER ASP 0.416058 0.606061
106 ALA ILE PHE GLN SER SER MET THR LYS 0.416 0.75
107 SER GLU ILE GLU PHE ALA ARG LEU 0.416 0.763636
108 SER ILE ILE GLN PHE GLU HIS LEU 0.416 0.694915
109 ACE VAL PHE PHE ALA GLU ASP NH2 0.415094 0.804348
110 LYS VAL LEU SER LYS ILE PHE MYR 0.413534 0.811321
111 ARG VAL LEU PHE GLU ALA MET 0.412698 0.796296
112 ILE LEU MET GLU HIS ILE HIS LYS LEU 0.412698 0.724138
113 PPN GLU ALA NLE SER 0.412371 0.62069
114 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.412281 0.8
115 TYR LEU PHE VAL GLN ARG ASP SER LYS GLU 0.411111 0.708333
116 THR ASN GLU TYR LYS VAL 0.409091 0.823529
117 THR LYS CYS VAL PHE MET 0.408696 0.792453
118 GLU LEU ASP LYS TRP ALA GLY 0.408 0.811321
119 ALA MET TYR LYS 0.407767 0.788462
120 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.407692 0.711864
121 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.407692 0.736842
122 ASP PHE GLU ASP TYR GLU PHE ASP 0.407407 0.666667
123 PHE PRO THR LYS ASP VAL ALA LEU 0.407407 0.704918
124 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.407407 0.796296
125 LYS LYS LYS ALA 0.406977 0.818182
126 SER LEU LYS ILE ASP ASN GLU ASP 0.40678 0.769231
127 ALA ALA TRP LEU PHE GLU ALA 0.406504 0.730769
128 ACE PHE LYS PHE PSA LEU AAR 0.406504 0.711864
129 SER SER ILE GLU PHE ALA ARG LEU 0.40625 0.75
130 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.406015 0.724138
131 ALA ARG LYS LEU ASP 0.405941 0.784314
132 TYR LEU ASP SER GLY ILE HIS SER GLY ALA 0.405941 0.745098
133 THR ASN GLU PHE TYR ALA 0.405405 0.654545
134 ASP ALA GLU PHE ARG HIS ASP 0.405172 0.8
135 HIS LYS LEU VAL GLN LEU LEU THR THR THR 0.404959 0.724138
136 LYS MET LYS 0.404494 0.770833
137 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.404412 0.677419
138 GLY GLY LYS LYS LYS TYR GLN LEU 0.403509 0.86
139 LYS LEU VAL GLN LEU LEU THR THR THR 0.401869 0.816327
140 ALA LEU ASP LYS TRP ASP 0.401709 0.811321
141 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.401639 0.807692
142 ILO VAL DC0 GLU ALA NLE 0.401515 0.843137
143 ASP ALA ASP GLU TYR LEU 0.4 0.76
144 SER SER ARG LYS GLU TYR TYR ALA 0.4 0.719298
145 LYS ALA LYS 0.4 0.818182
Similar Ligands (3D)
Ligand no: 1; Ligand: PHE LEU GLU LYS; 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 : 1SIV; Ligand: PSI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1siv.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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