Receptor
PDB id Resolution Class Description Source Keywords
2YXN 1.8 Å EC: 6.1.1.1 STRUCTUAL BASIS OF AZIDO-TYROSINE RECOGNITION BY ENGINEERED TYROSYL-TRNA SYNTHETASE ESCHERICHIA COLI TRNA SYNTHETASES CLASS I STRUCTURAL GENOMICS NPPSFA NATIOPROJECT ON PROTEIN STRUCTURAL AND FUNCTIONAL ANALYSES RIKESTRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI LIGASE
Ref.: FUNCTIONAL REPLACEMENT OF THE ENDOGENOUS TYROSYL-TR SYNTHETASE-TRNATYR PAIR BY THE ARCHAEAL TYROSINE PA ESCHERICHIA COLI FOR GENETIC CODE EXPANSION NUCLEIC ACIDS RES. V. 38 3682 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AZY A:501;
Valid;
none;
submit data
222.201 C9 H10 N4 O3 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1X8X 2 Å EC: 6.1.1.1 TYROSYL T-RNA SYNTHETASE FROM E.COLI COMPLEXED WITH TYROSINE ESCHERICHIA COLI LIGASE RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGSTRUCTURAL GENOMICS
Ref.: STRUCTURAL SNAPSHOTS OF THE KMSKS LOOP REARRANGEMEN AMINO ACID ACTIVATION BY BACTERIAL TYROSYL-TRNA SYN J.MOL.BIOL. V. 346 105 2005
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1WQ4 - TYR C9 H11 N O3 c1cc(ccc1C....
2 2YXN - AZY C9 H10 N4 O3 c1cc(c(cc1....
3 1WQ3 - IYR C9 H10 I N O3 c1cc(c(cc1....
4 1X8X - TYR C9 H11 N O3 c1cc(ccc1C....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1WQ4 - TYR C9 H11 N O3 c1cc(ccc1C....
2 2YXN - AZY C9 H10 N4 O3 c1cc(c(cc1....
3 1WQ3 - IYR C9 H10 I N O3 c1cc(c(cc1....
4 1X8X - TYR C9 H11 N O3 c1cc(ccc1C....
5 6HB7 - Y3U C19 H24 N4 O10 S CN1C(=O)C=....
6 6HB6 - YSU C18 H22 N4 O10 S c1cc(ccc1C....
7 6HB5 - YSC C18 H23 N5 O9 S c1cc(ccc1C....
8 7AP3 - RRB C22 H27 N5 O9 S c1cc(ccc1C....
9 6I5Y - YSA C19 H23 N7 O8 S c1cc(ccc1C....
10 1TYB - TYR C9 H11 N O3 c1cc(ccc1C....
11 4TS1 Kd = 11.6 uM TYR C9 H11 N O3 c1cc(ccc1C....
12 1TYD - TYR C9 H11 N O3 c1cc(ccc1C....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1WQ4 - TYR C9 H11 N O3 c1cc(ccc1C....
2 2YXN - AZY C9 H10 N4 O3 c1cc(c(cc1....
3 1WQ3 - IYR C9 H10 I N O3 c1cc(c(cc1....
4 1X8X - TYR C9 H11 N O3 c1cc(ccc1C....
5 1Y42 - TYR C9 H11 N O3 c1cc(ccc1C....
6 6HB7 - Y3U C19 H24 N4 O10 S CN1C(=O)C=....
7 6HB6 - YSU C18 H22 N4 O10 S c1cc(ccc1C....
8 6HB5 - YSC C18 H23 N5 O9 S c1cc(ccc1C....
9 7AP3 - RRB C22 H27 N5 O9 S c1cc(ccc1C....
10 6I5Y - YSA C19 H23 N7 O8 S c1cc(ccc1C....
11 1JIL ic50 = 4 nM 485 C17 H24 N2 O8 C[C@@H]1[C....
12 2PID - YSA C19 H23 N7 O8 S c1cc(ccc1C....
13 1TYB - TYR C9 H11 N O3 c1cc(ccc1C....
14 4TS1 Kd = 11.6 uM TYR C9 H11 N O3 c1cc(ccc1C....
15 1TYD - TYR C9 H11 N O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AZY; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 AZY 1 1
2 DAH 0.528302 0.659091
3 IYR 0.5 0.644444
4 YOF 0.5 0.644444
5 NIY 0.466667 0.745098
6 DTY 0.4 0.658537
7 TYR 0.4 0.658537
Similar Ligands (3D)
Ligand no: 1; Ligand: AZY; Similar ligands found: 392
No: Ligand Similarity coefficient
1 NAL 0.9504
2 FER 0.9497
3 TRP 0.9477
4 FT6 0.9455
5 NWD 0.9388
6 3SU 0.9375
7 B41 0.9322
8 3IL 0.9303
9 CIY 0.9295
10 LTN 0.9285
11 IOP 0.9276
12 EXR 0.9276
13 2UD 0.9255
14 ITW 0.9235
15 GJK 0.9231
16 4GP 0.9229
17 4Z9 0.9219
18 N7I 0.9209
19 HWH 0.9193
20 TR7 0.9190
21 56N 0.9174
22 ET0 0.9169
23 CTE 0.9164
24 MMS 0.9156
25 CGW 0.9152
26 CMU 0.9152
27 DTR 0.9147
28 C0W 0.9147
29 SYE 0.9130
30 9BF 0.9111
31 3C5 0.9107
32 1BW 0.9107
33 96Z 0.9105
34 ZIQ 0.9100
35 52F 0.9099
36 FWD 0.9096
37 EUH 0.9095
38 NTF 0.9094
39 KWB 0.9093
40 FCW 0.9092
41 EYY 0.9092
42 3EB 0.9090
43 BWD 0.9089
44 MUX 0.9080
45 CWD 0.9070
46 H35 0.9066
47 RVE 0.9058
48 DTE 0.9056
49 HMZ 0.9048
50 DE7 0.9044
51 657 0.9038
52 IWD 0.9029
53 EMU 0.9028
54 5P3 0.9024
55 6DQ 0.9023
56 7VY 0.9022
57 ZEZ 0.9017
58 6C9 0.9016
59 4OG 0.9012
60 ZEA 0.9011
61 5WN 0.9007
62 C4E 0.9006
63 AC2 0.9003
64 XEN 0.9002
65 2KU 0.8993
66 78P 0.8992
67 VBC 0.8989
68 2JX 0.8985
69 JSX 0.8984
70 B4L 0.8978
71 F6P 0.8977
72 HH6 0.8974
73 Q4G 0.8972
74 0A1 0.8969
75 I2E 0.8965
76 5F8 0.8963
77 BZM 0.8962
78 3D8 0.8954
79 CR1 0.8952
80 WA2 0.8952
81 MUK 0.8949
82 NK5 0.8949
83 NFK 0.8948
84 7NU 0.8944
85 9X3 0.8941
86 EY7 0.8941
87 6C5 0.8938
88 AVA 0.8938
89 1FE 0.8936
90 F1X 0.8935
91 JGY 0.8932
92 CX4 0.8931
93 BB4 0.8928
94 4GU 0.8927
95 WCU 0.8924
96 4EU 0.8924
97 ZON 0.8923
98 IOS 0.8921
99 HA6 0.8921
100 DHC 0.8916
101 AUV 0.8916
102 3IB 0.8913
103 ZYC 0.8913
104 Q5M 0.8912
105 A4V 0.8911
106 531 0.8909
107 S1D 0.8908
108 TI7 0.8908
109 PW1 0.8908
110 WVV 0.8906
111 V2Z 0.8901
112 0UL 0.8897
113 QH3 0.8897
114 7ZL 0.8896
115 6GP 0.8896
116 KLV 0.8895
117 FPL 0.8894
118 EYM 0.8893
119 DBE 0.8893
120 C9M 0.8890
121 S0F 0.8889
122 6Q3 0.8889
123 108 0.8888
124 TU0 0.8886
125 THM 0.8885
126 4BX 0.8884
127 VM1 0.8882
128 VJJ 0.8881
129 6C8 0.8879
130 9GP 0.8877
131 78U 0.8876
132 6C4 0.8876
133 88R 0.8874
134 ASE 0.8873
135 2LT 0.8869
136 X2M 0.8867
137 FNA 0.8863
138 9VQ 0.8860
139 MPP 0.8859
140 KYN 0.8859
141 5TO 0.8857
142 0K7 0.8854
143 GL6 0.8854
144 ZIP 0.8852
145 5WS 0.8848
146 AED 0.8847
147 ML1 0.8846
148 PLP 0.8846
149 7L4 0.8845
150 STV 0.8844
151 1FL 0.8842
152 LRW 0.8841
153 X6P 0.8837
154 B5A 0.8837
155 LSQ 0.8836
156 TH4 0.8835
157 7ZO 0.8833
158 MJ5 0.8833
159 DUR 0.8832
160 AKD 0.8832
161 G6P 0.8832
162 NFZ 0.8831
163 33S 0.8831
164 P93 0.8830
165 5FL 0.8825
166 NBG 0.8823
167 CHQ 0.8820
168 HLP 0.8818
169 MIL 0.8818
170 X6W 0.8818
171 TXW 0.8817
172 AMR 0.8816
173 5B2 0.8815
174 9B3 0.8813
175 2D2 0.8812
176 6QT 0.8810
177 9F8 0.8808
178 RK4 0.8808
179 D1G 0.8807
180 CH8 0.8807
181 14W 0.8807
182 TA6 0.8804
183 M6D 0.8803
184 AZC 0.8803
185 536 0.8803
186 MD6 0.8802
187 5E5 0.8802
188 EV2 0.8798
189 GHQ 0.8796
190 AJ1 0.8795
191 6FG 0.8795
192 WLH 0.8794
193 P4L 0.8794
194 P80 0.8791
195 8OB 0.8791
196 GA2 0.8791
197 RKY 0.8790
198 NQ7 0.8789
199 2DL 0.8788
200 A7Q 0.8787
201 EYA 0.8787
202 E9P 0.8785
203 PTR 0.8785
204 8OE 0.8784
205 D1Y 0.8784
206 GO8 0.8782
207 G30 0.8781
208 PMP 0.8780
209 0DF 0.8777
210 GNW 0.8777
211 NAG 0.8775
212 F40 0.8773
213 YO5 0.8773
214 6HP 0.8773
215 UN3 0.8772
216 DDC 0.8771
217 ENG 0.8771
218 JFS 0.8770
219 QR2 0.8769
220 PLR 0.8768
221 6N4 0.8767
222 AJ4 0.8762
223 7EH 0.8760
224 WDW 0.8759
225 848 0.8758
226 D2G 0.8758
227 0FR 0.8754
228 12R 0.8754
229 JHY 0.8752
230 EVO 0.8752
231 RDV 0.8751
232 H4B 0.8751
233 6XC 0.8750
234 8RK 0.8744
235 EV3 0.8744
236 20D 0.8743
237 BVS 0.8743
238 CSN 0.8743
239 PPN 0.8741
240 1Q4 0.8741
241 XI7 0.8741
242 CUQ 0.8739
243 IQQ 0.8738
244 AJG 0.8738
245 27K 0.8736
246 DL6 0.8736
247 AJD 0.8734
248 S8P 0.8730
249 GRX 0.8727
250 PIQ 0.8726
251 DXK 0.8725
252 A8K 0.8725
253 JCZ 0.8723
254 RCV 0.8722
255 EXG 0.8722
256 LL1 0.8720
257 9F5 0.8719
258 57D 0.8719
259 OJD 0.8718
260 GAT 0.8718
261 35K 0.8717
262 2GQ 0.8717
263 9C2 0.8717
264 L21 0.8716
265 49P 0.8716
266 79W 0.8711
267 NIP 0.8711
268 F52 0.8711
269 15Q 0.8710
270 U4J 0.8710
271 60L 0.8709
272 X0T 0.8708
273 4NR 0.8707
274 BGN 0.8707
275 5F5 0.8702
276 BG6 0.8700
277 EXL 0.8700
278 3JC 0.8700
279 LR2 0.8700
280 L5D 0.8698
281 KU1 0.8697
282 28A 0.8696
283 S7D 0.8696
284 2O8 0.8694
285 F5C 0.8693
286 4YZ 0.8691
287 EAT 0.8689
288 JF5 0.8688
289 JBB 0.8686
290 1HR 0.8685
291 51Y 0.8685
292 1ZC 0.8684
293 5O5 0.8681
294 HHB 0.8679
295 9JT 0.8679
296 YE6 0.8679
297 IQW 0.8678
298 0LO 0.8678
299 7G2 0.8677
300 YE7 0.8676
301 PE2 0.8673
302 Z25 0.8673
303 4AU 0.8672
304 11X 0.8671
305 FZ0 0.8670
306 IBP 0.8669
307 5RP 0.8669
308 34L 0.8668
309 AVX 0.8667
310 1V1 0.8665
311 8CC 0.8664
312 9JH 0.8663
313 27M 0.8662
314 HHV 0.8662
315 ONZ 0.8661
316 S7P 0.8661
317 M9N 0.8660
318 9XZ 0.8657
319 YIH 0.8656
320 8YH 0.8655
321 PMM 0.8655
322 BSA 0.8654
323 QMS 0.8654
324 CUT 0.8653
325 Q0K 0.8653
326 BQ2 0.8652
327 EYJ 0.8649
328 67Y 0.8649
329 1V3 0.8648
330 M02 0.8648
331 SU9 0.8647
332 5C1 0.8646
333 Y3L 0.8645
334 3LJ 0.8645
335 QTV 0.8643
336 0QA 0.8641
337 C0Y 0.8640
338 5KJ 0.8639
339 0OK 0.8638
340 HVE 0.8637
341 EWG 0.8637
342 1SF 0.8635
343 CUH 0.8634
344 DBS 0.8633
345 PNP 0.8632
346 3IP 0.8631
347 XIF XYP 0.8630
348 3CA 0.8630
349 XYP XIF 0.8627
350 S46 0.8626
351 1ER 0.8625
352 BY5 0.8625
353 39Z 0.8624
354 ZMG 0.8624
355 NAR 0.8623
356 FT1 0.8621
357 HWD 0.8620
358 4MP 0.8619
359 1HP 0.8619
360 2QU 0.8618
361 DFL 0.8616
362 JPQ 0.8615
363 XYP XYP 0.8613
364 DIH 0.8612
365 SRO 0.8612
366 47V 0.8609
367 UBP 0.8608
368 HKK 0.8605
369 363 0.8604
370 MQS 0.8602
371 HX8 0.8602
372 0OY 0.8600
373 M28 0.8600
374 7ZC 0.8596
375 4NP 0.8590
376 KP2 0.8590
377 9UL 0.8584
378 BL0 0.8581
379 F91 0.8581
380 4FE 0.8581
381 AGI 0.8575
382 4CF 0.8571
383 JXK 0.8570
384 A9B 0.8568
385 FHI 0.8567
386 PJK 0.8565
387 GC3 0.8563
388 5WM 0.8563
389 LFQ 0.8554
390 LP8 0.8546
391 MS0 0.8518
392 5VU 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1X8X; Ligand: TYR; 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: 1x8x.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1X8X; Ligand: TYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1x8x.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1X8X; Ligand: TYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1x8x.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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