Receptor
PDB id Resolution Class Description Source Keywords
3OU4 1.6 Å EC: 3.-.-.- MDR769 HIV-1 PROTEASE COMPLEXED WITH TF/PR HEPTA-PEPTIDE HUMAN IMMUNODEFICIENCY VIRUS 1 THIS SEQUENCE OCCURS NATURALLY IN HUMANS. HIV-1 PROTEASE PTF/PR SUBSTRATE PEPTIDE NONE HYDROLASE HYDROLASE-PEPTIDE
Ref.: NINE CRYSTAL STRUCTURES DETERMINE THE SUBSTRATE ENV THE MDR HIV-1 PROTEASE. PROTEIN J. V. 30 173 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PHE ASN PHE PRO GLN ILE THR C:303;
 Valid;
 none;
 submit data
865.986 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OU4 1.6 Å EC: 3.-.-.- MDR769 HIV-1 PROTEASE COMPLEXED WITH TF/PR HEPTA-PEPTIDE HUMAN IMMUNODEFICIENCY VIRUS 1 THIS SEQUENCE OCCURS NATURALLY IN HUMANS. HIV-1 PROTEASE PTF/PR SUBSTRATE PEPTIDE NONE HYDROLASE HYDROLASE-PEPTIDE
Ref.: NINE CRYSTAL STRUCTURES DETERMINE THE SUBSTRATE ENV THE MDR HIV-1 PROTEASE. PROTEIN J. V. 30 173 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 3OU4 - PHE ASN PHE PRO GLN ILE THR n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 3OU4 - PHE ASN PHE PRO GLN ILE THR n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 3OU4 - PHE ASN PHE PRO GLN ILE THR n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PHE ASN PHE PRO GLN ILE THR; Similar ligands found: 168
No: Ligand ECFP6 Tc MDL keys Tc
1 PHE ASN PHE PRO GLN ILE THR 1 1
2 PHE SER HIS PRO GLN ASN THR 0.692308 0.852941
3 LEU ASN PHE PRO ILE SER PRO 0.642276 0.880597
4 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.634328 0.90625
5 PHE CYS HIS PRO GLN ASN THR NH2 0.617647 0.838235
6 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.604167 0.857143
7 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.595745 0.84375
8 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.591837 0.880597
9 PHE ASN ARG PRO VAL 0.585938 0.771429
10 GLN ASN TYR PRO ILE VAL GLN 0.578947 0.878788
11 ILE THR ASP GLN VAL PRO PHE SER VAL 0.577465 0.907692
12 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.554839 0.859155
13 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.552632 0.897059
14 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.551471 0.880597
15 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.547945 0.833333
16 ALA THR PRO PHE GLN GLU 0.541985 0.887097
17 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.54 0.871429
18 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.533333 0.884058
19 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.531915 0.867647
20 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.529412 0.897059
21 THR PRO TYR ASP ILE ASN GLN MET LEU 0.526667 0.857143
22 VAL SER PHE ASN FRD PRO GLN ILE THR ALA 0.52349 0.924242
23 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.52027 0.869565
24 ILE MET ASP GLN VAL PRO PHE SER VAL 0.52 0.84058
25 LEU PRO PHE ASP LYS THR THR ILE MET 0.516556 0.855072
26 GLN ILE MET TYR ASN TYR PRO ALA MET 0.513333 0.857143
27 DPN PRO DAR DTH NH2 0.503876 0.768116
28 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.503226 0.838235
29 LEU PRO PHE ASP ARG THR THR ILE MET 0.5 0.786667
30 PHE ALA PRO GLY ASN TYI PRO ALA LEU 0.5 0.810811
31 LEU PRO PHE ASP LYS SER THR ILE MET 0.493671 0.842857
32 DPN PRO DAR ILE NH2 0.492308 0.724638
33 ACE TYR PRO ILE GLN GLU THR 0.489362 0.848485
34 ACE CYS HIS PRO GLN ASN THR NH2 0.489209 0.811594
35 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.486842 0.821918
36 SER PRO ILE VAL PRO SER PHE ASP MET 0.486667 0.816901
37 LYS THR PHE PRO PRO THR GLU PRO LYS 0.486486 0.876923
38 LEU PRO SER PHE GLU THR ALA LEU 0.482759 0.892308
39 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.48 0.716049
40 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.476821 0.863636
41 TYR TYR SER ILE ILE PRO HIS SER ILE 0.47651 0.871429
42 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.47619 0.865672
43 THR PRO GLN ASP LEU ASN THR MET LEU 0.475524 0.838235
44 TRP ASP ILE PRO PHE 0.472 0.870968
45 BOC HIS PRO PHE HIS LOV ILE HIS 0.471698 0.767123
46 HIS SER ILE THR TYR LEU LEU PRO VAL 0.471338 0.84507
47 PHE PRO THR LYS ASP VAL ALA LEU 0.470199 0.892308
48 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.467153 0.779412
49 ALA PHE ARG ILE PRO LEU THR ARG 0.467105 0.816901
50 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.466258 0.759494
51 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.466102 0.822581
52 PHE SER ALA PTR PRO SER GLU GLU ASP 0.465278 0.756757
53 TYR ASP LEU SEP LEU PRO PHE PRO 0.464516 0.786667
54 ARG ABA GLN ILE PHE ALA ASN ILE 0.460432 0.698413
55 TYR ASP GLN ILE LEU 0.460317 0.621212
56 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.46 0.763158
57 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.459459 0.850746
58 ASP PHE ALA ASN THR PHE LEU PRO 0.458333 0.953125
59 TRP GLU TYR ILE PRO ASN VAL 0.45625 0.869565
60 SER THR SEP PRO THR PHE ASN LYS 0.455696 0.791667
61 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.455128 0.867647
62 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.454545 0.904762
63 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.454545 0.791667
64 BOC HIS PRO PHE ALA LOV ILE HIS 0.453988 0.767123
65 ASP ILE ASN TYR TYR THR SER GLU PRO 0.453333 0.925373
66 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.453333 0.816901
67 THR PRO PRO SER PRO PHE 0.453125 0.818182
68 LEU PHE GLY TYR PRO VAL TYR VAL 0.452703 0.835821
69 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.452229 0.893939
70 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.450867 0.789474
71 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.449367 0.794521
72 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.449102 0.842857
73 ACE GLU HIS PHE ILE VAL PRO ASP LEU TYR 0.448718 0.835821
74 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.447674 0.74026
75 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.447205 0.880597
76 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.445946 0.909091
77 GLN MET PRO THR GLU ASP GLU TYR 0.444444 0.828571
78 TYR PRO PHE PHE NH2 0.444444 0.784615
79 LEU SER SER PRO VAL THR LYS SER PHE 0.443709 0.848485
80 LEU PRO PHE GLU ARG ALA THR ILE MET 0.443114 0.773333
81 TYR PRO LYS ARG ILE ALA 0.442953 0.739726
82 TYR SEP PRO THR SEP PRO SER 0.442029 0.733333
83 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.441718 0.773333
84 LYS PRO PHE PTR VAL ASN VAL NH2 0.441558 0.76
85 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.441558 0.736111
86 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.440994 0.897059
87 PRO GLN PTR ILE PTR VAL PRO ALA 0.440789 0.76
88 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.440789 0.882353
89 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.440476 0.813333
90 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.440252 0.739726
91 PHE GLU ASP ASN PHE VAL PRO 0.439716 0.876923
92 ALA CYS SEP PRO GLN PHE GLY 0.439189 0.736111
93 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.43871 0.823529
94 ASP LEU PRO PHE 0.438462 0.84127
95 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.437909 0.794118
96 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.437909 0.811594
97 HIS PRO PHE 0.436508 0.742424
98 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.435065 0.865672
99 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.435065 0.835821
100 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.435065 0.835821
101 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.434483 0.787879
102 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.434483 0.893939
103 PRO HIS PRO PHE HIS LAV ILE HIS LYS 0.433735 0.753623
104 DPN PRO ARG 0.433071 0.681159
105 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.432927 0.852941
106 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.432099 0.802817
107 ASN ASP THR SER GLN THR SER SER PRO SER OPE 0.429487 0.767123
108 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.427711 0.824324
109 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.427673 0.852941
110 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.426667 0.852941
111 ACE PRO GLN GLN ALA THR ASP ASP 0.426471 0.846154
112 ILE ASN PHE ASP PHE ASN THR ILE 0.426357 0.730159
113 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.42623 0.8
114 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.426035 0.805556
115 SER HIS PRO ARG PRO ILE ARG VAL 0.425806 0.77027
116 DPN PRO DAR CYS NH2 0.425373 0.671429
117 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.424581 0.782051
118 1IP CYS PHE SER LYS PRO ARG 0.424051 0.767123
119 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.422078 0.925373
120 GLU PRO VAL GLU THR THR ASP TYR 0.421769 0.863636
121 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.421053 0.849315
122 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.420765 0.756757
123 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.420732 0.698795
124 LEU PRO PHE GLU LYS SER THR VAL MET 0.419753 0.828571
125 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.419355 0.794521
126 ACE PRO ALA PRO PHE 0.419355 0.742424
127 PRO GLN PTR GLU GLU ILE PRO ILE 0.419355 0.743243
128 ARG PHE PRO LEU THR PHE GLY TRP 0.418605 0.797297
129 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.418079 0.802632
130 PRO GLN ILE ILE ASN ARG PRO GLN ASN 0.417808 0.732394
131 TYR TYR SER ILE ALA PRO HIS SER ILE 0.417722 0.84507
132 GLY SER ASP PRO PHE LYS 0.417266 0.830769
133 ARG THR PHE SER PRO THR TYR GLY LEU 0.417178 0.810811
134 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.416667 0.852941
135 GLU ILE ILE ASN PHE GLU LYS LEU 0.416667 0.692308
136 VAL ASN ASP ILE PHE GLU ALA ILE 0.415493 0.65625
137 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.415094 0.838235
138 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.414966 0.788732
139 SER ILE ILE ASN PHE GLU LYS LEU 0.413793 0.738462
140 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.412903 0.757576
141 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.412121 0.852941
142 ACE PHE HIS PRO ALA NH2 0.411765 0.746269
143 ARG PRO MET THR PHE LYS GLY ALA LEU 0.410405 0.75
144 ARG TYR PRO LEU THR PHE GLY TRP 0.410112 0.776316
145 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.409639 0.805556
146 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.409639 0.783784
147 ALA VAL PRO ILE ALA GLN 0.409091 0.809524
148 VAL MET ALA PRO ARG THR LEU PHE LEU 0.408537 0.736842
149 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.407643 0.852941
150 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.407643 0.865672
151 PTR VAL PRO MET LEU 0.406897 0.688312
152 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.406417 0.794872
153 DHI PRO PHE HIS LEU LEU VAL TYR 0.406061 0.811594
154 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.405405 0.794872
155 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.405229 0.84058
156 BOC HIS PRO PHE HIS STA LEU PHE 0.405063 0.819444
157 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.405063 0.871429
158 ACE ALA PRO GLN VAL STA VAL MET HIS PRO 0.404908 0.805556
159 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.404908 0.880597
160 ARG VAL SER PRO SER THR SER TYR THR PRO 0.404255 0.794118
161 SER ASP PTR MET ASN MET THR PRO 0.403846 0.75641
162 PHE LYS TPO GLU GLY PRO ASP SER ASP 0.403727 0.760563
163 LYS VAL ILE THR PHE ILE ASP LEU 0.402778 0.75
164 SER ILE ILE GLN PHE GLU HIS LEU 0.402685 0.724638
165 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.401198 0.780822
166 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.40113 0.726027
167 GLU GLU ASN ASP PRO ASP TYR 0.4 0.846154
168 ARG PRO LYS ARG ILE ALA 0.4 0.728571
Similar Ligands (3D)
Ligand no: 1; Ligand: PHE ASN PHE PRO GLN ILE THR; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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