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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 253 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 209 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 173 families.
1 3OU4 - PHE ASN PHE PRO GLN ILE THR n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PHE ASN PHE PRO GLN ILE THR; Similar ligands found: 160
No: Ligand ECFP6 Tc MDL keys Tc
1 PHE ASN PHE PRO GLN ILE THR 1 1
2 LEU ASN PHE PRO ILE SER PRO 0.642276 0.880597
3 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.634328 0.90625
4 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.604167 0.857143
5 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.595745 0.84375
6 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.591837 0.880597
7 SER ASP ILE LEU PHE PRO ALA ASP SER 0.586466 0.892308
8 PHE ASN ARG PRO VAL 0.585938 0.771429
9 GLN ASN TYR PRO ILE VAL GLN 0.578947 0.878788
10 ILE THR ASP GLN VAL PRO PHE SER VAL 0.577465 0.907692
11 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.554839 0.859155
12 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.552632 0.897059
13 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.551471 0.880597
14 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.547945 0.833333
15 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.54 0.871429
16 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.533333 0.884058
17 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.531915 0.867647
18 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.529412 0.897059
19 THR PRO TYR ASP ILE ASN GLN MET LEU 0.526667 0.857143
20 VAL SER PHE ASN FRD PRO GLN ILE THR ALA 0.52349 0.924242
21 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.52027 0.869565
22 ILE MET ASP GLN VAL PRO PHE SER VAL 0.52 0.84058
23 LEU PRO PHE ASP LYS THR THR ILE MET 0.516556 0.855072
24 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.509934 0.821918
25 TRP ASP ILE PRO PHE 0.504065 0.870968
26 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.504065 0.870968
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 PHE ALA PRO GLY ASN TYI PRO ALA LEU 0.5 0.810811
30 LEU PRO PHE ASP ARG THR THR ILE MET 0.5 0.786667
31 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.496296 0.794118
32 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.495652 0.822581
33 LEU PRO PHE ASP LYS SER THR ILE MET 0.493671 0.842857
34 DPN PRO DAR ILE NH2 0.492308 0.724638
35 ACE TYR PRO ILE GLN GLU THR 0.489362 0.848485
36 ALA THR PRO PHE GLN GLU 0.487395 0.854839
37 SER PRO ILE VAL PRO SER PHE ASP MET 0.486667 0.816901
38 LYS THR PHE PRO PRO THR GLU PRO LYS 0.486486 0.876923
39 LEU PRO SER PHE GLU THR ALA LEU 0.482759 0.892308
40 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.48 0.716049
41 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.476821 0.863636
42 TYR TYR SER ILE ILE PRO HIS SER ILE 0.47651 0.871429
43 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.47651 0.871429
44 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.47619 0.865672
45 THR PRO GLN ASP LEU ASN THR MET LEU 0.475524 0.838235
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 ALA PHE ARG ILE PRO LEU THR ARG 0.467105 0.816901
49 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.466258 0.759494
50 PHE SER ALA PTR PRO SER GLU GLU ASP 0.465278 0.756757
51 ARG ABA GLN ILE PHE ALA ASN ILE 0.460432 0.698413
52 TYR ASP GLN ILE LEU 0.460317 0.621212
53 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.46 0.763158
54 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.459459 0.850746
55 TRP GLU TYR ILE PRO ASN VAL 0.45625 0.869565
56 SER THR SEP PRO THR PHE ASN LYS 0.455696 0.791667
57 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.455128 0.867647
58 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.454545 0.791667
59 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.454545 0.904762
60 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.453333 0.816901
61 ASP ILE ASN TYR TYR THR SER GLU PRO 0.453333 0.925373
62 THR PRO PRO SER PRO PHE 0.453125 0.818182
63 LEU PHE GLY TYR PRO VAL TYR VAL 0.452703 0.835821
64 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.452229 0.893939
65 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.450867 0.789474
66 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.449367 0.794521
67 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.449102 0.842857
68 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.447674 0.74026
69 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.447205 0.880597
70 TYR PRO PHE PHE NH2 0.444444 0.784615
71 GLN MET PRO THR GLU ASP GLU TYR 0.444444 0.828571
72 LEU SER SER PRO VAL THR LYS SER PHE 0.443709 0.848485
73 LEU PRO PHE GLU ARG ALA THR ILE MET 0.443114 0.773333
74 TYR PRO LYS ARG ILE ALA 0.442953 0.739726
75 TYR SEP PRO THR SEP PRO SER 0.442029 0.733333
76 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.441718 0.773333
77 LYS PRO PHE PTR VAL ASN VAL NH2 0.441558 0.76
78 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.441558 0.736111
79 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.440994 0.897059
80 PRO GLN PTR ILE PTR VAL PRO ALA 0.440789 0.76
81 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.440789 0.794521
82 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.440476 0.813333
83 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.440252 0.739726
84 PHE GLU ASP ASN PHE VAL PRO 0.439716 0.876923
85 ALA CYS SEP PRO GLN PHE GLY 0.439189 0.736111
86 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.43871 0.823529
87 GLY SER ASP PRO PHE LYS 0.437956 0.830769
88 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.437909 0.811594
89 HIS PRO PHE 0.436508 0.742424
90 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.435065 0.865672
91 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.435065 0.835821
92 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.435065 0.835821
93 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.434483 0.787879
94 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.434483 0.893939
95 PRO HIS PRO PHE HIS LAV ILE HIS LYS 0.433735 0.753623
96 DPN PRO ARG 0.433071 0.681159
97 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.432927 0.852941
98 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.432099 0.802817
99 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.427711 0.824324
100 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.427673 0.852941
101 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.427586 0.788732
102 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.426667 0.852941
103 ACE PRO GLN GLN ALA THR ASP ASP 0.426471 0.846154
104 ILE ASN PHE ASP PHE ASN THR ILE 0.426357 0.730159
105 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.42623 0.8
106 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.426035 0.805556
107 SER HIS PRO ARG PRO ILE ARG VAL 0.425806 0.77027
108 DPN PRO DAR CYS NH2 0.425373 0.671429
109 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.424581 0.782051
110 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.424419 0.810811
111 1IP CYS PHE SER LYS PRO ARG 0.424051 0.767123
112 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.422078 0.925373
113 LEU PRO GLU THR GLY 0.421875 0.859375
114 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.421053 0.849315
115 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.420765 0.756757
116 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.420732 0.698795
117 ASP ARG VAL TYR ILE HIS PRO PHE 0.42029 0.808824
118 LEU PRO PHE GLU LYS SER THR VAL MET 0.419753 0.828571
119 ACE ALA PRO GLN VAL STA VAL MET HIS PRO 0.419753 0.805556
120 PRO GLN PTR GLU GLU ILE PRO ILE 0.419355 0.743243
121 ACE PRO ALA PRO PHE 0.419355 0.742424
122 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.418919 0.788732
123 ARG PHE PRO LEU THR PHE GLY TRP 0.418605 0.797297
124 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.41844 0.815385
125 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.418079 0.802632
126 PRO GLN ILE ILE ASN ARG PRO GLN ASN 0.417808 0.732394
127 TYR TYR SER ILE ALA PRO HIS SER ILE 0.417722 0.84507
128 ARG THR PHE SER PRO THR TYR GLY LEU 0.417178 0.810811
129 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.416667 0.852941
130 GLU ILE ILE ASN PHE GLU LYS LEU 0.416667 0.692308
131 VAL ASN ASP ILE PHE GLU ALA ILE 0.415493 0.65625
132 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.415094 0.838235
133 SER ILE ILE ASN PHE GLU LYS LEU 0.413793 0.738462
134 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.412903 0.757576
135 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.412121 0.852941
136 ASP ILE ASN TYS TYS THR SER GLU PRO 0.411765 0.756098
137 BOC HIS PRO PHE HIS LOV ILE HIS 0.411765 0.780822
138 SER PRO HIS ASN PRO ILE SER ASP VAL ASP 0.411765 0.863636
139 ACE PHE HIS PRO ALA NH2 0.411765 0.746269
140 ARG PRO MET THR PHE LYS GLY ALA LEU 0.410405 0.75
141 ARG TYR PRO LEU THR PHE GLY TRP 0.410112 0.776316
142 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.409639 0.783784
143 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.409639 0.805556
144 ALA VAL PRO ILE ALA GLN 0.409091 0.809524
145 VAL MET ALA PRO ARG THR LEU PHE LEU 0.408537 0.736842
146 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.407643 0.852941
147 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.407643 0.865672
148 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.407186 0.77027
149 PTR VAL PRO MET LEU 0.406897 0.688312
150 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.406417 0.794872
151 DHI PRO PHE HIS LEU LEU VAL TYR 0.406061 0.811594
152 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.405882 0.77027
153 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.405405 0.794872
154 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.405229 0.84058
155 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.404908 0.880597
156 ARG VAL SER PRO SER THR SER TYR THR PRO 0.404255 0.808824
157 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.403846 0.780822
158 SER ASP PTR MET ASN MET THR PRO 0.403846 0.75641
159 LYS VAL ILE THR PHE ILE ASP LEU 0.402778 0.75
160 ARG PRO LYS ARG ILE ALA 0.4 0.728571
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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