Receptor
PDB id Resolution Class Description Source Keywords
6T6W 1.8 Å EC: 3.6.1.15 3C-LIKE PROTEASE FROM SOUTHAMPTON VIRUS COMPLEXED WITH XST00 SOUTHAMPTON VIRUS (SEROTYPE 3) VIRAL PROTEASE. HYDROLASE
Ref.: IN CRYSTALLO-SCREENING FOR DISCOVERY OF HUMAN NOROV 3C-LIKE PROTEASE INHIBITORS. J STRUCT BIOL X V. 4 00031 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:203;
B:302;
B:301;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
PO4 A:202;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
JL7 A:201;
 Valid;
 none;
 Ki = 0.34 mM
273.231 C11 H6 F3 N O2 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6T6W 1.8 Å EC: 3.6.1.15 3C-LIKE PROTEASE FROM SOUTHAMPTON VIRUS COMPLEXED WITH XST00 SOUTHAMPTON VIRUS (SEROTYPE 3) VIRAL PROTEASE. HYDROLASE
Ref.: IN CRYSTALLO-SCREENING FOR DISCOVERY OF HUMAN NOROV 3C-LIKE PROTEASE INHIBITORS. J STRUCT BIOL X V. 4 00031 2020
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 6T6W Ki = 0.34 mM JL7 C11 H6 F3 N O2 S c1cc(ccc1c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 6T6W Ki = 0.34 mM JL7 C11 H6 F3 N O2 S c1cc(ccc1c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 6T6W Ki = 0.34 mM JL7 C11 H6 F3 N O2 S c1cc(ccc1c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: JL7; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 JL7 1 1
2 0K7 0.612245 0.8125
3 WF4 0.482143 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: JL7; Similar ligands found: 194
No: Ligand Similarity coefficient
1 BX4 0.9466
2 72G 0.9422
3 TVZ 0.9395
4 A05 0.9370
5 Z3R 0.9292
6 29F 0.9238
7 06R 0.9224
8 124 0.9196
9 120 0.9194
10 CR4 0.9186
11 1V0 0.9160
12 FMH 0.9155
13 Q92 0.9148
14 ESJ 0.9146
15 801 0.9142
16 31F 0.9137
17 A26 0.9120
18 TVC 0.9116
19 A64 0.9115
20 802 0.9114
21 3K1 0.9111
22 U4J 0.9106
23 M5A 0.9104
24 G1L 0.9088
25 A8D 0.9080
26 BMZ 0.9079
27 72H 0.9071
28 IY5 0.9069
29 F36 0.9068
30 2ZI 0.9067
31 O53 0.9064
32 27F 0.9061
33 EEY 0.9060
34 OLU 0.9057
35 2UV 0.9055
36 8V8 0.9054
37 L43 0.9054
38 BC5 0.9046
39 EZL 0.9038
40 XAV 0.9025
41 S1C 0.9021
42 AO 0.9015
43 MBT 0.9015
44 6T5 0.9009
45 121 0.9004
46 M25 0.9002
47 BXS 0.9000
48 397 0.8987
49 1UZ 0.8986
50 ZTW 0.8985
51 GN5 0.8984
52 N5B 0.8967
53 122 0.8963
54 GA6 0.8963
55 20N 0.8960
56 C0V 0.8951
57 245 0.8949
58 1XS 0.8942
59 334 0.8937
60 907 0.8937
61 TID 0.8935
62 109 0.8933
63 1UT 0.8930
64 F08 0.8929
65 0DJ 0.8929
66 97K 0.8926
67 4CN 0.8923
68 1Q1 0.8911
69 AD6 0.8910
70 W2E 0.8902
71 FHV 0.8896
72 LC1 0.8894
73 BBP 0.8891
74 A63 0.8880
75 72D 0.8880
76 VGV 0.8879
77 LZ4 0.8877
78 47X 0.8876
79 A5Q 0.8876
80 90G 0.8866
81 23M 0.8859
82 20D 0.8857
83 B15 0.8847
84 AJG 0.8847
85 1HP 0.8838
86 338 0.8837
87 MR4 0.8827
88 205 0.8820
89 856 0.8820
90 ECZ 0.8812
91 FTK 0.8808
92 EES 0.8807
93 SZ5 0.8805
94 PQM 0.8804
95 IDZ 0.8803
96 RF2 0.8803
97 7FZ 0.8802
98 1UR 0.8800
99 4AU 0.8793
100 G2V 0.8791
101 7G2 0.8791
102 JCQ 0.8783
103 91F 0.8781
104 MR5 0.8780
105 272 0.8772
106 0NJ 0.8769
107 J1K 0.8768
108 U55 0.8764
109 6DH 0.8763
110 ZEA 0.8762
111 FBC 0.8760
112 68C 0.8758
113 7G0 0.8751
114 BVS 0.8749
115 JMM 0.8746
116 BSU 0.8746
117 A73 0.8745
118 5OR 0.8737
119 1VG 0.8736
120 CX5 0.8735
121 8M5 0.8735
122 HPK 0.8734
123 123 0.8729
124 9C8 0.8728
125 3MI 0.8722
126 M28 0.8714
127 1V1 0.8706
128 5VU 0.8705
129 WA1 0.8704
130 WG8 0.8700
131 A9B 0.8699
132 STL 0.8699
133 HPX 0.8697
134 CT0 0.8696
135 NPX 0.8687
136 4UM 0.8684
137 6FX 0.8684
138 AJ1 0.8683
139 15Q 0.8681
140 08C 0.8681
141 F18 0.8677
142 HRD 0.8677
143 25F 0.8674
144 6P3 0.8666
145 U32 0.8666
146 MT6 0.8660
147 47V 0.8659
148 T21 0.8658
149 0XR 0.8658
150 JBB 0.8655
151 MI2 0.8652
152 797 0.8649
153 0MB 0.8642
154 LR8 0.8640
155 PTR 0.8639
156 2P3 0.8638
157 KWV 0.8637
158 2WU 0.8634
159 5WW 0.8632
160 U14 0.8632
161 NKI 0.8631
162 1UW 0.8628
163 D26 0.8628
164 6F3 0.8622
165 135 0.8617
166 D25 0.8616
167 WLH 0.8613
168 LZ7 0.8610
169 S0D 0.8610
170 HCC 0.8607
171 1FL 0.8604
172 A9E 0.8602
173 F5N 0.8594
174 QS4 0.8591
175 SQG 0.8587
176 517 0.8587
177 5TT 0.8582
178 IPJ 0.8581
179 OJ7 0.8577
180 C4E 0.8577
181 5M2 0.8576
182 MR6 0.8575
183 K0G 0.8567
184 M3W 0.8564
185 4P9 0.8559
186 AGI 0.8554
187 7EH 0.8552
188 1Q2 0.8547
189 XYP XYP 0.8547
190 62D 0.8545
191 TEF 0.8540
192 JA5 0.8530
193 AWE 0.8530
194 GVI 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6T6W; Ligand: JL7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6t6w.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback