Receptor
PDB id Resolution Class Description Source Keywords
5MRM 1.8 Å EC: 2.7.7.60 ARABIDOPSIS THALIANA ISPD IN COMPLEX WITH ISOXAZOLE (4) ARABIDOPSIS THALIANA HERBICIDE ANTI-INFECTIVES DRUG DISCOVERY ALLOSTERIC INHIBTRANSFERASE
Ref.: MECHANISM OF ALLOSTERIC INHIBITION OF THE ENZYME IS THREE DIFFERENT CLASSES OF LIGANDS. ACS CHEM. BIOL. V. 12 2132 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:404;
A:405;
 Invalid;
Part of Protein;
 none;
none;
 submit data
39.098 K [K+]
ACT A:403;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
CD A:406;
A:407;
A:408;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
112.411 Cd [Cd+2...
Q9T A:401;
 Valid;
 none;
 ic50 = 9.3 uM
386.947 C10 H4 Br2 F3 N O2 c1c(c...
TRS A:402;
 Invalid;
 none;
 submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YC5 1.6 Å EC: 2.7.7.60 INHIBITORS OF THE HERBICIDAL TARGET ISPD ARABIDOPSIS THALIANA TRANSFERASE NON-MEVALONATE-PATHWAY HERBICIDE ALLOSTERIC P
Ref.: INHIBITORS OF THE HERBICIDAL TARGET ISPD: ALLOSTERI BINDING. ANGEW.CHEM.INT.ED.ENGL. V. 50 7931 2011
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2YC3 ic50 = 0.14 uM MW5 C12 H9 Cl N4 O c1ccc(cc1)....
2 2YC5 ic50 = 0.035 uM 6BC C14 H9 Cl N4 O c1ccc(cc1)....
3 4NAK ic50 = 1.4 uM PBQ C10 H4 Br5 N O c1c(cc(c(c....
4 2YCM ic50 = 274 uM 30A C14 H10 Cl N3 O3 c1ccc(cc1)....
5 5MRP ic50 = 3 uM 6BC C14 H9 Cl N4 O c1ccc(cc1)....
6 4NAN ic50 = 19 uM 2JM C10 H5 Br4 N O c1cc(c(c(c....
7 5MRM ic50 = 9.3 uM Q9T C10 H4 Br2 F3 N O2 c1c(cc(c(c....
8 1W77 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
9 4NAL ic50 = 2.2 uM H70 C10 H4 Br3 Cl2 N O c1c(cc(c(c....
10 5MRO ic50 = 2 uM Q9P C12 H9 Cl N4 O c1ccc(cc1)....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2YC3 ic50 = 0.14 uM MW5 C12 H9 Cl N4 O c1ccc(cc1)....
2 2YC5 ic50 = 0.035 uM 6BC C14 H9 Cl N4 O c1ccc(cc1)....
3 4NAK ic50 = 1.4 uM PBQ C10 H4 Br5 N O c1c(cc(c(c....
4 2YCM ic50 = 274 uM 30A C14 H10 Cl N3 O3 c1ccc(cc1)....
5 5MRP ic50 = 3 uM 6BC C14 H9 Cl N4 O c1ccc(cc1)....
6 4NAN ic50 = 19 uM 2JM C10 H5 Br4 N O c1cc(c(c(c....
7 5MRM ic50 = 9.3 uM Q9T C10 H4 Br2 F3 N O2 c1c(cc(c(c....
8 1W77 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
9 4NAL ic50 = 2.2 uM H70 C10 H4 Br3 Cl2 N O c1c(cc(c(c....
10 5MRO ic50 = 2 uM Q9P C12 H9 Cl N4 O c1ccc(cc1)....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2YC3 ic50 = 0.14 uM MW5 C12 H9 Cl N4 O c1ccc(cc1)....
2 2YC5 ic50 = 0.035 uM 6BC C14 H9 Cl N4 O c1ccc(cc1)....
3 4NAK ic50 = 1.4 uM PBQ C10 H4 Br5 N O c1c(cc(c(c....
4 2YCM ic50 = 274 uM 30A C14 H10 Cl N3 O3 c1ccc(cc1)....
5 5MRP ic50 = 3 uM 6BC C14 H9 Cl N4 O c1ccc(cc1)....
6 4NAN ic50 = 19 uM 2JM C10 H5 Br4 N O c1cc(c(c(c....
7 5MRM ic50 = 9.3 uM Q9T C10 H4 Br2 F3 N O2 c1c(cc(c(c....
8 1W77 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: Q9T; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 Q9T 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: Q9T; Similar ligands found: 358
No: Ligand Similarity coefficient
1 DT7 0.9345
2 B21 0.9235
3 D9Z 0.9232
4 MR6 0.9224
5 MZR 0.9192
6 FC2 0.9178
7 FBC 0.9164
8 TJM 0.9126
9 M83 0.9118
10 MR5 0.9109
11 G14 0.9086
12 B23 0.9081
13 1XS 0.9080
14 MR4 0.9079
15 FHV 0.9066
16 LOT 0.9059
17 A5Q 0.9052
18 ODK 0.9050
19 DT9 0.9022
20 KLV 0.9018
21 RDT 0.9010
22 HRM 0.9010
23 5AD 0.9006
24 ZZA 0.9004
25 5WK 0.9003
26 FY8 0.8984
27 4ZF 0.8975
28 ARJ 0.8972
29 57D 0.8971
30 MUX 0.8969
31 YE6 0.8968
32 0SY 0.8966
33 ADN 0.8964
34 7FZ 0.8963
35 4G2 0.8957
36 FCD 0.8955
37 ZRK 0.8944
38 5GV 0.8943
39 RUG 0.8941
40 6H2 0.8941
41 0FR 0.8938
42 5E5 0.8930
43 4AU 0.8921
44 PUE 0.8920
45 3JC 0.8919
46 2J1 0.8918
47 53X 0.8917
48 5B2 0.8915
49 833 0.8913
50 M3F 0.8907
51 IMK 0.8907
52 5VU 0.8906
53 TIZ 0.8903
54 3VQ 0.8897
55 CDY 0.8896
56 JMG 0.8896
57 EAT 0.8895
58 TRP 0.8892
59 JF8 0.8892
60 H7S 0.8890
61 G30 0.8879
62 Q2S 0.8879
63 AGI 0.8876
64 LJ5 0.8876
65 5C1 0.8876
66 ELH 0.8874
67 YE7 0.8874
68 5N5 0.8871
69 L2K 0.8869
70 BX4 0.8867
71 CWE 0.8867
72 5WS 0.8864
73 5XL 0.8860
74 ZRL 0.8855
75 NE2 0.8855
76 5WT 0.8855
77 IIH 0.8854
78 ZHA 0.8852
79 TIA 0.8849
80 X2M 0.8848
81 NW1 0.8847
82 GZV 0.8846
83 4GU 0.8843
84 KLE 0.8842
85 NAR 0.8842
86 47V 0.8838
87 BBY 0.8838
88 NOC 0.8836
89 5TU 0.8833
90 26C 0.8832
91 NOS 0.8828
92 0UL 0.8827
93 G6P 0.8822
94 3D8 0.8821
95 2QU 0.8820
96 CX6 0.8817
97 ZIP 0.8814
98 EQA 0.8812
99 UN9 0.8812
100 H35 0.8812
101 1ER 0.8810
102 HNT 0.8809
103 1ZC 0.8808
104 DL6 0.8806
105 39Z 0.8806
106 22T 0.8805
107 4FF 0.8805
108 LJ4 0.8805
109 MHB 0.8800
110 3Q0 0.8799
111 8D6 0.8799
112 AJ4 0.8798
113 1FL 0.8798
114 8M5 0.8794
115 AH6 0.8794
116 2WU 0.8792
117 2LW 0.8791
118 LU2 0.8791
119 AD3 0.8789
120 SQM 0.8789
121 TCR 0.8788
122 WV7 0.8787
123 4K2 0.8786
124 NK5 0.8784
125 LZ5 0.8781
126 PRL 0.8780
127 FLF 0.8778
128 1KN 0.8774
129 S0D 0.8773
130 ITE 0.8772
131 PIQ 0.8772
132 8CC 0.8769
133 WA2 0.8769
134 M4N 0.8766
135 28B 0.8762
136 2D2 0.8761
137 72E 0.8760
138 6FB 0.8760
139 XYP XIF 0.8759
140 HFT 0.8759
141 XIF XYP 0.8759
142 1QV 0.8759
143 AVX 0.8759
144 0DF 0.8758
145 78P 0.8757
146 SU9 0.8756
147 6GP 0.8756
148 V1T 0.8755
149 NRA 0.8754
150 0K7 0.8754
151 YEX 0.8752
152 Q5M 0.8752
153 1AJ 0.8749
154 2GQ 0.8748
155 FNT 0.8748
156 FZM 0.8748
157 HA6 0.8748
158 BGU 0.8747
159 E9S 0.8747
160 0LA 0.8745
161 D8Q 0.8744
162 S98 0.8743
163 RA7 0.8741
164 C4E 0.8741
165 WLH 0.8740
166 97K 0.8739
167 A5H 0.8738
168 5FD 0.8737
169 9JT 0.8735
170 OAK 0.8735
171 Y3J 0.8733
172 KYN 0.8733
173 HWH 0.8731
174 78Y 0.8730
175 N2M 0.8730
176 1DR 0.8730
177 5H6 0.8729
178 CK2 0.8728
179 92O 0.8726
180 7L4 0.8724
181 XDN XYP 0.8724
182 XYP XDN 0.8724
183 CTE 0.8724
184 18E 0.8722
185 Y3L 0.8719
186 X0T 0.8719
187 6MW 0.8719
188 AH9 0.8719
189 DFL 0.8716
190 9CE 0.8715
191 QIV 0.8714
192 28A 0.8714
193 NIY 0.8712
194 5ER 0.8710
195 Q92 0.8710
196 FQX 0.8709
197 1A5 0.8707
198 VFM 0.8706
199 0NX 0.8706
200 IS2 0.8706
201 G1L 0.8706
202 B1J 0.8705
203 XEV 0.8703
204 XYS XYP 0.8700
205 795 0.8700
206 S8G 0.8700
207 TH1 0.8699
208 272 0.8697
209 THM 0.8697
210 DAH 0.8696
211 5F1 0.8695
212 XCG 0.8694
213 NE1 0.8692
214 JFS 0.8692
215 D2G 0.8692
216 MBP 0.8691
217 IA2 0.8691
218 IDZ 0.8690
219 7EH 0.8689
220 2QV 0.8689
221 CMG 0.8687
222 MD6 0.8686
223 JTK 0.8686
224 LR2 0.8685
225 H4B 0.8685
226 4L2 0.8685
227 AH3 0.8684
228 XYP XYP 0.8684
229 JCZ 0.8683
230 6J5 0.8683
231 F40 0.8682
232 BG6 0.8682
233 A8D 0.8682
234 NPX 0.8681
235 27M 0.8681
236 SSY 0.8680
237 PQM 0.8680
238 KWV 0.8680
239 J38 0.8679
240 P7V 0.8679
241 ML1 0.8678
242 5S9 0.8678
243 PCQ 0.8677
244 3D1 0.8675
245 O9Q 0.8675
246 YIP 0.8674
247 6ZW 0.8671
248 B4L 0.8671
249 1V8 0.8670
250 ZYQ 0.8670
251 L1T 0.8668
252 TVC 0.8665
253 6T5 0.8663
254 4CN 0.8662
255 P4L 0.8661
256 JP2 0.8660
257 38E 0.8660
258 XYS XYS 0.8658
259 TMG 0.8657
260 A4V 0.8655
261 XDL XYP 0.8655
262 AQN 0.8654
263 HBO 0.8654
264 D1G 0.8653
265 PLP 0.8652
266 B2E 0.8652
267 DUL 0.8651
268 A9B 0.8650
269 UN4 0.8649
270 KCH 0.8649
271 AUY 0.8647
272 VGS 0.8647
273 2JX 0.8643
274 68B 0.8642
275 6TJ 0.8641
276 QC1 0.8639
277 4GP 0.8639
278 363 0.8637
279 37E 0.8637
280 S60 0.8637
281 NFL 0.8637
282 HBI 0.8634
283 OSP 0.8634
284 LR8 0.8632
285 7ZO 0.8631
286 AUV 0.8631
287 7G2 0.8631
288 CL9 0.8628
289 JVD 0.8626
290 2PK 0.8625
291 ZME 0.8625
292 NPS 0.8625
293 5GT 0.8623
294 NTF 0.8623
295 LUM 0.8622
296 7O4 0.8622
297 5F8 0.8619
298 I2E 0.8616
299 CNI 0.8616
300 GNG 0.8615
301 EV2 0.8613
302 D25 0.8613
303 4V2 0.8612
304 6DH 0.8612
305 5TY 0.8611
306 FYR 0.8610
307 3XH 0.8610
308 LJ3 0.8609
309 QKU 0.8607
310 NDD 0.8604
311 JWS 0.8603
312 K7H 0.8603
313 PRH 0.8601
314 L3L 0.8601
315 NAL 0.8598
316 6EN 0.8597
317 MTA 0.8596
318 JAH 0.8596
319 BIO 0.8596
320 E6Q 0.8595
321 NU3 0.8595
322 HRD 0.8594
323 CHQ 0.8592
324 72D 0.8590
325 H2B 0.8589
326 RHN 0.8587
327 EST 0.8586
328 ERZ 0.8585
329 68C 0.8582
330 EAE 0.8581
331 JGB 0.8579
332 5CJ 0.8578
333 FF2 0.8578
334 NEU 0.8577
335 HHS 0.8576
336 Q4G 0.8574
337 3AD 0.8572
338 KWB 0.8572
339 XI7 0.8571
340 IK1 0.8571
341 DCF 0.8564
342 IKY 0.8563
343 EMU 0.8562
344 PJK 0.8561
345 72G 0.8560
346 3VX 0.8560
347 AXX 0.8557
348 BMC 0.8556
349 T1N 0.8552
350 2P3 0.8550
351 LI7 0.8548
352 HPR 0.8541
353 RSV 0.8537
354 S62 0.8535
355 5WN 0.8533
356 6DQ 0.8526
357 ET0 0.8518
358 774 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YC5; Ligand: 6BC; 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: 2yc5.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2YC5; Ligand: 6BC; 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: 2yc5.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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