Receptor
PDB id Resolution Class Description Source Keywords
4OAL 1.9 Å EC: 1.5.99.12 CRYSTAL STRUCTURE OF MAIZE CYTOKININ OXIDASE/DEHYDROGENASE 4 IN COMPLEX WITH PHENYLUREA INHIBITOR CPPU IN ALTERNATIVE SP ZEA MAYS FLAVOPROTEIN CYTOKININ OXIDASE/DEHYDROGENASE PHENYL-UREA IOXIDOREDUCTASE
Ref.: KINETIC AND STRUCTURAL INVESTIGATION OF THE CYTOKIN OXIDASE/DEHYDROGENASE ACTIVE SITE. FEBS J. V. 283 361 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS B:606;
B:607;
A:603;
A:604;
B:604;
B:603;
A:605;
B:605;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
245 A:602;
B:602;
Valid;
Valid;
none;
none;
submit data
247.68 C12 H10 Cl N3 O c1ccc...
FAD B:601;
A:601;
Invalid;
Invalid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6YAP 1.9 Å EC: 1.5.99.12 CRYSTAL STRUCTURE OF ZMCKO4A IN COMPLEX WITH INHIBITOR 1-(3- TRIFLUOROMETHOXY-PHENYL)-3-[2-(2-HYDROXY-ETHYL)-PHENYL]-URE ZEA MAYS FLAVOPROTEIN CYTOKININ OXIDASE/DEHYDROGENASE PHENYL-UREA IOXIDOREDUCTASE
Ref.: DIPHENYLUREA-DERIVED CYTOKININ OXIDASE/DEHYDROGENAS INHIBITORS FOR BIOTECHNOLOGY AND AGRICULTURE. J.EXP.BOT. 2020
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4OAL - 245 C12 H10 Cl N3 O c1ccc(cc1)....
2 5HMR ic50 = 35 uM FDZ C10 H7 F3 N4 O2 S c1cc(cc(c1....
3 6YAP ic50 = 0.37 uM OHZ C16 H14 Cl F3 N2 O3 c1ccc(c(c1....
4 5HHZ - ZME C10 H9 N5 Cc1ccn(c1)....
5 5HQX ic50 = 120 uM EDZ C11 H12 N4 O2 S c1ccc(c(c1....
6 6YAO ic50 = 1.5 uM OJ2 C16 H15 F3 N2 O3 c1ccc(c(c1....
7 4O95 - 245 C12 H10 Cl N3 O c1ccc(cc1)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4OAL - 245 C12 H10 Cl N3 O c1ccc(cc1)....
2 5HMR ic50 = 35 uM FDZ C10 H7 F3 N4 O2 S c1cc(cc(c1....
3 6YAP ic50 = 0.37 uM OHZ C16 H14 Cl F3 N2 O3 c1ccc(c(c1....
4 5HHZ - ZME C10 H9 N5 Cc1ccn(c1)....
5 5HQX ic50 = 120 uM EDZ C11 H12 N4 O2 S c1ccc(c(c1....
6 6YAO ic50 = 1.5 uM OJ2 C16 H15 F3 N2 O3 c1ccc(c(c1....
7 4O95 - 245 C12 H10 Cl N3 O c1ccc(cc1)....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4OAL - 245 C12 H10 Cl N3 O c1ccc(cc1)....
2 5HMR ic50 = 35 uM FDZ C10 H7 F3 N4 O2 S c1cc(cc(c1....
3 6YAP ic50 = 0.37 uM OHZ C16 H14 Cl F3 N2 O3 c1ccc(c(c1....
4 5HHZ - ZME C10 H9 N5 Cc1ccn(c1)....
5 5HQX ic50 = 120 uM EDZ C11 H12 N4 O2 S c1ccc(c(c1....
6 6YAO ic50 = 1.5 uM OJ2 C16 H15 F3 N2 O3 c1ccc(c(c1....
7 4O95 - 245 C12 H10 Cl N3 O c1ccc(cc1)....
8 2Q4W - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 1W1Q - ZIP C10 H13 N5 CC(=CCNc1c....
10 2QKN ic50 = 18 uM 245 C12 H10 Cl N3 O c1ccc(cc1)....
11 2QPM ic50 = 42 uM 246 C13 H12 Cl N3 O c1ccc(cc1)....
12 3KJM ic50 = 1.5 uM 245 C12 H10 Cl N3 O c1ccc(cc1)....
13 1W1S - EMU C12 H11 N5 c1ccc(cc1)....
14 1W1R - ZEA C10 H13 N5 O C/C(=CCNc1....
15 6YAQ ic50 = 0.059 uM OHZ C16 H14 Cl F3 N2 O3 c1ccc(c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 245; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 245 1 1
2 246 0.571429 0.871795
3 BSU 0.560976 0.705882
4 K0G 0.471698 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: 245; Similar ligands found: 426
No: Ligand Similarity coefficient
1 WA1 0.9685
2 ZTW 0.9580
3 D26 0.9521
4 39R 0.9520
5 9EG 0.9495
6 MR4 0.9484
7 6H2 0.9453
8 G2V 0.9453
9 STL 0.9449
10 MR5 0.9446
11 D25 0.9432
12 PIT 0.9415
13 7FZ 0.9411
14 2OX 0.9337
15 IDZ 0.9315
16 LJ5 0.9312
17 4RG 0.9299
18 397 0.9290
19 4P9 0.9284
20 FHV 0.9283
21 CIU 0.9277
22 F18 0.9273
23 MR6 0.9270
24 8M5 0.9267
25 5E5 0.9264
26 S0A 0.9258
27 U13 0.9244
28 MKN 0.9243
29 ZRK 0.9240
30 LZ4 0.9233
31 UAY 0.9225
32 PIQ 0.9223
33 OLU 0.9217
34 RF2 0.9214
35 4CN 0.9213
36 IIH 0.9209
37 F5N 0.9208
38 IW3 0.9203
39 47V 0.9195
40 A51 0.9194
41 041 0.9194
42 5TO 0.9189
43 KLS 0.9185
44 0MB 0.9182
45 1Q1 0.9179
46 C4E 0.9179
47 A9B 0.9178
48 6C8 0.9177
49 7EH 0.9175
50 120 0.9174
51 1HP 0.9174
52 9JT 0.9171
53 ZRL 0.9170
54 S16 0.9170
55 0NJ 0.9166
56 AU6 0.9162
57 L2K 0.9162
58 2QU 0.9159
59 AOY 0.9156
60 LJ1 0.9156
61 EDZ 0.9155
62 801 0.9147
63 EMU 0.9145
64 TEF 0.9141
65 0SY 0.9139
66 EEY 0.9138
67 LJ2 0.9137
68 GW9 0.9136
69 SJR 0.9136
70 LR8 0.9135
71 68C 0.9133
72 BMZ 0.9132
73 833 0.9129
74 ESJ 0.9124
75 LIG 0.9123
76 121 0.9122
77 0UL 0.9117
78 124 0.9112
79 4AU 0.9112
80 M4N 0.9110
81 BVB 0.9106
82 S0D 0.9105
83 RSV 0.9102
84 CR4 0.9100
85 NU3 0.9099
86 AGI 0.9098
87 C0V 0.9098
88 6BK 0.9091
89 5VU 0.9090
90 1Q2 0.9088
91 5TU 0.9086
92 IW4 0.9073
93 JMG 0.9069
94 1XS 0.9068
95 7G2 0.9066
96 0DF 0.9065
97 4BX 0.9064
98 Q92 0.9061
99 5OR 0.9056
100 802 0.9055
101 H32 0.9055
102 BXS 0.9053
103 1V8 0.9052
104 BX4 0.9050
105 6FG 0.9049
106 HPK 0.9047
107 O9Z 0.9047
108 U55 0.9046
109 0XR 0.9046
110 3WL 0.9046
111 TVC 0.9044
112 MHB 0.9044
113 BFL 0.9040
114 697 0.9037
115 IPJ 0.9036
116 72G 0.9036
117 S0B 0.9034
118 KLE 0.9033
119 EES 0.9032
120 0K7 0.9031
121 6P3 0.9031
122 83D 0.9029
123 6C5 0.9029
124 8CC 0.9029
125 1R5 0.9028
126 RE2 0.9028
127 68Q 0.9028
128 123 0.9025
129 2J1 0.9025
130 L02 0.9024
131 TID 0.9024
132 D8B 0.9022
133 U14 0.9021
134 MJW 0.9020
135 334 0.9017
136 P4T 0.9017
137 O9T 0.9017
138 LU2 0.9017
139 4FC 0.9014
140 2QV 0.9014
141 IW5 0.9013
142 MRE 0.9012
143 CT0 0.9012
144 OUG 0.9008
145 20D 0.9007
146 23M 0.9005
147 2P3 0.9005
148 6FX 0.9004
149 Z3R 0.9004
150 907 0.9002
151 6T5 0.9002
152 122 0.9001
153 OUA 0.8999
154 FBC 0.8998
155 KWV 0.8997
156 IJ1 0.8995
157 HWB 0.8993
158 AP6 0.8991
159 97K 0.8989
160 HCC 0.8987
161 MT6 0.8987
162 AD6 0.8986
163 0V7 0.8982
164 NAR 0.8981
165 2JX 0.8981
166 8E3 0.8979
167 3VQ 0.8976
168 1OT 0.8975
169 135 0.8970
170 BVS 0.8968
171 72D 0.8967
172 HPZ 0.8966
173 57D 0.8966
174 SZ5 0.8965
175 LZ7 0.8963
176 XYP XYP 0.8962
177 38E 0.8960
178 NKI 0.8958
179 N5B 0.8956
180 WG8 0.8953
181 A05 0.8953
182 F02 0.8950
183 JL7 0.8949
184 5ER 0.8948
185 3Q0 0.8943
186 PQM 0.8940
187 CWE 0.8939
188 1V1 0.8938
189 6C4 0.8936
190 GEN 0.8936
191 5B2 0.8934
192 LC1 0.8932
193 LR2 0.8929
194 HPX 0.8927
195 3F4 0.8926
196 DZ3 0.8926
197 T21 0.8924
198 4ZF 0.8923
199 WF4 0.8921
200 3K1 0.8919
201 4KN 0.8918
202 A8D 0.8918
203 A63 0.8918
204 JF5 0.8916
205 18E 0.8914
206 L43 0.8914
207 4B8 0.8912
208 YE6 0.8910
209 5TT 0.8909
210 WLH 0.8905
211 3MI 0.8902
212 1EB 0.8901
213 6DQ 0.8900
214 8V8 0.8900
215 Z94 0.8900
216 7G0 0.8899
217 ZHA 0.8898
218 XYS XYS 0.8897
219 ZEA 0.8896
220 XCG 0.8896
221 ITE 0.8893
222 A6W 0.8892
223 ZUF 0.8892
224 4UM 0.8890
225 338 0.8890
226 JCQ 0.8886
227 6TJ 0.8885
228 8E6 0.8885
229 CMG 0.8880
230 4AJ 0.8879
231 YE7 0.8879
232 90G 0.8878
233 E9L 0.8878
234 CDX 0.8877
235 CX6 0.8875
236 T5J 0.8873
237 1UT 0.8870
238 DFL 0.8870
239 4TX 0.8869
240 6QT 0.8867
241 WA2 0.8867
242 2M7 0.8867
243 RGK 0.8866
244 ODK 0.8865
245 LUM 0.8864
246 1UR 0.8863
247 A26 0.8862
248 1UA 0.8860
249 A9E 0.8857
250 ZYC 0.8857
251 CDJ 0.8856
252 2D2 0.8855
253 6JP 0.8855
254 LWA 0.8855
255 A73 0.8852
256 A64 0.8851
257 1V4 0.8851
258 4FF 0.8847
259 RDV 0.8844
260 IJ6 0.8844
261 XAV 0.8842
262 NE2 0.8841
263 TMG 0.8839
264 KWD 0.8835
265 1V0 0.8829
266 F40 0.8828
267 VT3 0.8827
268 1DR 0.8824
269 AZB 0.8824
270 M3W 0.8823
271 ML1 0.8823
272 5WW 0.8821
273 JF8 0.8818
274 25F 0.8817
275 W8L 0.8816
276 PRL 0.8814
277 J2W 0.8814
278 BRY 0.8812
279 3D3 0.8811
280 U12 0.8809
281 QUE 0.8809
282 NNF 0.8806
283 2WU 0.8805
284 CX5 0.8804
285 K7H 0.8802
286 5H6 0.8802
287 9M9 0.8801
288 P4L 0.8801
289 3N0 0.8800
290 FZM 0.8795
291 H2W 0.8795
292 ESM 0.8794
293 BZC 0.8792
294 S98 0.8792
295 IDD 0.8791
296 BUX 0.8791
297 NW1 0.8790
298 20N 0.8787
299 SU9 0.8786
300 79X 0.8783
301 3VS 0.8782
302 GOE 0.8779
303 2UV 0.8778
304 8EC 0.8777
305 FDZ 0.8776
306 PZX 0.8776
307 NDD 0.8774
308 G14 0.8773
309 EST 0.8772
310 3RL 0.8770
311 BBP 0.8768
312 1V3 0.8768
313 ECS 0.8766
314 5NN 0.8763
315 HUL 0.8762
316 JP8 0.8762
317 KMP 0.8761
318 08C 0.8760
319 A5Q 0.8760
320 BUN 0.8759
321 JMM 0.8758
322 HRM 0.8757
323 ZZA 0.8757
324 35K 0.8755
325 EQU 0.8755
326 1FL 0.8754
327 NFZ 0.8751
328 6VW 0.8751
329 FER 0.8749
330 79V 0.8747
331 5EZ 0.8745
332 6X1 0.8743
333 1UZ 0.8743
334 8D6 0.8741
335 6F3 0.8739
336 STV 0.8739
337 4G2 0.8734
338 6C9 0.8734
339 6MW 0.8731
340 NBZ GLA 0.8729
341 QIV 0.8728
342 06R 0.8727
343 G1L 0.8726
344 E6Q 0.8725
345 AO 0.8725
346 E98 0.8724
347 X2M 0.8724
348 JGY 0.8723
349 J1K 0.8723
350 AV6 0.8721
351 LI7 0.8720
352 27F 0.8720
353 AJG 0.8720
354 F08 0.8718
355 VC3 0.8718
356 3GX 0.8717
357 39Z 0.8714
358 E3X 0.8713
359 D9Z 0.8713
360 RDT 0.8711
361 GN5 0.8710
362 2PK 0.8709
363 BU7 0.8700
364 5M2 0.8699
365 O53 0.8697
366 2PV 0.8697
367 29F 0.8696
368 DX2 0.8693
369 A5H 0.8692
370 JAH 0.8689
371 J8D 0.8689
372 SGW 0.8688
373 797 0.8688
374 7FU 0.8687
375 M83 0.8684
376 JBB 0.8683
377 47X 0.8679
378 BJ4 0.8677
379 FQX 0.8677
380 2X1 0.8676
381 6SD 0.8671
382 DTB 0.8669
383 J3Z 0.8668
384 GB5 0.8667
385 9CE 0.8667
386 HWH 0.8665
387 F36 0.8664
388 2PW 0.8661
389 6ZE 0.8660
390 6JO 0.8657
391 DXK 0.8657
392 MQR 0.8653
393 Q7U 0.8647
394 1SX 0.8647
395 789 0.8646
396 GVI 0.8637
397 3D8 0.8630
398 JCZ 0.8629
399 OQR 0.8629
400 4HB 0.8627
401 N08 0.8624
402 M28 0.8623
403 W2E 0.8620
404 DMB 0.8620
405 UN9 0.8617
406 B1J 0.8617
407 PW5 0.8616
408 L03 0.8616
409 ZIP 0.8616
410 TCR 0.8615
411 X2L 0.8610
412 KU1 0.8609
413 272 0.8605
414 G27 0.8604
415 91F 0.8603
416 5XM 0.8595
417 XI7 0.8594
418 34L 0.8571
419 IXM 0.8566
420 78Y 0.8563
421 4BE 0.8561
422 M78 0.8546
423 HRG 0.8541
424 2FX 0.8535
425 MYC 0.8520
426 CUE 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6YAP; Ligand: OHZ; 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: 6yap.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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