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Receptor
PDB id Resolution Class Description Source Keywords
4RKX 1.59 Å NON-ENZYME: OTHER IDENTIFICATION AND CHARACTERIZATION OF A SMALL MOLECULE INHI S. PYOGENES SPEB. STREPTOCOCCUS PYOGENES PAPAIN FOLD CYSTEINE PROTEASE SECRETED HYDROLASE-HYDROLASINHIBITOR COMPLEX
Ref.: IDENTIFICATION AND CO-COMPLEX STRUCTURE OF A NEW S. SPEB SMALL MOLECULE INHIBITOR. BIOCHEMISTRY V. 54 4365 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3S9 A:502;
Valid;
none;
Ki = 8 uM
190.199 C10 H10 N2 O2 c1ccc...
NO3 A:501;
Invalid;
none;
submit data
62.005 N O3 [N+](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RKX 1.59 Å NON-ENZYME: OTHER IDENTIFICATION AND CHARACTERIZATION OF A SMALL MOLECULE INHI S. PYOGENES SPEB. STREPTOCOCCUS PYOGENES PAPAIN FOLD CYSTEINE PROTEASE SECRETED HYDROLASE-HYDROLASINHIBITOR COMPLEX
Ref.: IDENTIFICATION AND CO-COMPLEX STRUCTURE OF A NEW S. SPEB SMALL MOLECULE INHIBITOR. BIOCHEMISTRY V. 54 4365 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4RKX Ki = 8 uM 3S9 C10 H10 N2 O2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4RKX Ki = 8 uM 3S9 C10 H10 N2 O2 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4RKX Ki = 8 uM 3S9 C10 H10 N2 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3S9; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 3S9 1 1
2 FK8 0.466667 0.709677
3 MP2 0.421875 0.636364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RKX; Ligand: 3S9; Similar sites found with APoc: 143
This union binding pocket(no: 1) in the query (biounit: 4rkx.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4WOP CTP 1.91571
2 1HKU NAD 1.91571
3 4NW6 2NS 1.91571
4 5OVL NAP 2.29885
5 3K56 IS3 2.29885
6 2W5P CL8 2.29885
7 4ONQ SFG 2.29885
8 2Y6Q FAD 2.29885
9 5OVK NDP 2.34375
10 1MJH ATP 2.46914
11 6CC0 EWM 2.53165
12 3G2Y GF4 2.68199
13 1JG3 ADN 2.68199
14 4UUG PXG 2.68199
15 4D9C PMP 2.68199
16 2VL1 GLY GLY 2.68199
17 5NDF UDP 2.68199
18 6CI9 NAP 2.7027
19 3A2Y TS5 3.04569
20 4DQ2 BTX 3.06513
21 4CS4 AXZ 3.06513
22 4IXH IMP 3.06513
23 4CS4 ANP 3.06513
24 5X68 FAD 3.06513
25 3H8C NSZ 3.18182
26 5TZO 7V7 3.19149
27 2JAH NDP 3.23887
28 2AZ5 307 3.37838
29 5Y77 FAD 3.38266
30 4AF0 IMP 3.44828
31 1PFK ADP 3.44828
32 6F5W KG1 3.44828
33 5EPO NAP 3.44828
34 5A3T MMK 3.44828
35 3O61 GDD 3.44828
36 3JQF NAP 3.44828
37 4P5E N6P 3.44828
38 3GMB FAD 3.44828
39 5LYH 7B8 3.62694
40 4X6I 3Y1 3.72093
41 3GDH SAH 3.73444
42 1LNM DTX 3.80435
43 1HXD BTN 3.83142
44 4RLQ 3SK 3.83142
45 4Z0G 5GP 3.83142
46 1O5I NAD 3.83142
47 3WG6 NDP 3.83142
48 5BRT FAD 3.83142
49 1VL8 NAP 3.83142
50 5W4W 9WG 3.83142
51 1VA6 P2S 3.83142
52 1VA6 ADP 3.83142
53 1AE1 NAP 3.83142
54 4L3L 5FI 3.83142
55 2JAP NDP 3.83142
56 4NOS ITU 3.83142
57 5AHM IMP 4
58 1U9Q 186 4.18605
59 5J5R IMP 4.21456
60 5J5R 6G1 4.21456
61 1SC6 NAD 4.21456
62 2RCU BUJ 4.21456
63 2XGT NSS 4.21456
64 5EOW FAD 4.21456
65 4XTX 590 4.21456
66 1N07 ADP 4.29448
67 1V3S ATP 4.31034
68 5C5H 4YB 4.41501
69 5AE2 FAD 4.5977
70 1ZFJ IMP 4.5977
71 2ORO 228 4.5977
72 3OV6 MK0 4.5977
73 6FHO FAD 4.5977
74 3AFN NAP 4.5977
75 4CQM NAP 4.5977
76 4P6G 2FZ 4.86726
77 3NY4 SMX 4.90566
78 3HQP FDP 4.98084
79 3O26 NDP 4.98084
80 6EXO C3E 5.11628
81 3EFS BTN 5.15021
82 4ZSI GLP 5.26316
83 4PQG UDP 5.28376
84 1P9B IMO 5.36398
85 1K0E TRP 5.36398
86 1XG5 NAP 5.37634
87 1WVC CTP 5.40541
88 1NFS DED 5.46448
89 4U0W 16G 5.69106
90 2I6A 5I5 5.74713
91 5TVA COA 5.83333
92 3NOJ PYR 5.88235
93 3PE2 E1B 5.93472
94 4DXD 9PC 6.13027
95 3E9I XAH 6.13027
96 4RF7 ARG 6.13027
97 1L3I SAH 6.25
98 1XL8 OCB 6.51341
99 3B1J NAD 6.51341
100 1DL5 SAH 6.62461
101 2E5A LAQ 6.62824
102 4K5S FAD 6.89655
103 2IHK CSF 6.89655
104 4M00 SUC 7.27969
105 4HWT 1B2 7.27969
106 3H4V NAP 7.27969
107 4KQI NIO 7.58427
108 4KQI RBZ 7.58427
109 1RZU ADP 7.66284
110 3TN7 NJP 7.7821
111 4JLS 3ZE 7.89474
112 2DXU BT5 8.04598
113 1WPY BTN 8.04598
114 4ZLU ADP 8.04598
115 4ZLU 4PW 8.04598
116 4RHE FMN 8.04598
117 1LSH PLD 8.04598
118 1KDK DHT 8.47458
119 3A5Y KAA 8.81226
120 1O94 ADP 9.57854
121 1O94 AMP 9.57854
122 3VZS NAP 9.96169
123 4WO4 JLS 10
124 5WL1 CUY 10.101
125 5WL1 D3D 10.101
126 3BMQ NAP 10.3448
127 4Z87 5GP 10.3448
128 4CM9 NAP 10.3448
129 4CME NAP 10.3448
130 5THQ NDP 10.728
131 2J4K U5P 10.728
132 5EIN NAP 11.1111
133 4GIM PSU 11.1111
134 2DFV NAD 12.6437
135 2RHQ GAX 13.7931
136 6DNT NAD 14.9425
137 1MHW BP4 CYS DAR TYR PEA 16.6667
138 2P3V SRT 16.8582
139 1U4J MAN 16.9492
140 5OJI NAP 20.6897
141 5OJI ISN 20.6897
142 1PVN MZP 23.3716
143 1WDK NAD 25.6705
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