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Receptor
PDB id Resolution Class Description Source Keywords
3WSJ 2.4 Å EC: 3.-.-.- HTLV-1 PROTEASE IN COMPLEX WITH THE HIV-1 PROTEASE INHIBITOR HUMAN T-LYMPHOTROPIC VIRUS 1 RETROVIRAL PROTEASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR HTLV-1 PROTEASE INHIBITION BY PROTEASE INHIBITOR INDINAVIR. J.MED.CHEM. V. 57 6266 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:211;
A:207;
A:202;
A:209;
A:206;
B:202;
B:203;
A:205;
A:203;
A:210;
A:208;
A:204;
B:201;
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;
submit data
96.063 O4 S [O-]S...
PG4 A:212;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
MK1 A:201;
Valid;
none;
Ki = 35 uM
613.789 C36 H47 N5 O4 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WSJ 2.4 Å EC: 3.-.-.- HTLV-1 PROTEASE IN COMPLEX WITH THE HIV-1 PROTEASE INHIBITOR HUMAN T-LYMPHOTROPIC VIRUS 1 RETROVIRAL PROTEASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR HTLV-1 PROTEASE INHIBITION BY PROTEASE INHIBITOR INDINAVIR. J.MED.CHEM. V. 57 6266 2014
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 3LIT - E15 C35 H51 N5 O5 S C[C@H](C(C....
2 3WSJ Ki = 35 uM MK1 C36 H47 N5 O4 CC(C)(C)NC....
3 3LIQ - E14 C34 H49 N5 O5 S CC(C)CNC(=....
4 3LIN - E13 C37 H53 N5 O7 S CC1([C@H](....
5 3LIY - ACE ALA PRO GLN VAL STA VAL MET HIS PRO n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3LIT - E15 C35 H51 N5 O5 S C[C@H](C(C....
2 3WSJ Ki = 35 uM MK1 C36 H47 N5 O4 CC(C)(C)NC....
3 3LIQ - E14 C34 H49 N5 O5 S CC(C)CNC(=....
4 3LIN - E13 C37 H53 N5 O7 S CC1([C@H](....
5 3LIY - ACE ALA PRO GLN VAL STA VAL MET HIS PRO n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 3LIT - E15 C35 H51 N5 O5 S C[C@H](C(C....
2 3WSJ Ki = 35 uM MK1 C36 H47 N5 O4 CC(C)(C)NC....
3 3LIQ - E14 C34 H49 N5 O5 S CC(C)CNC(=....
4 3LIN - E13 C37 H53 N5 O7 S CC1([C@H](....
5 3LIY - ACE ALA PRO GLN VAL STA VAL MET HIS PRO n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MK1; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 MK1 1 1
2 XN1 0.741935 0.984615
3 L75 0.726562 0.954545
4 XN3 0.726562 0.887324
5 VAC 0.541284 0.625
6 XN2 0.527397 0.875
7 1IN 0.521739 0.897059
8 3IN 0.412903 0.807692
9 PI8 0.403727 0.71831
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WSJ; Ligand: MK1; Similar sites found with APoc: 159
This union binding pocket(no: 1) in the query (biounit: 3wsj.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 4UXM BE7 None
2 4TR1 GSH None
3 2P7Q GG6 None
4 2DIO EOD None
5 5V3D FCN None
6 1GPJ CIT None
7 3P13 RIP None
8 5Y02 HBX None
9 1MID LAP None
10 2CBO TH2 None
11 5N2D 8J8 None
12 5NDB 8TW None
13 4ZU3 4SD None
14 4XH0 ADP 1.72414
15 1A5V Y3 1.72414
16 4H6B 10Y 2.58621
17 6FLZ MMA 2.58621
18 5D3X 4IP 3.44828
19 3LXI CAM 3.44828
20 4IAW LIZ 3.44828
21 2FSH ANP 3.44828
22 5EGH PC 3.44828
23 1OFL NGK GCD 4.31034
24 1ONI BEZ 4.31034
25 6FOF LAT 4.31034
26 6B9T 2HE 4.31034
27 4W9N TCL 4.31034
28 6APF CIT 4.31034
29 4AVB CMP 4.31034
30 2FPU HSO 4.31034
31 4GGZ BTN 4.34783
32 2QZX IVA VAL VAL STA ALA STA 5.17241
33 4Q3S X7A 5.17241
34 5C8W PCG 5.17241
35 3U6W KIV 5.17241
36 1SR9 KIV 5.17241
37 4RDL FUC GAL NDG FUC 5.17241
38 1W0O SIA 5.17241
39 5OFW 9TW 5.17241
40 1V1A ADP 5.17241
41 1VAY AZA 5.17241
42 5K21 6QF 5.17241
43 1D3V ABH 5.17241
44 1J71 THR ILE THR SER 6.03448
45 5UI2 SUC 6.03448
46 1A5Z FBP 6.03448
47 6EXF LYS 6.03448
48 5E5U MLT 6.03448
49 5DNU KKN 6.03448
50 5HC0 NPO 6.03448
51 3QDK QDK 6.03448
52 5L6G XYP 6.03448
53 3BRN SRO 6.03448
54 3OCP CMP 6.03448
55 5O5Y GLC 6.03448
56 5T7I LAT NAG GAL 6.03448
57 2OVD DAO 6.03448
58 1OGX EQU 6.03448
59 4M1U A2G MBG 6.03448
60 3EW2 BTN 6.03448
61 4ER2 IVA VAL VAL STA ALA STA 6.89655
62 3DAK ANP 6.89655
63 6AM8 TRP 6.89655
64 3SLS 77D 6.89655
65 4L9Z OXL 6.89655
66 6HT0 GQ8 6.89655
67 4JGX PLM 6.89655
68 5VE5 GSH 6.89655
69 6B9R 2HE 6.89655
70 3FV3 IVA VAL VAL STA ALA STA 7.75862
71 1QRP HH0 7.75862
72 5H9Q TD2 7.75862
73 1CZI PRO PHI SMC NOR 7.75862
74 3GVL SLB 7.75862
75 4C91 REL 7.75862
76 4HDK 13X 7.75862
77 1RVV INI 7.75862
78 5W3Y ACO 7.75862
79 1Z5U CMP 7.75862
80 3ZKN WZV 8.62069
81 3ZLQ 6T9 8.62069
82 3ZKI WZV 8.62069
83 1MEX RAC 8.62069
84 3N17 NAG NAG 8.62069
85 5W0N UPU 8.62069
86 5D3U TRP 8.62069
87 5XQW 8EU 8.62069
88 4EPL JAI 8.62069
89 3B6R ADP 8.62069
90 6CIB ADP 8.62069
91 2CHT TSA 8.62069
92 3D91 REM 9.48276
93 5HCT 61P 9.48276
94 1FQ5 0GM 9.48276
95 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 9.48276
96 3O9L LPN 9.48276
97 3ZUY TCH 9.48276
98 2B9J ADP 9.48276
99 4GID 0GH 10.3448
100 4W9F 3JU 10.3448
101 4BKS X6C 10.3448
102 4B9K TG0 10.3448
103 4W9H 3JF 10.3448
104 5NVX 4YY 10.3448
105 2BJU IH4 10.3448
106 3VSV XYP 10.3448
107 3FU8 3DM 10.3448
108 2ZL4 ALA ALA ALA ALA 10.3448
109 6E08 NAP 10.3448
110 4WOE 3S5 11.2069
111 5K8P 6R8 11.2069
112 2ZQO NGA 11.2069
113 3B99 U51 12.069
114 3MA0 XYP 12.069
115 4ZDC CO8 12.931
116 3R4Z GLA 12.931
117 3ZJX BOG 12.931
118 1Q1Y BB2 12.931
119 1WKR IVA VAL VAL STA ALA STA 13.7931
120 5YIC 8VO 13.7931
121 5EZU MYR 14.6067
122 5FWE OGA 14.6552
123 2GWH PCI 14.6552
124 5LY2 OGA 14.6552
125 1LYB IVA VAL VAL STA ALA STA 15.4639
126 2H6T IVA VAL VAL STA ALA STA 15.5172
127 1ZAP A70 15.5172
128 5ME4 HP4 15.5172
129 2C49 ADN 15.5172
130 6EJ2 B7E 16.3793
131 3KA2 2NC 17.2414
132 4Q5M ROC 17.2414
133 3FSM 2NC 17.2414
134 3OF1 CMP 17.2414
135 4YHQ G10 18.1818
136 5EZ1 ICB 18.9655
137 2O4N TPV 19.1919
138 3AB4 THR 19.8276
139 3GGU 017 20.202
140 3MWS 017 20.202
141 3U7S 017 20.202
142 2FXD DR7 20.202
143 6C8X BVR 20.202
144 3S43 478 20.202
145 2P3B 3TL 20.202
146 2P3C 3TL 20.202
147 3NWQ 2NC 20.202
148 2AZC 3TL 20.202
149 4M8X KGQ 20.202
150 6FIV 3TL 20.354
151 5KEW 6SB 20.6897
152 3T3C 017 21.2121
153 1SIV PSI 21.2121
154 5WJ6 B4A 23.2759
155 5G48 1FL 25.8621
156 1IDA 0PO 30.303
157 3SM2 478 37.069
158 1FMB HYB 39.4231
159 1BAI 0Q4 43.9655
Pocket No.: 2; Query (leader) PDB : 3WSJ; Ligand: MK1; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 3wsj.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 1K3A ACP None
2 3THR C2F 3.44828
3 4LS7 1X9 4.31034
4 1O5Q PYR 6.89655
5 4BT5 23B 8.62069
6 2UZH CDP 8.62069
7 5IHE D5M 8.62069
8 3NJQ NJQ 10.3448
9 6HDT BTN 12.069
Pocket No.: 3; Query (leader) PDB : 3WSJ; Ligand: MK1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3wsj.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3WSJ; Ligand: MK1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3wsj.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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