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Receptor
PDB id Resolution Class Description Source Keywords
2P3B 2.1 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF THE SUBTYPE B WILD TYPE HIV PROTEASE CO WITH TL-3 INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS 1 WILD TYPE SUBTYPE B HIV PROTEASE TL-3 INHIBITOR HYDROLASE-INHIBITOR COMPLEX
Ref.: STRUCTURAL CHARACTERIZATION OF B AND NON-B SUBTYPES HIV-PROTEASE: INSIGHTS INTO THE NATURAL SUSCEPTIBIL DRUG RESISTANCE DEVELOPMENT. J.MOL.BIOL. V. 369 1029 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3TL A:101;
Valid;
none;
Ki = 3.3 nM
909.077 C50 H64 N6 O10 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2P3B 2.1 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF THE SUBTYPE B WILD TYPE HIV PROTEASE CO WITH TL-3 INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS 1 WILD TYPE SUBTYPE B HIV PROTEASE TL-3 INHIBITOR HYDROLASE-INHIBITOR COMPLEX
Ref.: STRUCTURAL CHARACTERIZATION OF B AND NON-B SUBTYPES HIV-PROTEASE: INSIGHTS INTO THE NATURAL SUSCEPTIBIL DRUG RESISTANCE DEVELOPMENT. J.MOL.BIOL. V. 369 1029 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2P3B Ki = 3.3 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
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 2P3B Ki = 3.3 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
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 2P3B Ki = 3.3 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
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 : 2P3B; Ligand: 3TL; Similar sites found with APoc: 178
This union binding pocket(no: 1) in the query (biounit: 2p3b.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 2P4T NAP None
2 5WHT SIA GAL GLC None
3 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO None
4 5OFW 9TW None
5 4TR1 GSH None
6 5EZU MYR None
7 4GNC ASO None
8 1UNQ 4IP None
9 2BOS GLA GAL None
10 5W3X ACO None
11 5TDC NMM ILE PHE SER None
12 4RYV ZEA None
13 4RHS SIA SIA GAL None
14 5WHT SIA GAL None
15 4FLP JQ1 None
16 1Q11 TYE None
17 3DUV KDO None
18 4L8F MTX None
19 6BOC EU7 None
20 4BJX 73B None
21 5N53 8NB None
22 2Y7P SAL None
23 2HKA C3S None
24 4XJ7 ADN None
25 5W3Y ACO None
26 1SQL GUN None
27 6BOC RIM None
28 3FHI ANP None
29 5C8W PCG None
30 2BYC FMN None
31 4ZV1 ARG None
32 5EPQ OLA None
33 1A8R GTP None
34 1N5S ADL None
35 5CHR 4NC None
36 4Y85 499 None
37 1WN3 HXC None
38 5LVP ATP None
39 1WBI BTN None
40 3RET PYR None
41 3RET SAL None
42 5UNJ RJW None
43 3PNA CMP None
44 3LGS SAH None
45 1Q8S MAN MMA 1.5873
46 2I74 MAN MAN MAN MAN 2.0202
47 3ZGJ RMN 2.0202
48 5IDB MAN 2.0202
49 5IDB BMA 2.0202
50 1VR0 3SL 2.0202
51 3BEO UDP 2.0202
52 5XQW 8EU 2.0202
53 4K7O EKZ 3.0303
54 4GC1 MAN MAN 3.0303
55 5VEO AMP 3.0303
56 2C3W GLC GLC GLC GLC 3.0303
57 3NCQ ATP 3.0303
58 1F9A ATP 3.0303
59 2W68 SIA GAL BGC 4.0404
60 1KJ1 MAN 4.0404
61 1KOJ PAN 4.0404
62 4WOE 3S5 4.0404
63 5YIC 8VO 5.05051
64 5W0N UPU 5.05051
65 5L8N 6RQ 5.05051
66 3UB7 ACM 5.05051
67 1GUI BGC BGC BGC BGC BGC BGC 5.05051
68 2GSU AMP 5.05051
69 1Z0N BCD 5.20833
70 5HCT 61P 6.06061
71 4ZL4 4PK 6.06061
72 1J71 THR ILE THR SER 6.06061
73 3UEC ALA ARG TPO LYS 6.06061
74 3K6V CIT 6.06061
75 4ONT SIA GAL BGC 6.06061
76 1II5 GLU 6.06061
77 3OF1 CMP 6.06061
78 1IZE IVA VAL VAL STA ALA STA 6.06061
79 2F2U M77 6.06061
80 3V8S 0HD 6.06061
81 4FL0 PLP 6.06061
82 1E2S CSN 6.06061
83 1QRP HH0 7.07071
84 3D91 REM 7.07071
85 4LO6 SIA GAL 7.07071
86 5DZT AMP 7.07071
87 1FUI FOC 7.07071
88 1P0Z FLC 7.07071
89 3SHR CMP 7.07071
90 2WD7 VGD 7.07071
91 1V1A ADP 7.07071
92 3O9L LPN 7.07071
93 1NE7 16G 7.07071
94 4CME KTZ 7.07071
95 1VBJ CIT 7.07071
96 1CZI PRO PHI SMC NOR 8.08081
97 6EJ2 B7E 8.08081
98 4D4U FUC GAL NAG 8.08081
99 4D52 GXL 8.08081
100 3SRV S19 8.08081
101 1H8P PC 8.08081
102 4GID 0GH 8.08081
103 4D4U FUC NDG GAL FUC 8.08081
104 5HZ9 5M8 8.08081
105 2JHP SAH 8.08081
106 2UVF AD0 8.08081
107 2VAR AMP 8.08081
108 2P4S DIH 8.08081
109 4INB 1F6 8.08081
110 1WKR IVA VAL VAL STA ALA STA 9.09091
111 3ZKN WZV 9.09091
112 1LYB IVA VAL VAL STA ALA STA 9.09091
113 2QZX IVA VAL VAL STA ALA STA 9.09091
114 3ZLQ 6T9 9.09091
115 3ZKI WZV 9.09091
116 3CR3 ADP 9.09091
117 2B9F ADP 9.09091
118 3GFZ FMN 9.09091
119 3VOT ADP 9.09091
120 3QVI K95 10.101
121 4ER2 IVA VAL VAL STA ALA STA 10.101
122 2BJU IH4 10.101
123 1O68 KIV 10.101
124 5OD2 GLC 10.101
125 2WW4 ADP 10.101
126 2Z77 HE7 10.101
127 2IVD ACJ 10.101
128 1Q23 FUA 10.101
129 3KN5 ANP 10.101
130 1F74 NAY 10.101
131 3EMY IVA VAL VAL STA ALA STA 11.1111
132 1ZAP A70 11.1111
133 4A3R CIT 11.1111
134 5HSS 64Z 11.1111
135 5OKT 9XK 11.1111
136 1QB7 ADE 11.1111
137 4UP4 NDG 12.1212
138 4UP4 NAG 12.1212
139 1GPJ CIT 12.1212
140 3ITJ CIT 12.1212
141 3FV3 IVA VAL VAL STA ALA STA 13.1313
142 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 13.1313
143 6FOF LAT 13.1313
144 1M3U KPL 13.1313
145 1XDY MTE 13.1313
146 5MR6 FAD 13.1313
147 1UA4 AMP 13.1313
148 1FQ5 0GM 14.1414
149 5KOD IAC 14.1414
150 5A1S FLC 14.1414
151 6HT0 GQ8 14.1414
152 3T3Z 9PL 14.1414
153 6CMJ F6J 14.1414
154 5TBS ADE 15.1515
155 4YGF AZM 15.1515
156 6FWH 5LD 15.1515
157 5NQR 958 15.1515
158 3ZXE PGZ 16.1616
159 4ICS TRP GLY 16.1616
160 2H6T IVA VAL VAL STA ALA STA 17.1717
161 2B6N ALA PRO THR 17.1717
162 1ZOY UQ1 19.1919
163 3WSJ MK1 20.202
164 2IYF UDP 20.202
165 1G2O IMH 20.202
166 5XSS XYP 20.202
167 4G2R H1L 20.202
168 4BCQ TJF 21.2121
169 3VSV XYP 21.2121
170 1W0O SIA 22.2222
171 4J6C STR 22.2222
172 1QS8 IVA VAL VAL STA ALA STA 22.2222
173 1TKU 5RP 23.2323
174 5VE5 GSH 23.2323
175 5KOH HCA 26.2626
176 1RVV INI 32.3232
177 3SM2 478 46.4646
178 1BAI 0Q4 49.4949
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