Receptor
PDB id Resolution Class Description Source Keywords
6T2I 1.61 Å EC: 3.6.1.15 3C-LIKE PROTEASE FROM SOUTHAMPTON VIRUS COMPLEXED WITH FMOPL 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
JFM A:201;
 Valid;
 none;
 submit data
199.27 C9 H13 N O2 S CS(=O...
DMS B:201;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6T2I 1.61 Å EC: 3.6.1.15 3C-LIKE PROTEASE FROM SOUTHAMPTON VIRUS COMPLEXED WITH FMOPL 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 6T2I - JFM C9 H13 N O2 S CS(=O)(=O)....
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 6T2I - JFM C9 H13 N O2 S CS(=O)(=O)....
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 6T2I - JFM C9 H13 N O2 S CS(=O)(=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: JFM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JFM 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: JFM; Similar ligands found: 134
No: Ligand Similarity coefficient
1 1PS 0.9986
2 TZP 0.9513
3 5LD 0.9396
4 SB7 0.9346
5 5PV 0.9309
6 AHN 0.9260
7 PBN 0.9259
8 3GZ 0.9257
9 4ZD 0.9247
10 3H2 0.9217
11 LL2 0.9210
12 S8G 0.9189
13 A5P 0.9187
14 D53 0.9173
15 KPA 0.9164
16 PHE 0.9157
17 SB9 0.9157
18 4TB 0.9137
19 XRX 0.9131
20 DPN 0.9120
21 Q04 0.9113
22 DXP 0.9111
23 6HN 0.9109
24 FOM 0.9108
25 DER 0.9098
26 KPC 0.9096
27 ARG 0.9082
28 XRS 0.9078
29 M6H 0.9065
30 S7G 0.9057
31 5RP 0.9050
32 M5E 0.9047
33 F98 0.9040
34 5DL 0.9036
35 OJD 0.9035
36 HCI 0.9033
37 Q06 0.9030
38 4YZ 0.9028
39 4TP 0.9020
40 PRO GLY 0.9014
41 JZA 0.9014
42 DEZ 0.9013
43 S7A 0.9010
44 MES 0.9009
45 LVD 0.9003
46 KPV 0.8997
47 BZQ 0.8993
48 11X 0.8991
49 KYN 0.8989
50 LX1 0.8980
51 5SP 0.8969
52 ENW 0.8965
53 27L 0.8961
54 3QO 0.8951
55 2JJ 0.8946
56 DX5 0.8945
57 5OY 0.8945
58 J0Z 0.8938
59 0OL 0.8931
60 QFJ 0.8930
61 RGP 0.8924
62 TPM 0.8923
63 TX4 0.8919
64 PMV 0.8914
65 HSX 0.8911
66 6J5 0.8901
67 TZM 0.8885
68 PRA 0.8883
69 0QA 0.8877
70 YIP 0.8876
71 4BX 0.8875
72 API 0.8867
73 GVA 0.8865
74 HSA 0.8855
75 1BN 0.8854
76 E4P 0.8853
77 XI7 0.8850
78 Z70 0.8847
79 R5P 0.8842
80 RP3 0.8830
81 HMS 0.8826
82 DXG 0.8823
83 4FP 0.8823
84 GLR 0.8821
85 2NP 0.8815
86 3VW 0.8809
87 R10 0.8808
88 D4G 0.8805
89 S7D 0.8803
90 J4K 0.8801
91 OOG 0.8788
92 56D 0.8784
93 YIH 0.8781
94 AHC 0.8780
95 6FG 0.8779
96 6HO 0.8773
97 GGB 0.8773
98 NBB 0.8772
99 HAR 0.8770
100 DI9 0.8766
101 RDV 0.8763
102 5O5 0.8762
103 MD6 0.8757
104 M75 0.8755
105 PBA 0.8755
106 0OY 0.8749
107 TOH 0.8747
108 JPQ 0.8737
109 M5B 0.8731
110 36M 0.8729
111 M5P 0.8728
112 PA5 0.8718
113 NFZ 0.8716
114 NNH 0.8715
115 SG3 0.8712
116 BPW 0.8710
117 RA7 0.8704
118 7Y3 0.8691
119 D2G 0.8689
120 1HS 0.8688
121 N4B 0.8686
122 MZM 0.8670
123 ENV 0.8659
124 IVL 0.8653
125 HJD 0.8628
126 S0B 0.8627
127 RES 0.8604
128 QBM 0.8589
129 HPP 0.8570
130 YTZ 0.8569
131 YPN 0.8568
132 0L1 0.8567
133 650 0.8546
134 ISA 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6T2I; Ligand: JFM; 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: 6t2i.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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