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Receptor
PDB id Resolution Class Description Source Keywords
5UR6 1.63 Å NON-ENZYME: SIGNAL_HORMONE PYR1 BOUND TO THE RATIONALLY DESIGNED AGONIST CYANABACTIN ARABIDOPSIS THALIANA PYR/PYL/RCAR PYR1 CYANABACTIN HORMONE RECEPTOR
Ref.: A RATIONALLY DESIGNED AGONIST DEFINES SUBFAMILY III ABSCISIC ACID RECEPTORS AS CRITICAL TARGETS FOR MAN TRANSPIRATION. ACS CHEM. BIOL. V. 12 2842 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8KM A:207;
Valid;
none;
ic50 = 87 nM
326.413 C18 H18 N2 O2 S Cc1cc...
SO4 A:206;
A:204;
A:203;
A:205;
A:201;
A:202;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UR6 1.63 Å NON-ENZYME: SIGNAL_HORMONE PYR1 BOUND TO THE RATIONALLY DESIGNED AGONIST CYANABACTIN ARABIDOPSIS THALIANA PYR/PYL/RCAR PYR1 CYANABACTIN HORMONE RECEPTOR
Ref.: A RATIONALLY DESIGNED AGONIST DEFINES SUBFAMILY III ABSCISIC ACID RECEPTORS AS CRITICAL TARGETS FOR MAN TRANSPIRATION. ACS CHEM. BIOL. V. 12 2842 2017
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 3WG8 - 6AS C21 H32 O4 S CCCCCCSC1=....
2 3K3K - A8S C15 H20 O4 CC1=CC(=O)....
3 3K90 - A8S C15 H20 O4 CC1=CC(=O)....
4 5YGV - 8V6 C25 H30 O4 Cc1ccc(cc1....
5 3NJO - P2M C16 H14 N2 O2 S c1ccc2c(c1....
6 5UR5 - 8KP C18 H20 N2 O2 S CCc1cc(cc(....
7 5UR6 ic50 = 87 nM 8KM C18 H18 N2 O2 S Cc1ccc(cc1....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5MOB Kd = 90 uM A8S C15 H20 O4 CC1=CC(=O)....
2 3WG8 - 6AS C21 H32 O4 S CCCCCCSC1=....
3 3K3K - A8S C15 H20 O4 CC1=CC(=O)....
4 3K90 - A8S C15 H20 O4 CC1=CC(=O)....
5 5YGV - 8V6 C25 H30 O4 Cc1ccc(cc1....
6 3NJO - P2M C16 H14 N2 O2 S c1ccc2c(c1....
7 5UR5 - 8KP C18 H20 N2 O2 S CCc1cc(cc(....
8 5UR6 ic50 = 87 nM 8KM C18 H18 N2 O2 S Cc1ccc(cc1....
9 3NEF - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
10 3JRS Kd = 52 uM A8S C15 H20 O4 CC1=CC(=O)....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3KDI - A8S C15 H20 O4 CC1=CC(=O)....
2 3NR4 - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
3 5JNN ic50 = 4504 nM 6LM C15 H22 O5 C[C@@H](CC....
4 3NS2 - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
5 3NMP - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
6 3NMH - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
7 3NJ0 - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
8 3KB0 - A8S C15 H20 O4 CC1=CC(=O)....
9 3NJ1 - P2M C16 H14 N2 O2 S c1ccc2c(c1....
10 5MOB Kd = 90 uM A8S C15 H20 O4 CC1=CC(=O)....
11 3W9R Kd = 0.66 uM A8S C15 H20 O4 CC1=CC(=O)....
12 3WG8 - 6AS C21 H32 O4 S CCCCCCSC1=....
13 3K3K - A8S C15 H20 O4 CC1=CC(=O)....
14 3K90 - A8S C15 H20 O4 CC1=CC(=O)....
15 5YGV - 8V6 C25 H30 O4 Cc1ccc(cc1....
16 3NJO - P2M C16 H14 N2 O2 S c1ccc2c(c1....
17 5UR5 - 8KP C18 H20 N2 O2 S CCc1cc(cc(....
18 5UR6 ic50 = 87 nM 8KM C18 H18 N2 O2 S Cc1ccc(cc1....
19 3NEF - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
20 3JRS Kd = 52 uM A8S C15 H20 O4 CC1=CC(=O)....
21 4DSC - A8S C15 H20 O4 CC1=CC(=O)....
22 3OJI - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8KM; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 8KM 1 1
2 8KP 0.445946 0.872727
3 A1O 0.439024 0.661972
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UR6; Ligand: 8KM; Similar sites found with APoc: 386
This union binding pocket(no: 1) in the query (biounit: 5ur6.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
1 2D6M LBT None
2 2YMZ LAT None
3 5DG2 GAL GLC None
4 3M3E GAL A2G NPO None
5 1R6N 434 None
6 4K55 H6P None
7 3S0E EOL None
8 4I90 CHT None
9 5BTX CMP None
10 1EYQ NAR None
11 3KP6 SAL None
12 3ZO7 K6H None
13 3A76 SPD None
14 3H7J PPY None
15 3VY6 BGC BGC None
16 2P7Q GG6 None
17 1DRJ RIP None
18 3KPE TM3 None
19 3KO0 TFP None
20 4NC7 I3C None
21 4F4S EFO None
22 3M0J OAF None
23 3OID TCL None
24 6FWH 5LD None
25 2Z6C FMN None
26 3H9A PPY None
27 2HVW DCP 1.10497
28 6AC9 ANP 1.10497
29 2GBB CIT 1.28205
30 1NKI PPF 1.48148
31 6GNO XDI 1.48148
32 5YZC 95C 1.65746
33 2OVD DAO 1.65746
34 5Z46 GST 1.65746
35 4LHM AZZ 1.65746
36 4B1L FRU 1.81818
37 1DTL BEP 1.86335
38 4B1M FRU FRU 2.16216
39 6BYM HC3 2.20994
40 2A1L PCW 2.20994
41 5C9J DAO 2.20994
42 1DZT ATY 2.20994
43 5HWK BEZ 2.20994
44 3OO6 GAL 2.20994
45 1VAY AZA 2.20994
46 3KJM 245 2.20994
47 1QFT HSM 2.28571
48 5AIG VPR 2.4
49 5I8F ML1 2.42424
50 5EPQ OLA 2.43902
51 4J25 OGA 2.62009
52 1ULE GLA GAL NAG 2.66667
53 5URY PAM 2.73973
54 6FOF LAT 2.76243
55 3RGA LSB 2.76243
56 4EE7 PIS 2.76243
57 1T27 PCW 2.76243
58 4G86 BNT 2.76243
59 3X01 AMP 2.76243
60 2XN3 ID8 2.76243
61 1Q19 SSC 2.76243
62 3UG4 AHR 2.76243
63 5XEG AKG 2.76243
64 3IX9 MTX 2.76243
65 1LOX RS7 2.76243
66 2XMY CDK 2.76243
67 4JP3 CIT 2.76243
68 1YUC EPH 2.76243
69 1VRP ADP 2.76243
70 5YF9 NIO 2.76243
71 1SBR VIB 2.76243
72 1YOK P6L 2.76243
73 4UHL VFV 2.76243
74 5LUN OGA 2.76243
75 5NFB 8VT 2.84091
76 2YG2 S1P 2.90698
77 2VWA PTY 2.9703
78 5V4R MGT 3.08642
79 3SAO NKN 3.125
80 3SAO DBH 3.125
81 5H9P TD2 3.16456
82 4PSB GA3 3.22581
83 2BCG GER 3.31492
84 3AQT RCO 3.31492
85 6CB2 OLC 3.31492
86 4DOL PLM 3.31492
87 1ZED PNP 3.31492
88 4S00 AKR 3.31492
89 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.31492
90 4WGF HX2 3.31492
91 2IUW AKG 3.31492
92 3P9T TCL 3.31492
93 2P4Y C03 3.31492
94 5HSS 650 3.31492
95 4XCZ T3Q 3.31492
96 5N26 CPT 3.31492
97 4H9T HL4 3.31492
98 3I54 CMP 3.31492
99 5T96 79J 3.31492
100 5FS0 5JC 3.31492
101 3OBK PBG 3.31492
102 3GC0 AMP 3.31492
103 1I06 TZL 3.33333
104 4ZU4 4TG 3.37838
105 2HZQ STR 3.44828
106 4NB5 2JT 3.50877
107 1N8V BDD 3.57143
108 4JHG ZEA 3.57143
109 3WUD GLC GAL 3.67647
110 1GZW GAL BGC 3.73134
111 3OYW TDG 3.73134
112 2HKA C3S 3.84615
113 4NTO 1PW 3.8674
114 1I82 BGC BGC 3.8674
115 4M1U A2G MBG 3.8674
116 5KBE IPH 3.8674
117 3HP9 CF1 3.8674
118 3A51 VDY 3.8674
119 4Y8D 49J 3.8674
120 2BHW NEX 3.8674
121 3P7N FMN 3.8674
122 5KO1 6UY 3.8674
123 2E3N 6CM 3.8674
124 3JU6 ANP 3.8674
125 6F5W KG1 3.8674
126 2E40 LGC 3.8674
127 6BMS POV 3.8674
128 4Z3E GAL NGA GLA BGC GAL 3.8674
129 1SZO CAX 3.8674
130 4CYD CMP 3.8674
131 3MF2 AMP 3.8674
132 3HYW DCQ 3.8674
133 5I0U DCY 3.8674
134 4UFH GIF 3.8674
135 4RZB NFQ 3.8674
136 2OVW CBI 3.8674
137 4H2X G5A 3.8835
138 4H2W AMP 3.8835
139 4Y24 TD2 3.8961
140 3T50 FMN 3.90625
141 3WG3 A2G GAL NAG FUC 3.93258
142 2CM4 RCL 4
143 3BPX SAL 4.05405
144 5KAU RHQ 4.24242
145 5W7B MYR 4.25532
146 1WW5 SGA BGC 4.375
147 2BYC FMN 4.37956
148 6A0S NDP 4.41989
149 3WV6 GAL GLC 4.41989
150 3WV6 GAL BGC 4.41989
151 2ET1 GLV 4.41989
152 5EY0 GTP 4.41989
153 4K10 NI9 4.41989
154 5AHS COA 4.41989
155 3ZCB ATP 4.41989
156 2EV9 SKM 4.41989
157 5X3R 7Y3 4.41989
158 5D4Y BXP 4.41989
159 4JZX 476 4.41989
160 1NVM OXL 4.41989
161 4M8D 23J 4.41989
162 4ARE FLC 4.41989
163 4UA3 COA 4.41989
164 1A78 TDG 4.47761
165 1W6O LAT 4.47761
166 5H9Q TD2 4.51613
167 4RJD TFP 4.54545
168 5GP0 GPP 4.69799
169 1TV5 N8E 4.74041
170 4BH1 SIA GAL NAG 4.81928
171 2AGC DAO 4.93827
172 5GLT BGC GAL NAG GAL 4.97238
173 3O01 DXC 4.97238
174 5INJ 6C7 4.97238
175 5FQK 6NT 4.97238
176 2I74 MAN MAN MAN MAN 4.97238
177 6D61 4AA 4.97238
178 1URX AAL GAL AAL GLA 4.97238
179 4U0S ADP 4.97238
180 3CF6 SP1 4.97238
181 4N2R AHR 4.97238
182 2JIG PD2 4.97238
183 1T3D CYS 4.97238
184 4N2R FUB 4.97238
185 3VOT ADP 4.97238
186 4URS C2E 4.97238
187 1Y79 LYS TRP 4.97238
188 4TQ3 GPP 4.97238
189 5FLJ QUE 4.97238
190 2GPT SKM 4.97238
191 1PX8 XYP 4.97238
192 2BWN SIN 4.97238
193 4AVB CMP 4.97238
194 6AP8 BNY 4.97238
195 1S5O 152 4.97238
196 3ZXE PGZ 5.26316
197 1OGX EQU 5.34351
198 3AXM 6PG 5.42636
199 5TVI MYR 5.43478
200 5AIP 4HP 5.47945
201 5V3D FCN 5.51724
202 5M36 9SZ 5.52486
203 4RF7 ARG 5.52486
204 5M37 9SZ 5.52486
205 4DXJ 0M9 5.52486
206 1SQI 869 5.52486
207 1W31 SHO 5.52486
208 1XMY ROL 5.52486
209 3O2K DST 5.52486
210 4NPL AKG 5.52486
211 6FXR AKG 5.52486
212 3RWP ABQ 5.52486
213 3K4Z CBI 5.52486
214 6F5U CQN 5.52486
215 1P4A PCP 5.52486
216 1XM4 PIL 5.52486
217 4EIL FOL 5.52486
218 5LVP ATP 5.52486
219 5UGW GSH 5.71429
220 4QM9 CYS 5.78035
221 3NV3 GAL NAG MAN 5.7971
222 6A63 LAT 5.7971
223 5CHR 4NC 5.83942
224 1IS3 LAT 5.92593
225 3TDC 0EU 6.07735
226 1XQP 8HG 6.07735
227 5SWI BMA 6.07735
228 2UW1 GVM 6.07735
229 1EB9 HBA 6.07735
230 5NW7 9C2 6.07735
231 5BJZ MAL 6.07735
232 2V95 HCY 6.07735
233 5AMC GLY NIY 6.07735
234 1Y9Q MED 6.07735
235 4IA6 EIC 6.07735
236 6ANV MTT 6.07735
237 4IFP MAL 6.07735
238 1Y4C GLC GLC 6.07735
239 5M06 ADP 6.07735
240 5KD8 TNR 6.07735
241 4XR8 MAL 6.07735
242 5YJS SAL 6.07735
243 3HST MLR 6.07735
244 3NNT DQA 6.07735
245 4XPL ACO 6.13497
246 5MWE TCE 6.17284
247 2QL9 CIT 6.18557
248 5Y02 HBX 6.54206
249 5Y02 MXN 6.54206
250 1O5Q PYR 6.62983
251 1ELI PYC 6.62983
252 1OYJ GSH 6.62983
253 4FFG 0U8 6.62983
254 1Q23 FUA 6.62983
255 5G61 FNY 6.62983
256 3B00 16A 6.62983
257 3VV1 GAL FUC 6.875
258 3B99 U51 7.18232
259 3A70 NPO 7.18232
260 5LY1 PPI 7.18232
261 3HQP OXL 7.18232
262 4D4U FUC NDG GAL FUC 7.18232
263 5IM3 DTP 7.18232
264 2JC9 ADN 7.18232
265 4KBA 1QM 7.18232
266 4D52 GXL 7.18232
267 1NU4 MLA 7.2165
268 1JGS SAL 7.24638
269 1J3R 6PG 7.73481
270 4H69 10Y 7.73481
271 4OPC PGT 7.73481
272 4OPC FDA 7.73481
273 3QP8 HL0 7.73481
274 2WQN ADP 7.73481
275 5AAV GW5 7.73481
276 2JHP GUN 7.73481
277 4H6B 10Y 7.73481
278 2DW7 SRT 7.73481
279 2WOR 2AN 8
280 5TFZ 7BC 8
281 5VX9 FUC GAL NAG GAL BGC 8.07453
282 4KYS VIB 8.28729
283 3DX5 DHB 8.28729
284 5OSW DIU 8.28729
285 1K3A ACP 8.28729
286 1ZTH ADP 8.28729
287 4OAV ACP 8.28729
288 6GKV F2W 8.28729
289 3DLS ADP 8.35821
290 6BYF CIT 8.82353
291 1OBB MAL 8.83978
292 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 8.83978
293 5NBP BGC BGC BGC 8.83978
294 5KOD IAC 8.83978
295 4PMZ BXP 8.83978
296 4MA6 28E 8.9172
297 3BRN SRO 8.9172
298 4I67 G G G RPC 9.1954
299 5W1E PHB 9.39227
300 4DK7 0KS 9.39227
301 5X5M 7YU 9.39227
302 5W3Y IHP 9.39227
303 4L77 CNL 9.39227
304 43CA NPO 9.40171
305 2YIP YIO 9.42029
306 4MRP GSH 9.94475
307 5X7Q GLC GLC GLC GLC 9.94475
308 1YKD CMP 9.94475
309 5O9W AKG 9.94475
310 5X7Q GLC GLC GLC GLC GLC 9.94475
311 4MNS 2AX 10.0629
312 5OO5 UUA 10.4839
313 6BR8 6OU 10.4972
314 3W5N RAM 10.4972
315 3PXP MYR 10.4972
316 5J75 6GQ 10.4972
317 3PUA OGA 10.4972
318 3TL1 JRO 10.6918
319 2CHT TSA 11.0236
320 3EYK EYK 11.0465
321 5EW9 5VC 11.0497
322 3SI2 PBD 11.0497
323 1IND EOT 11.0497
324 3E85 BSU 11.3924
325 2IDO TMP 11.6022
326 3B6C SDN 11.6022
327 4URX FK1 11.6022
328 4BPZ GLC BGC BGC 11.6022
329 2BMR 3NT 11.6022
330 4FLP JQ1 11.7647
331 6F9G PUT 12.1547
332 4WOE ADP 12.1547
333 4RYV ZEA 12.2581
334 4J8T DOG 12.4088
335 4WVW SLT 12.5
336 1DKF OLA 12.7072
337 5WUU 7UU 12.9496
338 5VZ0 2BA 13.2597
339 3F8C HT1 13.4921
340 4H2V AMP 13.6364
341 5U97 PIT 13.8122
342 3WDX BGC BGC GLC 13.8122
343 5KEW 6SB 13.8889
344 1NF8 BOG 14.3646
345 1Z03 OCH 14.3646
346 4YLZ LAT NAG GAL 14.3791
347 5BVB DOG 14.3939
348 5VGS 9A4 14.6497
349 5VGS 9A7 14.6497
350 1NWW HPN 14.7651
351 3CV2 OXL 14.9171
352 6CGN DA 14.9171
353 6D5H FV7 14.9171
354 6D59 FVJ 14.9171
355 6D56 FVM 14.9171
356 6BVK EAV 14.9171
357 5XCZ GLC BGC 14.9171
358 6BVM EBV 14.9171
359 3SCM LGN 14.9171
360 6CZI 38E 15.1786
361 5Z84 CHD 15.2941
362 5W97 CHD 15.2941
363 5ZCO CHD 15.2941
364 5ZCO PGV 15.2941
365 3RF4 FUN 15.5172
366 4UMX VVS 16.0221
367 1ECM TSA 16.5138
368 5FU3 BGC BGC BGC 16.9811
369 1ZPD CIT 17.6796
370 1H4H XYP XYS XYP 18.232
371 1Y7P RIP 18.3857
372 4XIZ LPP 18.5714
373 1VJ7 GDP 19.337
374 1C1L GAL BGC 19.708
375 4A3R CIT 19.8895
376 4N14 WR7 20.442
377 3PLS ANP 20.442
378 2BOS GLA GAL 20.5882
379 2BOS GLA GAL GLC 20.5882
380 4OOE FOM 20.9945
381 1GQG DCD 20.9945
382 3WUC GLC GAL 21.1679
383 1X8D RNS 22.1154
384 2Z3U CRR 23.7569
385 1T0S BML 26.7442
386 1HBK COA 26.9663
Pocket No.: 2; Query (leader) PDB : 5UR6; Ligand: 8KM; 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: 5ur6.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
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