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Receptor
PDB id Resolution Class Description Source Keywords
4LA7 1.98 Å EC: 3.1.3.16 X-RAY CRYSTAL STRUCTURE OF THE PYL2-QUINABACTIN-HAB1 TERNARY ARABIDOPSIS THALIANA PYL2 HAB1 PP2C INHIBITION HYDROLASE-RECEPTOR-INHIBITOR CO
Ref.: ACTIVATION OF DIMERIC ABA RECEPTORS ELICITS GUARD C CLOSURE, ABA-REGULATED GENE EXPRESSION, AND DROUGHT TOLERANCE. PROC.NATL.ACAD.SCI.USA V. 110 12132 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A1O A:201;
Valid;
none;
ic50 = 267 nM
372.481 C20 H24 N2 O3 S CCCN1...
MG B:604;
B:601;
B:605;
B:602;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
GOL B:603;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ACT A:202;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LA7 1.98 Å EC: 3.1.3.16 X-RAY CRYSTAL STRUCTURE OF THE PYL2-QUINABACTIN-HAB1 TERNARY ARABIDOPSIS THALIANA PYL2 HAB1 PP2C INHIBITION HYDROLASE-RECEPTOR-INHIBITOR CO
Ref.: ACTIVATION OF DIMERIC ABA RECEPTORS ELICITS GUARD C CLOSURE, ABA-REGULATED GENE EXPRESSION, AND DROUGHT TOLERANCE. PROC.NATL.ACAD.SCI.USA V. 110 12132 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4LA7 ic50 = 267 nM A1O C20 H24 N2 O3 S CCCN1c2ccc....
2 5VRO - A7S C20 H23 F N2 O3 S CCCN1c2ccc....
3 3KB3 - A8S C15 H20 O4 CC1=CC(=O)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4LA7 ic50 = 267 nM A1O C20 H24 N2 O3 S CCCN1c2ccc....
2 5VRO - A7S C20 H23 F N2 O3 S CCCN1c2ccc....
3 3KB3 - A8S C15 H20 O4 CC1=CC(=O)....
4 4DS8 - A8S C15 H20 O4 CC1=CC(=O)....
5 5JO2 - A8S C15 H20 O4 CC1=CC(=O)....
6 5JO1 - 6LM C15 H22 O5 C[C@@H](CC....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4LA7 ic50 = 267 nM A1O C20 H24 N2 O3 S CCCN1c2ccc....
2 5VRO - A7S C20 H23 F N2 O3 S CCCN1c2ccc....
3 3KB3 - A8S C15 H20 O4 CC1=CC(=O)....
4 3QN1 - A8S C15 H20 O4 CC1=CC(=O)....
5 3ZVU Kd = 97 uM A8S C15 H20 O4 CC1=CC(=O)....
6 4WVO ic50 = 32 nM 3UZ C23 H22 Cl N O4 COc1cc(ccc....
7 3UJL - A8S C15 H20 O4 CC1=CC(=O)....
8 3NMV - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
9 5MN0 - A8S C15 H20 O4 CC1=CC(=O)....
10 4DS8 - A8S C15 H20 O4 CC1=CC(=O)....
11 3KDJ - A8S C15 H20 O4 CC1=CC(=O)....
12 3JRQ - A8S C15 H20 O4 CC1=CC(=O)....
13 3NMN - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
14 5JO2 - A8S C15 H20 O4 CC1=CC(=O)....
15 5JO1 - 6LM C15 H22 O5 C[C@@H](CC....
16 4OIC Kd = 31.3 uM A8S C15 H20 O4 CC1=CC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A1O; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 A1O 1 1
2 A7S 0.697368 0.943662
3 8KM 0.439024 0.661972
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LA7; Ligand: A1O; Similar sites found with APoc: 401
This union binding pocket(no: 1) in the query (biounit: 4la7.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2GBB CIT None
2 5NNT DPV None
3 5N8V KZZ None
4 4RJD TFP None
5 5X3R 7Y3 2.07254
6 4NV1 TYD 2.46914
7 5M36 9SZ 2.59067
8 1T27 PCW 2.59067
9 5M37 9SZ 2.59067
10 4UBS DIF 2.59067
11 1ZDT PEF 2.90456
12 4K10 NI9 3.02115
13 5J75 6GQ 3.02115
14 2EV9 SKM 3.04183
15 1NU4 MLA 3.09278
16 1OW4 2AN 3.10078
17 2ET1 GLV 3.10881
18 6BYM HC3 3.10881
19 5XEG AKG 3.10881
20 5NW7 9C2 3.10881
21 5EW9 5VC 3.10881
22 1P72 THM 3.10881
23 1JPA ANP 3.10881
24 1OIJ AKG 3.10881
25 5N26 CPT 3.2967
26 3KP6 SAL 3.31126
27 6AYH C3G 3.48259
28 6D6L FY4 3.52941
29 4JHG ZEA 3.57143
30 3M0J OAF 3.58306
31 2D2F ADP 3.6
32 3HYW DCQ 3.62538
33 5Z3I ADE 3.62694
34 3AVR OGA 3.62694
35 4EE7 PIS 3.62694
36 2QES ADE 3.62694
37 4DXJ 0M9 3.62694
38 5SWI BMA 3.62694
39 5AZC PGT 3.62694
40 5YX4 HCC 3.62694
41 4U0S ADP 3.62694
42 5OLK DTP 3.62694
43 2JBM SRT 3.67893
44 3K4Z CBI 3.80623
45 3RE4 TO1 3.87597
46 1ZTH ADP 3.87597
47 5L8N 6RQ 3.90625
48 2JIG PD2 4.01786
49 4K55 H6P 4.03226
50 3HX3 RET 4.11392
51 4M1U A2G MBG 4.14508
52 2ZBA ZBA 4.14508
53 3ETG GWD 4.14508
54 1P4A PCP 4.14508
55 5HWK BEZ 4.14508
56 3ETG GTP 4.14508
57 3G58 988 4.14508
58 5LWY OLB 4.20168
59 2IUW AKG 4.20168
60 3SJ0 DXC 4.22535
61 1YKD CMP 4.22961
62 1TO9 HMH 4.23077
63 5W7B MYR 4.25532
64 4K6B GLU 4.34783
65 5CHR 4NC 4.37956
66 3KU0 ADE 4.38247
67 1SU2 ATP 4.40252
68 2DUA OXL 4.48276
69 5U97 PIT 4.53172
70 5LXB 7A9 4.53172
71 1OBB MAL 4.66321
72 4KYS VIB 4.66321
73 5O9W AKG 4.66321
74 5X7Q ACR 4.66321
75 5KO1 6UY 4.66321
76 5FWE OGA 4.66321
77 5HV0 AKG 4.66321
78 4QMN DB8 4.66321
79 5IXK 6EW 4.66321
80 4TQ3 GPP 4.66321
81 1DKF OLA 4.68085
82 3WV6 GAL GLC 4.72973
83 3WV6 GAL BGC 4.72973
84 1J3R 6PG 4.73684
85 3F8C HT1 4.7619
86 6BR8 6OU 4.7619
87 5AIG VPR 4.8
88 3NNF AKG 4.83384
89 4WVW SLT 4.86111
90 3LE7 ADE 4.98084
91 3GM5 CIT 5.03145
92 4S15 4D8 5.07812
93 5U6C 7YS 5.07937
94 4OPC PGT 5.13595
95 4OPC FDA 5.13595
96 5G48 1FL 5.13595
97 3GL0 HXX 5.13595
98 3WUD GLC GAL 5.14706
99 4DOL PLM 5.18135
100 1SR9 KIV 5.18135
101 2YJD YJD 5.18135
102 4YRD 3IT 5.18135
103 4D4U FUC NDG GAL FUC 5.18135
104 4D52 GXL 5.18135
105 6FWH 5LD 5.18135
106 3RWP ABQ 5.18135
107 1P7T PYR 5.18135
108 4D52 GIV 5.18135
109 4J24 EST 5.18135
110 4J26 EST 5.18135
111 4J0M BLD 5.18135
112 3OO6 GAL 5.18135
113 4YKI GLY 5.18135
114 4Y24 TD2 5.19481
115 3RLB VIB 5.20833
116 4I90 CHT 5.28053
117 1OGX EQU 5.34351
118 5L6G XYP 5.43807
119 4MRP GSH 5.43807
120 3VOT ADP 5.43807
121 6CB2 OLC 5.46075
122 2OVD DAO 5.49451
123 1T3D CYS 5.53633
124 2AGC DAO 5.55556
125 1TW4 CHD 5.6
126 4H6B 10Y 5.64103
127 5AZA MAL 5.69948
128 6CGN DA 5.69948
129 3HQP OXL 5.69948
130 4UHL VFV 5.69948
131 4H9T HL4 5.69948
132 4QVH MAL 5.69948
133 4PZ6 GMP 5.69948
134 4H69 10Y 5.69948
135 3PUR 2HG 5.69948
136 3N9O OGA 5.69948
137 2PX8 MGT 5.69948
138 3N9Q OGA 5.69948
139 5LUN OGA 5.69948
140 3AQT RCO 5.71429
141 5OSW DIU 5.74018
142 5VZ0 2BA 5.74018
143 5DXG EST 5.74713
144 5WGQ EST 5.74713
145 5DXE EST 5.74713
146 5TPU TYD 5.7554
147 5T7I LAT NAG GAL 5.80645
148 5HYR EST 5.81395
149 5EY0 GTP 5.83942
150 4UYF 73B 5.84416
151 2GC0 PAN 5.85106
152 3S0E EOL 5.88235
153 4MG9 27K 5.88235
154 4MGA 27L 5.88235
155 4MGB XDH 5.88235
156 4MGD 27N 5.88235
157 5FLJ QUE 5.91398
158 3KO0 TFP 5.94059
159 1GZW GAL BGC 5.97015
160 3OYW TDG 5.97015
161 4TV1 36M 5.9761
162 3UUA 0CZ 5.9761
163 3UUD EST 5.9761
164 1NWW HPN 6.04027
165 5ML3 DL3 6.04027
166 4GBD MCF 6.0423
167 4XCB AKG 6.13027
168 1R6N 434 6.16114
169 1ELI PYC 6.21762
170 2Z3U CRR 6.21762
171 4IA6 EIC 6.21762
172 5KBE IPH 6.21762
173 4F06 PHB 6.21762
174 2BCG GER 6.21762
175 1XMY ROL 6.21762
176 4MLO PAM 6.21762
177 5UGW GSH 6.28571
178 1QFT HSM 6.28571
179 2D6M LBT 6.28931
180 3TDC 0EU 6.34441
181 1PX8 XYP 6.34441
182 5FQK 6NT 6.34441
183 3BRN SRO 6.36943
184 5Z46 GST 6.47249
185 2ALG HP6 6.52174
186 2ALG DAO 6.52174
187 4YLZ LAT NAG GAL 6.53595
188 4QGE 35O 6.64653
189 4CCW VKC 6.68896
190 1NVM OXL 6.73077
191 4RF7 ARG 6.73575
192 5IM3 DTP 6.73575
193 5VCV 1N1 6.73575
194 3WJO IPE 6.73575
195 5E70 RCD 6.73575
196 5EW0 3C7 6.83761
197 6GBV FMN 6.84932
198 1RL4 BL5 6.91489
199 3W6G FLC 6.94444
200 6GIN IR2 6.97674
201 3H7J PPY 6.99588
202 1DZK PRZ 7.00637
203 6AYI C3G 7.03518
204 1ZZ7 S0H 7.07071
205 1IND EOT 7.07965
206 6FOF LAT 7.14286
207 2YIP YIO 7.24638
208 4DNJ ANN 7.25076
209 1ZED PNP 7.25389
210 3CV2 OXL 7.25389
211 4WGF HX2 7.25389
212 5AVF TAU 7.25389
213 3P9T TCL 7.25389
214 1ZPD CIT 7.25389
215 3THR C2F 7.25389
216 1GQG DCD 7.25389
217 1GEG GLC 7.25389
218 3X01 AMP 7.25389
219 2HFP NSI 7.25389
220 5OO5 UUA 7.25806
221 5DX3 EST 7.27969
222 2P7Q GG6 7.5188
223 3B99 U51 7.55287
224 4OAV ACP 7.55287
225 1MID LAP 7.69231
226 1X0P FAD 7.69231
227 5NBP BGC BGC BGC 7.72059
228 5H9Q TD2 7.74194
229 3O01 DXC 7.77202
230 5GLT BGC GAL NAG GAL 7.77202
231 1M1B SPV 7.77202
232 1KYZ FER 7.77202
233 4MPO AMP 7.84314
234 2CHT TSA 7.87402
235 5NFB 8VT 7.95455
236 5C1M OLC 8
237 4J8T DOG 8.0292
238 5VX9 FUC GAL NAG GAL BGC 8.07453
239 5B2E MQG 8.08823
240 1URX AAL GAL AAL GLA 8.15603
241 2V95 HCY 8.1571
242 5A7V MAN 8.1571
243 1A78 TDG 8.20895
244 6FXR AKG 8.29016
245 5UC1 486 8.29016
246 2XN3 ID8 8.29016
247 5A4W QCT 8.29016
248 4URG C2E 8.38323
249 3WG3 A2G GAL NAG FUC 8.42697
250 3B00 16A 8.45588
251 1I82 BGC BGC 8.46561
252 4BPZ GLC BGC BGC 8.59375
253 5JFS 6K0 8.76623
254 1XQP 8HG 8.80829
255 2C49 ADN 8.80829
256 3UXM 0DN 8.80829
257 1OFL NGK GCD 8.80829
258 4BCN T9N 8.80829
259 5CQG 55C 8.80829
260 5H9P TD2 8.86076
261 1N8V BDD 8.92857
262 4V3I ASP LEU THR ARG PRO 8.94942
263 1SBR VIB 9
264 3ZXE PGZ 9.02256
265 3WIR BGC 9.06344
266 5BVB DOG 9.09091
267 3ANY 2A3 9.12547
268 4WW8 VD9 9.12547
269 1WBI BTN 9.30233
270 3M3E GAL A2G NPO 9.31677
271 4QDC ASD 9.32642
272 1I7E IBS 9.32642
273 4OAR 2S0 9.32642
274 2Z77 HE7 9.35252
275 2ZHL NAG GAL GAL NAG 9.45946
276 1C1L GAL BGC 9.48905
277 2IDO TMP 9.67742
278 5Y79 3PG 9.72644
279 1ZGA HMK 9.84456
280 2A1L PCW 9.84456
281 1VJ7 GDP 9.84456
282 3CMJ SRT 9.84456
283 4JP3 CIT 9.84456
284 3T7V MD0 9.84456
285 5LX9 OLB 9.85915
286 1GT4 UNA 10.0629
287 5Y80 IRE 10.1351
288 3NV3 GAL NAG MAN 10.1449
289 4MLN ODV 10.2041
290 2BOS GLA GAL 10.2941
291 2BOS GLA GAL GLC 10.2941
292 1YUC EPH 10.3627
293 5YJS SAL 10.3627
294 5JSP DQY 10.3627
295 1ZDU P3A 10.3627
296 2BJ4 OHT 10.3627
297 3SAO NKN 10.625
298 3ZO7 K6H 10.6383
299 5GP0 GPP 10.7383
300 5NLD LBT 10.7914
301 3U6W KIV 10.8808
302 5LPB ADP 10.8808
303 3GGF GVD 10.9635
304 2QL9 CIT 10.9827
305 2YG2 S1P 11.0465
306 5DG2 GAL GLC 11.1111
307 6B9T 2HE 11.1597
308 4DO1 ANN 11.1782
309 1HBK COA 11.236
310 3VV1 GAL FUC 11.25
311 3G5N PB2 11.399
312 3E8T UQ8 11.399
313 3FYP PEP 11.399
314 4Y8D 49J 11.4286
315 4OAS 2SW 11.4583
316 4IFP MAL 11.4804
317 3H4Z GLC GLC 11.4804
318 5HCN DAO 11.4943
319 2YMZ LAT 11.5385
320 1T0S BML 11.6279
321 4LWU 20U 11.7647
322 5BJZ MAL 11.7825
323 3JU6 ANP 11.9171
324 2XXP DSL 11.9171
325 3TL1 JRO 11.9497
326 5Y02 MXN 12.1495
327 2WDQ CBE 12.4031
328 6AP8 BNY 12.4352
329 4S00 AKR 12.4352
330 4WOE ADP 12.4352
331 1J78 OLA 12.4352
332 2DW7 SRT 12.4352
333 1M2Z BOG 12.4514
334 4XR8 MAL 12.5828
335 2VWA PTY 12.8713
336 5W1E PHB 12.9534
337 3W21 AKG 12.9534
338 6AC9 ANP 12.9534
339 3CL7 HYN 12.9534
340 3WUC GLC GAL 13.1387
341 1IS3 LAT 13.3333
342 1ULE GLA GAL NAG 13.3333
343 4OGQ 7PH 13.5135
344 4OGQ 2WD 13.5135
345 3QP6 HL6 13.9896
346 1DZT ATY 14.2077
347 5LY2 OGA 14.2857
348 4XIZ LPP 14.2857
349 3O2K DST 14.5015
350 4H2V AMP 14.5455
351 3RET PYR 14.8515
352 3RET SAL 14.8515
353 3FAL REA 14.876
354 1I06 TZL 15
355 1B4N GUA 15.0259
356 6A5Y 9CR 15.126
357 5C9J DAO 15.1515
358 5WL1 D3D 15.1515
359 2A19 ANP 15.4286
360 4MNS 2AX 15.7233
361 5VGS 9A4 16.0622
362 5VGS 9A7 16.0622
363 3RGA LSB 16.0622
364 2OCI TYC 16.0622
365 3QP8 HL0 16.3043
366 5I8F ML1 16.3636
367 4WH9 3M8 16.3934
368 3A76 SPD 16.4773
369 5IXG OTP 16.568
370 6CS9 PIO 17.0732
371 5EPQ OLA 17.0732
372 2VDY HCY 17.0984
373 5KEW 6SB 17.3611
374 3QP4 HL0 17.5824
375 1WMA AB3 18.1347
376 3GC0 AMP 18.1347
377 4MA6 28E 18.4713
378 3QUZ QUV 18.6528
379 4RYV ZEA 18.7097
380 3E85 BSU 18.9873
381 2OZ5 7XY 19.171
382 1NKI PPF 19.2593
383 2CB8 MYA 19.5402
384 5Z84 CHD 19.5652
385 5ZCO CHD 19.5652
386 5W97 CHD 19.5652
387 2UW1 GVM 20.7254
388 1W6O LAT 21.6418
389 1W6P NDG GAL 21.6418
390 4REI 3MV 21.8543
391 4PSB GA3 22.5806
392 5FU3 BGC BGC BGC 23.5849
393 1VRP ADP 23.8342
394 4B1M FRU FRU 24.3243
395 1ECM TSA 25.6881
396 2BHW NEX 25.8621
397 3N7S 3N7 26.9565
398 2Y69 CHD 27.1429
399 4B1L FRU 27.2727
400 4QXB OGA 29.4118
401 6D1U MAL 30
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