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Receptor
PDB id Resolution Class Description Source Keywords
5DCH 1.45 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA DSBA E82I IN COM MIPS-0000851 (3-[(2-METHYLBENZYL)SULFANYL]-4H-1,2,4-TRIAZOL PSEUDOMONAS AERUGINOSA THIOREDOXIN FOLD OXIDOREDUCTASE
Ref.: FRAGMENT LIBRARY SCREENING IDENTIFIES HITS THAT BIN NON-CATALYTIC SURFACE OF PSEUDOMONAS AERUGINOSA DSB PLOS ONE V. 12 73436 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:202;
A:203;
A:204;
A:205;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
1YO A:201;
Valid;
none;
submit data
220.294 C10 H12 N4 S Cc1cc...
MES A:206;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DCH 1.45 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA DSBA E82I IN COM MIPS-0000851 (3-[(2-METHYLBENZYL)SULFANYL]-4H-1,2,4-TRIAZOL PSEUDOMONAS AERUGINOSA THIOREDOXIN FOLD OXIDOREDUCTASE
Ref.: FRAGMENT LIBRARY SCREENING IDENTIFIES HITS THAT BIN NON-CATALYTIC SURFACE OF PSEUDOMONAS AERUGINOSA DSB PLOS ONE V. 12 73436 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5DCH - 1YO C10 H12 N4 S Cc1ccccc1C....
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 5DCH - 1YO C10 H12 N4 S Cc1ccccc1C....
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 5DCH - 1YO C10 H12 N4 S Cc1ccccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1YO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1YO 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DCH; Ligand: 1YO; Similar sites found with APoc: 263
This union binding pocket(no: 1) in the query (biounit: 5dch.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4H07 IPH None
2 1UO5 PIH None
3 1UO4 PIH None
4 4WG0 CHD None
5 3D78 NBB None
6 1OQC FAD None
7 1FK5 OLA None
8 5K13 6Q7 None
9 3ANP DCC None
10 3F8C HT1 None
11 3ANP DAO None
12 4AZP A9M None
13 4NAT 2W5 1.25
14 4NAT ADP 1.25
15 3KV8 FAH 1.43885
16 3OKI OKI 1.5625
17 5XJ7 87O 1.5625
18 5DEY 59T 1.5625
19 5XJ8 NKO 1.5625
20 4RW3 TDA 2.08333
21 3ET1 ET1 2.08333
22 3WCA FPS 2.08333
23 1Q7E MET 2.08333
24 3GWT 066 2.08333
25 5OHJ 9VE 2.08333
26 3KDU NKS 2.08333
27 1NF8 BOG 2.08333
28 4RW3 PLM 2.08333
29 1K7L 544 2.08333
30 1UVC STE 2.1978
31 6BMS PLM 2.60417
32 5JFS 6K0 2.60417
33 3IQE F42 2.60417
34 1QV1 CZH 2.60417
35 4HY1 19X 2.60417
36 4TVD BGC 2.60417
37 5CX6 CDP 2.60417
38 2FV5 541 2.60417
39 4R57 ACO 2.84091
40 5K5M 68T 3.125
41 4E2J MOF 3.125
42 4U0I 0LI 3.125
43 5UFS 1TA 3.125
44 4C2V YJA 3.125
45 3GN8 DEX 3.125
46 4BJ8 BTN 3.1746
47 4O4Z N2O 3.24675
48 1HBK MYR 3.37079
49 5CLO NS8 3.38983
50 4WQ2 3SU 3.46821
51 2BHW LUX 3.64583
52 1XM4 PIL 3.64583
53 1V0C ACO 3.64583
54 1XMU ROF 3.64583
55 2HFP NSI 3.64583
56 5A07 GDP 3.64583
57 3WYJ H78 3.64583
58 1V0C KNC 3.64583
59 3HP9 CF1 3.64583
60 6C1R EFD 3.64583
61 4HEE 14R 3.64583
62 1S4P GDP 3.64583
63 5AAV GW5 3.64583
64 4COL DTP 3.64583
65 1NRL SRL 3.64583
66 4LY9 S6P 3.64583
67 4LY9 1YY 3.64583
68 3FUR Z12 3.64583
69 1PCA CIT 3.64583
70 3HKW IX6 3.64583
71 3VHE 42Q 3.64583
72 5E7V M7E 3.64583
73 1XMY ROL 3.64583
74 5EEH SAH 3.64583
75 3ET3 ET1 3.64583
76 5EEH P9P 3.64583
77 5NWI TYR PHE SER SEP ASN 3.64583
78 5VW2 FDA 3.64583
79 5VW2 NAP 3.64583
80 5LNW HG3 3.64583
81 2C0U FAD NBT 3.64583
82 2Y88 2ER 3.64583
83 3G9E RO7 3.64583
84 5LGA 6VH 3.64583
85 5AZC PGT 3.64583
86 3UP3 XCA 3.64583
87 3RIY NAD 3.64583
88 4DR9 BB2 3.64583
89 1W5T ADP 3.64583
90 1XX4 BAM 3.64583
91 5CHR 4NC 3.64964
92 2HFN FMN 3.92157
93 3KP6 SAL 3.97351
94 1IDA 0PO 4.0404
95 3ND6 ATP 4.09357
96 5N87 N66 4.16667
97 4PGK Y69 4.16667
98 5C2H 4XU 4.16667
99 1OUK 084 4.16667
100 1SO2 666 4.16667
101 5JKG 6LF 4.16667
102 2OFV 242 4.16667
103 4P6X HCY 4.16667
104 1SR7 MOF 4.16667
105 6GWR FEW 4.16667
106 5F8F SFG 4.16667
107 1SJD NPG 4.16667
108 1M2Z DEX 4.16667
109 4O8O AHR 4.16667
110 1NHZ 486 4.16667
111 3WN0 FUB 4.16667
112 3QCJ NX4 4.16667
113 3MBG FAD 4.31655
114 5T9F NAP 4.42804
115 5T9F TYR 4.42804
116 1XZ3 ICF 4.5977
117 3ZW2 GLA NAG GAL FUC 4.5977
118 5B4B LP5 4.6875
119 2ZRU FMN 4.6875
120 4AG8 AXI 4.6875
121 2ABS ACP 4.6875
122 3GST GPR 4.6875
123 4HDK 13X 4.6875
124 5CXI 5TW 4.6875
125 4G5H NAP 4.6875
126 4G5H UD7 4.6875
127 6H3O FAD 4.6875
128 3M31 FAD 4.6875
129 2DXU BT5 4.6875
130 5G57 6M5 4.6875
131 2BCG GER 4.6875
132 4JGP PYR 4.6875
133 3TGE TGE 5.20833
134 5NTP 98E 5.20833
135 2WOX NDP 5.20833
136 1SOX MTE 5.20833
137 5J6A P46 5.20833
138 2A9D MTE 5.20833
139 6ESN BWE 5.20833
140 1PZO CBT 5.20833
141 1N20 3AG 5.20833
142 4RJK TPP 5.20833
143 4CRL C1I 5.20833
144 2HJ3 FAD 5.6
145 5LX9 OLB 5.72917
146 4RFM 3P6 5.72917
147 1T27 PCW 5.72917
148 5UWA 8ND 5.72917
149 4JK3 NAD 5.72917
150 1HG4 LPP 5.72917
151 3EYA TDP 5.72917
152 1XQP 8HG 5.72917
153 1WS1 BB2 5.76923
154 4V1F BQ1 5.81395
155 4W9H 3JF 6.18557
156 4W9F 3JU 6.18557
157 5NVX 4YY 6.18557
158 4BKS X6C 6.18557
159 1EP2 FAD 6.25
160 4ASE AV9 6.25
161 3GZ9 D32 6.25
162 5LWY OLB 6.54206
163 3SFI 3SF 6.77083
164 1LVK MNT BEF 6.77083
165 5J6D 6H5 6.77083
166 4WHZ 3NL 6.77083
167 1TV5 A26 6.77083
168 3D04 SAK 6.91824
169 5K53 STE 7.29167
170 5HMY LNY 7.29167
171 5JJR 68E 7.29167
172 6CAY ERG 7.29167
173 4RC8 STE 7.29167
174 5TDU PCR 7.29167
175 3RMK BML 7.29167
176 2Q8G AZX 7.29167
177 3OV6 MK0 7.29167
178 4KWD JF2 7.8125
179 5HSA FAS 7.8125
180 3E3U NVC 7.8125
181 4EI7 GDP 7.8125
182 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 8
183 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 8.08081
184 3G08 FEE 8.08081
185 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 8.16327
186 3V66 D3A 8.33333
187 1XVB BHL 8.33333
188 1DKF BMS 8.33333
189 3H0A D30 8.33333
190 3SJH LAR 8.33333
191 4H03 LAR 8.33333
192 1RDT 570 8.33333
193 4B1V LAB 8.33333
194 6A5Y 9R0 8.33333
195 5K52 OCD 8.33333
196 2I7N ACO 8.33333
197 1FM9 570 8.33333
198 3FAL REA 8.33333
199 3WQM B29 8.33333
200 2FP2 TSA 8.43373
201 1KEW NAD 8.85417
202 2AX9 BHM 8.85417
203 5N9T 8QQ 8.85417
204 3LU1 UD2 8.85417
205 3V49 PK0 8.85417
206 4WO4 JLS 9
207 5U98 1KX 9.09091
208 5WL1 D3D 9.09091
209 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 9.09091
210 1DTL BEP 9.31677
211 1DEK DGP 9.375
212 4ZW3 4S9 9.375
213 3WIR BGC 9.375
214 1S17 GNR 9.44444
215 3QLM PLM 9.67742
216 2GN4 UD1 9.89583
217 4Q9M 2ZW 9.89583
218 4Q9M FPP 9.89583
219 5W3K NDP 9.89583
220 1GJW GLC 9.89583
221 5OLK DTP 9.89583
222 4TSK NDP 9.89583
223 5W10 CMP 10.2564
224 2R40 EPH 10.4167
225 4BNU 9KQ 10.4167
226 2BII MTV 10.4167
227 2NXW TPP 10.4167
228 1MDC PLM 10.6061
229 4ZGM 32M 10.6557
230 1ZDU P3A 10.9375
231 3NBK PNS 11.2994
232 3RDE OYP 11.4583
233 5A8E XTK 11.4583
234 5DY5 5GR 13.0208
235 5UR1 YY9 13.0208
236 5F1R 42O 13.0208
237 2Y69 CHD 13.4021
238 5OCA 9QZ 13.4454
239 1XON PIL 13.5417
240 3G4G D71 13.5417
241 4Q5M ROC 13.5417
242 5NM7 GLY 14.0625
243 2ZCQ B65 14.0625
244 3AI3 SOE 14.0625
245 5N5U 7N8 14.0625
246 2VJ8 HA2 14.5833
247 2DYR PGV 15.2941
248 5ZCO PGV 15.2941
249 5Z84 CHD 15.2941
250 2DYS PGV 15.2941
251 5ZCO CHD 15.2941
252 5W97 CHD 15.2941
253 5Z84 PGV 15.2941
254 5ZCO PEK 15.2941
255 2DYR PEK 15.2941
256 2DYS PEK 15.2941
257 1DQE BOM 15.3285
258 2D5X L35 15.7534
259 1JGS SAL 17.3913
260 3CXH SMA 30.8411
261 3B1M KRC 31.5789
262 4OGQ 7PH 34.4828
263 4OGQ 1O2 34.4828
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