Receptor
PDB id Resolution Class Description Source Keywords
5EP2 1.42 Å NON-ENZYME: TRANSCRIPT_TRANSLATE QUORUM-SENSING SIGNAL INTEGRATOR LUXO - CATALYTIC DOMAIN IN WITH AZAU INHIBITOR PHOTOBACTERIUM ANGUSTUM QUORUM SENSING AAA+ PROTEIN CATALYTIC DOMAIN ATPASE INHITRANSCRIPTION-TRANSCRIPTION INHIBITOR COMPLEX
Ref.: STRUCTURE, REGULATION, AND INHIBITION OF THE QUORUM SIGNAL INTEGRATOR LUXO. PLOS BIOL. V. 14 02464 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:402;
A:404;
A:403;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
AZU A:401;
Valid;
none;
submit data
273.309 C10 H15 N3 O4 S CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EP2 1.42 Å NON-ENZYME: TRANSCRIPT_TRANSLATE QUORUM-SENSING SIGNAL INTEGRATOR LUXO - CATALYTIC DOMAIN IN WITH AZAU INHIBITOR PHOTOBACTERIUM ANGUSTUM QUORUM SENSING AAA+ PROTEIN CATALYTIC DOMAIN ATPASE INHITRANSCRIPTION-TRANSCRIPTION INHIBITOR COMPLEX
Ref.: STRUCTURE, REGULATION, AND INHIBITION OF THE QUORUM SIGNAL INTEGRATOR LUXO. PLOS BIOL. V. 14 02464 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 5EP2 - AZU C10 H15 N3 O4 S CC(C)(C)CO....
2 5EP3 - 5QT C10 H16 N4 O3 S CC(C)(C)CO....
3 5EP4 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 5EP2 - AZU C10 H15 N3 O4 S CC(C)(C)CO....
2 5EP3 - 5QT C10 H16 N4 O3 S CC(C)(C)CO....
3 5EP4 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 4QNR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 2C9C - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 2C99 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 2C96 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 4QOS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 2C98 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 5EXT - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 5EXS - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
9 5EP2 - AZU C10 H15 N3 O4 S CC(C)(C)CO....
10 5EP3 - 5QT C10 H16 N4 O3 S CC(C)(C)CO....
11 5EP4 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AZU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AZU 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EP2; Ligand: AZU; Similar sites found: 194
This union binding pocket(no: 1) in the query (biounit: 5ep2.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3CYI ATP 0.01391 0.41825 None
2 3E70 GDP 0.008078 0.41399 None
3 2VWA PTY 0.02363 0.40905 None
4 3HY2 ATP 0.01634 0.40739 None
5 4RW3 DKA 0.003025 0.4639 1.17188
6 4RW3 PLM 0.002282 0.41289 1.17188
7 3A1S GDP 0.01504 0.40116 1.17188
8 4RW3 TDA 0.03251 0.40062 1.17188
9 3MBC NAP 0.004701 0.43257 1.5625
10 1SQ5 ADP 0.01305 0.40409 1.5625
11 5L3V GDP 0.01198 0.40209 1.95312
12 2D2F ADP 0.01064 0.4284 2
13 5G41 AP5 0.008228 0.42326 2.24215
14 4DKX GDP 0.01692 0.40256 2.31481
15 3B9Q MLI 0.000981 0.48394 2.34375
16 3TBK ANP 0.003237 0.4478 2.34375
17 1YRB GDP 0.00201 0.43359 2.34375
18 3NHB ADP 0.01047 0.4236 2.34375
19 2ZR9 DTP 0.01082 0.41202 2.34375
20 4EBZ NAG NAG NAG NAG 0.01692 0.40664 2.34375
21 1YQC GLV 0.00804 0.43269 2.35294
22 3GJ0 GDP 0.01029 0.4131 2.71493
23 2GK6 ADP 0.0001285 0.51933 2.73438
24 5MZN ADP 0.0008469 0.47753 2.73438
25 5L3R GCP 0.00202 0.41027 2.73438
26 5L3S GNP 0.001532 0.40952 2.73438
27 5HCN GCP 0.01009 0.40941 2.73438
28 5L3S G 0.03412 0.40072 2.73438
29 5BXQ GDP 0.01246 0.40506 2.77778
30 4LPS GDP 0.003682 0.43017 2.89256
31 3N5C GDP 0.005737 0.42543 3.08642
32 4PJ3 ANP 0.0001307 0.48716 3.125
33 4XGU ADP 0.0003854 0.46109 3.125
34 4NON GDP 0.006289 0.42349 3.125
35 1R0X ATP 0.0006703 0.40212 3.125
36 5XQL C2E 0.01796 0.40151 3.125
37 1S8F GDP 0.006249 0.41519 3.38983
38 5UGW GSH 0.01162 0.41317 3.42857
39 1OYY AGS 0.0004327 0.47986 3.51562
40 1GOJ ADP 0.004578 0.44648 3.51562
41 4WZ6 ATP 0.006162 0.43525 3.51562
42 3DC4 ADP 0.008706 0.42581 3.51562
43 2IYL GDP 0.005863 0.42497 3.51562
44 4MGA 27L 0.04498 0.40187 3.52941
45 2HF9 GSP 0.002298 0.4021 3.53982
46 1XX6 ADP 0.004583 0.4444 3.66492
47 3DKP ADP 0.0007902 0.46719 3.67347
48 2X77 GDP 0.003477 0.43135 3.7037
49 2WHX ADP 0.000411 0.49585 3.90625
50 4PPF FLC 0.001032 0.45888 3.90625
51 2JLR ANP 0.0007383 0.45322 3.90625
52 1D2N ANP 0.000701 0.44104 3.90625
53 1YQT ADP 0.005902 0.43686 3.90625
54 4YS0 ADP 0.001521 0.43478 3.90625
55 5TSH ADP 0.006732 0.43435 3.90625
56 2VVG ADP 0.007597 0.43346 3.90625
57 5TSH ANP 0.004177 0.43212 3.90625
58 1JWY GDP 0.005385 0.41424 3.90625
59 2WIC GNP 0.008247 0.41357 3.90625
60 2J5V PCA 0.03372 0.41198 3.90625
61 1Q19 SSC 0.0175 0.40816 3.90625
62 4R98 GNH 0.01386 0.40678 3.90625
63 2I4I AMP 0.007445 0.40428 3.90625
64 4LC1 GDP 0.01586 0.40393 3.90625
65 1JI0 ATP 0.000988 0.47412 4.16667
66 4YMU ATP 0.002035 0.45251 4.16667
67 2CJW GDP 0.009256 0.41533 4.16667
68 2A5J GDP 0.01272 0.40087 4.18848
69 1JJ7 ADP 0.001241 0.47713 4.29688
70 2AWN ADP 0.001501 0.47615 4.29688
71 5IFS ADP 0.00006182 0.46496 4.29688
72 1F9V ADP 0.00603 0.43717 4.29688
73 5CK5 GDP 0.00593 0.42938 4.29688
74 1XKV ATP 0.003092 0.42933 4.29688
75 3PQC GDP 0.01027 0.42214 4.29688
76 2YFB SIN 0.02112 0.40842 4.29688
77 1V8K ANP 0.01348 0.40737 4.29688
78 3U6B GDP 0.02002 0.40297 4.29688
79 4PC3 GDP 0.01307 0.40033 4.29688
80 4J0Q GDP 0.02285 0.40008 4.29688
81 1VG9 GDP 0.01323 0.40381 4.32432
82 5XNA SHV 0.01993 0.409 4.34783
83 1JJV ATP 0.0007066 0.48443 4.36893
84 1XZ3 ICF 0.01474 0.44116 4.5977
85 1Z0A GDP 0.004146 0.42344 4.5977
86 2JBM SRT 0.01211 0.41015 4.6875
87 4CVN ADP 0.005166 0.43742 4.71204
88 1Z0F GDP 0.007631 0.41517 5.02793
89 4HSE ADP 0.0001214 0.50026 5.07812
90 4KBF AMP 0.003043 0.44381 5.07812
91 5IRN ADP 0.002037 0.43333 5.07812
92 4AG5 ADP 0.009802 0.42707 5.07812
93 1Z6T ADP 0.002632 0.42425 5.07812
94 4PX9 ADP 0.009034 0.42026 5.07812
95 3WY9 GDP 0.02279 0.40014 5.07812
96 4BQS ADP 0.01027 0.41312 5.11364
97 2X7I CIT 0.008245 0.41777 5.19481
98 1M7G ADX 0.01846 0.40859 5.21327
99 3B7G ANP 0.002781 0.43594 5.21739
100 2PZE ATP 0.003894 0.44701 5.24017
101 4U00 ADP 0.0002785 0.51046 5.32787
102 1FNN ADP 0.00005617 0.49257 5.46875
103 4A4Z ANP 0.0008938 0.46459 5.46875
104 1T5C ADP 0.004629 0.44754 5.46875
105 5VZ0 2BA 0.01544 0.40863 5.46875
106 3ZFD ANP 0.01084 0.40411 5.46875
107 5GVR LMR 0.006534 0.44189 5.55556
108 1NJF AGS 0.0001083 0.47758 5.6
109 1NJF ADP 0.0003421 0.44922 5.6
110 1SVI GDP 0.01705 0.40647 5.64103
111 3LRE ADP 0.01073 0.42532 5.85938
112 3IIJ ADP 0.006003 0.42447 6.11111
113 3H4S ADP 0.005056 0.44419 6.25
114 2DPY ADP 0.005693 0.43526 6.25
115 1QHG ATP 0.002571 0.42875 6.25
116 1FZQ GDP 0.006463 0.42291 6.25
117 2VF7 ADP 0.006661 0.41797 6.25
118 5VGR GDP 0.005652 0.40958 6.25
119 2RCN GDP 0.0133 0.40766 6.25
120 3MWL 8OX 0.0195 0.40782 6.28019
121 1ZJ6 G3D 0.01101 0.40761 6.41711
122 4TTQ ATP 0.005836 0.42507 6.51163
123 1Y63 ADP 0.004729 0.4295 6.52174
124 3AQ4 GDP 0.004606 0.42556 6.52174
125 1F6B GDP 0.007081 0.41671 6.56566
126 4ZNL BEF ADP 0.003771 0.42968 6.64062
127 1KO8 6PG 0.007045 0.4019 6.85714
128 3B5J 12D 0.0008973 0.47625 6.99588
129 3UIE ANP 0.01118 0.40348 7
130 2GDJ ANP 0.009807 0.41411 7.03125
131 5FTB ANP 0.0001972 0.48454 7.42188
132 5LB3 ADP 0.00404 0.43768 7.42188
133 5FHD ADP ALF 0.000996 0.43459 7.42188
134 3TK1 GDP 0.01017 0.42235 7.42188
135 3BER AMP 0.0129 0.40831 7.63052
136 4DD8 BAT 0.02706 0.40047 7.69231
137 2IS6 ADP 0.00004826 0.52601 7.8125
138 2ZX2 RAM 0.001495 0.46971 7.8125
139 5GJC ATP 0.00131 0.45655 7.8125
140 2XT3 ADP 0.00337 0.45247 7.8125
141 4QM7 GTP 0.00316 0.438 8.18713
142 2OBM ADP 0.002307 0.46296 8.20312
143 3CNL GNP 0.004588 0.43493 8.20312
144 3L1N PLM 0.02074 0.40644 8.20312
145 2VOH CIT 0.02867 0.40412 8.28025
146 4V0K GDP 0.007152 0.40161 8.28402
147 2J0V GDP 0.01321 0.40385 8.49057
148 2QZ4 ADP 0.00005434 0.51038 8.59375
149 4FCW ADP 0.001952 0.40703 8.59375
150 2ZJ5 ADP 0.01154 0.42304 8.98438
151 3RV5 DXC 0.03273 0.40738 8.98876
152 2WJG GDP 0.01418 0.4063 9.04255
153 2HT6 GDP 0.003949 0.43818 9.1954
154 3W5J GDP 0.00479 0.44564 9.31373
155 4HI0 GDP 0.006385 0.40042 9.375
156 1QHH ATP 0.0003819 0.47672 9.58084
157 2FSH ANP 0.0002456 0.49816 9.76562
158 4DID GDP 0.01495 0.40128 9.86842
159 5E5U MLI 0.00699 0.44399 10.0503
160 2PL3 ADP 0.0001963 0.503 10.1562
161 2OG2 MLI 0.0005192 0.50032 10.5469
162 2XAU ADP 0.01144 0.40302 10.5469
163 5N69 ADP 0.009054 0.40403 11.0553
164 3BFV ADP 0.01123 0.40721 11.3281
165 1I4D GDP 0.01341 0.41169 11.4583
166 1N13 AG2 0.02339 0.40759 11.5044
167 2QQC AG2 0.02787 0.40328 11.6071
168 5BQ5 ADP BEF 0.001658 0.44184 11.6402
169 5M04 GDP 0.01337 0.41175 11.7188
170 5MVR ADP 0.0162 0.40348 11.7284
171 1G6H ADP 0.0006146 0.49219 12.5
172 4UBS DIF 0.004211 0.44847 12.5
173 3KTA AP5 0.01074 0.40067 12.7168
174 1R6B ADP 0.001135 0.45435 12.8906
175 2V7Q ADP 0.004716 0.42956 13.2812
176 2V7Q ATP 0.01161 0.40271 13.2812
177 1YZG GDP 0.01051 0.40856 13.4078
178 3QF7 ANP 0.003893 0.41305 14
179 1MT1 AG2 0.01167 0.4266 14.1593
180 5LTJ ADP 0.002525 0.43793 14.4531
181 5LTJ BEF 0.005034 0.4322 14.4531
182 2CBZ ATP 0.001337 0.47452 14.7679
183 1VHT BA3 0.006182 0.41541 15.1376
184 5UC9 MYR 0.009832 0.40994 16.7969
185 3A4M ADP 0.006825 0.43123 17.3077
186 4YDS ATP 0.009559 0.42373 18.4211
187 2W58 ADP 0.0001163 0.51884 18.8119
188 1LVG ADP 0.009778 0.42323 21.7172
189 5J1S ATP 0.0002043 0.44586 21.9512
190 3ZIA ATP 0.006583 0.41821 24.6377
191 3ZIA ADP 0.01054 0.40104 24.6377
192 4LJ9 ACP 0.007237 0.42053 27.7344
193 4D81 ADP 0.0001438 0.48528 29.2969
194 1ZOT EMA 0.0154 0.40455 31.8841
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