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Receptor
PDB id Resolution Class Description Source Keywords
3S43 1.26 Å EC: 3.4.23.16 HIV-1 PROTEASE TRIPLE MUTANTS V32I, I47V, V82I WITH ANTIVIRA AMPRENAVIR HUMAN IMMUNODEFICIENCY VIRUS 1 AMPRENAVIR HIV/AIDS DRUG RESISTANCE ASPARTIC PROTEASE MORECOGNITION HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRITICAL DIFFERENCES IN HIV-1 AND HIV-2 PROTEASE SP FOR CLINICAL INHIBITORS. PROTEIN SCI. V. 21 339 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
478 A:401;
Valid;
none;
Ki = 2.53 nM
505.627 C25 H35 N3 O6 S CC(C)...
GOL A:532;
B:531;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IOD A:502;
A:504;
A:508;
A:510;
A:514;
A:515;
A:516;
A:518;
B:501;
B:503;
B:505;
B:506;
B:507;
B:511;
B:512;
B:513;
B:517;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
126.904 I [I-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3S43 1.26 Å EC: 3.4.23.16 HIV-1 PROTEASE TRIPLE MUTANTS V32I, I47V, V82I WITH ANTIVIRA AMPRENAVIR HUMAN IMMUNODEFICIENCY VIRUS 1 AMPRENAVIR HIV/AIDS DRUG RESISTANCE ASPARTIC PROTEASE MORECOGNITION HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRITICAL DIFFERENCES IN HIV-1 AND HIV-2 PROTEASE SP FOR CLINICAL INHIBITORS. PROTEIN SCI. V. 21 339 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3S43 Ki = 2.53 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3S43 Ki = 2.53 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3S43 Ki = 2.53 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 478; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 478 1 1
2 G55 0.737374 0.882353
3 017 0.679612 0.963855
4 C7J 0.663462 0.908046
5 4UX 0.657143 0.918605
6 G10 0.64486 0.908046
7 C7L 0.638889 0.941176
8 G05 0.627451 0.894118
9 GRL 0.613208 0.915663
10 G89 0.601852 0.904762
11 K13 0.590909 0.929412
12 G08 0.587156 0.928571
13 HWY 0.584071 0.815217
14 A60 0.581818 0.905882
15 J0S 0.576577 0.83908
16 DJR 0.572727 0.905882
17 0JV 0.570175 0.894118
18 G04 0.568807 0.883721
19 52U 0.568807 0.883721
20 8FM 0.561404 0.862069
21 G07 0.558559 0.927711
22 4UY 0.558559 0.885057
23 5B7 0.557522 0.895349
24 52W 0.557522 0.905882
25 5B5 0.556522 0.875
26 BVR 0.553571 0.895349
27 G52 0.547009 0.905882
28 53F 0.53913 0.941176
29 G79 0.516667 0.883721
30 065 0.487603 0.895349
31 G53 0.48062 0.875
32 52Z 0.470085 0.905882
33 M73 0.464286 0.833333
34 031 0.464 0.808989
35 QFI 0.46281 0.846154
36 MUI 0.46281 0.824176
37 M86 0.453782 0.768421
38 7O7 0.452555 0.857143
39 MZ9 0.445455 0.788235
40 MK5 0.444444 0.786517
41 MUT 0.444444 0.824176
42 GA5 0.44186 0.813953
43 GA8 0.438462 0.806818
44 D78 0.4375 0.797872
45 0TQ 0.437037 0.829787
46 G61 0.431034 0.821429
47 G64 0.429688 0.76087
48 KGQ 0.429688 0.855556
49 G43 0.428571 0.846154
50 74T 0.414966 0.849462
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3S43; Ligand: 478; Similar sites found with APoc: 182
This union binding pocket(no: 1) in the query (biounit: 3s43.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1ULE GLA GAL NAG None
2 2CBO TH2 None
3 1UNQ 4IP None
4 1DCP HBI None
5 1JQY A32 None
6 5EZU MYR None
7 4WG0 CHD None
8 5X3R 7Y3 None
9 5W3X ACO None
10 5W3Y ACO None
11 4Y85 499 None
12 4QM9 CYS None
13 1DRJ RIP None
14 2J1E NDG GAL None
15 4FHT DHB None
16 4L8F MTX None
17 5OFW 9TW None
18 3DUV KDO None
19 1FHX 4IP None
20 2QX0 PH2 None
21 1ZTH ADP None
22 5D3X 4IP None
23 4TR1 GSH None
24 5N53 8NB None
25 3WUD GLC GAL None
26 6AYI C3G None
27 4RDN 6MD None
28 4ZV1 ARG None
29 4GGZ BTN None
30 5EYY MDM None
31 5TDC NMM ILE PHE SER None
32 2FPU HSO None
33 3WG3 A2G GAL NAG FUC None
34 5VOM 9GY None
35 4OIT MAN 2.0202
36 5IDB MAN 2.0202
37 5IDB BMA 2.0202
38 1ONI BEZ 3.0303
39 2O1C PPV 3.0303
40 5I8T LAC 3.0303
41 1Q11 TYE 3.0303
42 3SRV S19 3.0303
43 1A78 TDG 3.0303
44 4GNC ASO 3.0303
45 4WOE 3S5 3.0303
46 3VKX T3 3.0303
47 2WW4 ADP 3.0303
48 4CZ1 VNJ 3.0303
49 1TL2 NDG 3.0303
50 3FO2 BZH 3.0303
51 4L9Z OXL 3.0303
52 4RDL FUC GAL NDG FUC 3.0303
53 2I74 MAN MAN MAN MAN 4.0404
54 3PTG 932 4.0404
55 1VAY AZA 4.0404
56 2W68 SIA GAL BGC 4.0404
57 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 5.05051
58 3ZXE PGZ 5.05051
59 2GSU AMP 5.05051
60 5AB1 BCD TA5 HP6 MAN 5.05051
61 2R09 4IP 5.05051
62 4H4D 10E 5.05051
63 2RIO ADP 5.05051
64 3KO0 TFP 5.05051
65 5B2E MQG 5.05051
66 3PCJ INO 5.05051
67 4B5W PYR 5.05051
68 5VGS 9A7 5.05051
69 5HCT 61P 6.06061
70 1QRP HH0 6.06061
71 4ZL4 4PK 6.06061
72 5YIC 8VO 6.06061
73 1J71 THR ILE THR SER 6.06061
74 1IZE IVA VAL VAL STA ALA STA 6.06061
75 5O2N FLC 6.06061
76 1II5 GLU 6.06061
77 3OF1 CMP 6.06061
78 4PU6 ASP 6.06061
79 6HL7 CP 6.06061
80 1ZOY UQ1 6.06061
81 6HT0 GQ8 6.06061
82 2HZL PYR 6.06061
83 6CMJ F6J 6.06061
84 3HQP FDP 6.06061
85 3D91 REM 7.07071
86 6EOM ALA LYS 7.07071
87 4GK9 MAN BMA MAN MAN MAN 7.07071
88 1Q19 SSC 7.07071
89 3O9L LPN 7.07071
90 5DZT AMP 7.07071
91 4O48 ASP 7.07071
92 3EW2 BTN 7.07071
93 3OCP CMP 7.07071
94 5EYW PGA 7.07071
95 5CEO 50D 7.07071
96 1Y0L HAN 7.07071
97 1CZI PRO PHI SMC NOR 8.08081
98 1WKR IVA VAL VAL STA ALA STA 8.08081
99 4D4U FUC GAL NAG 8.08081
100 5EO8 TFU 8.08081
101 4D52 GXL 8.08081
102 4TQK NAG 8.08081
103 5VEO AMP 8.08081
104 4FCW ADP 8.08081
105 3WVR AMP 8.08081
106 6CIB ADP 8.08081
107 4GKY MAN 8.08081
108 5CX6 CDP 8.08081
109 2YOO K2B 8.08081
110 6EGU 43Y 8.08081
111 3ZKN WZV 9.09091
112 1LYB IVA VAL VAL STA ALA STA 9.09091
113 3ZKI WZV 9.09091
114 3ZLQ 6T9 9.09091
115 1V1A ADP 9.09091
116 5EVY SAL 9.09091
117 1ITU CIL 9.09091
118 1VL1 CIT 9.09091
119 3ZJQ NCA 9.09091
120 1OGX EQU 9.09091
121 2VAR AMP 9.09091
122 3QVI K95 10.101
123 2QZX IVA VAL VAL STA ALA STA 10.101
124 3P3N AKG 10.101
125 2XUM OGA 10.101
126 1VG0 GER 10.101
127 4ER2 IVA VAL VAL STA ALA STA 10.101
128 1H2M OGA 10.101
129 1CT9 GLN 10.101
130 5JWP AKG 10.101
131 3ZZH NLG 10.101
132 3K4Z CBI 11.1111
133 6D61 4AA 11.1111
134 5MB4 NAG 11.1111
135 2IMW DDS 11.1111
136 5MB4 NDG 11.1111
137 5W0N UPU 12.1212
138 3EMY IVA VAL VAL STA ALA STA 12.1212
139 5VE5 GSH 12.1212
140 1W0O SIA 12.1212
141 4UP4 NDG 12.1212
142 6FOF LAT 12.1212
143 1SW0 PGA 12.1212
144 3FV3 IVA VAL VAL STA ALA STA 13.1313
145 3NB0 G6P 13.1313
146 2X5D PLP 13.1313
147 1XDY MTE 13.1313
148 1TRD PGH 13.1313
149 1FQ5 0GM 14.1414
150 1JJ7 ADP 14.1414
151 2BJU IH4 14.1414
152 4U0W 16G 14.1414
153 1QH8 HCA 14.1414
154 5L8N 6RQ 15.1515
155 2X0K PPV 15.1515
156 1ZAP A70 16.1616
157 2H6T IVA VAL VAL STA ALA STA 17.1717
158 1M2X MCO 17.1717
159 1VBO MAN MAN MAN 17.1717
160 2B6N ALA PRO THR 18.1818
161 4JF5 FLC 18.1818
162 3VSV XYP 18.1818
163 3WSJ MK1 20.202
164 5XSS XYP 20.202
165 2IYF UDP 20.202
166 4G2R H1L 20.202
167 5E5U MLT 21.2121
168 1QS8 IVA VAL VAL STA ALA STA 22.2222
169 4CNO 9PY 22.2222
170 4GID 0GH 24.2424
171 2VOH CIT 24.2424
172 4W9N TCL 24.2424
173 6EJ2 B7E 24.2424
174 2QEH SRO 25.2525
175 5ODQ 9SB 28.2828
176 1UGY GLA GLC 30
177 5AIG VPR 30.303
178 1GPJ CIT 32.3232
179 1R37 ETX 34.3434
180 3UKR CKH 44.4444
181 1BAI 0Q4 49.4949
182 3SM2 478 49.4949
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