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Receptor
PDB id Resolution Class Description Source Keywords
3KDJ 1.88 Å EC: 3.1.3.16 COMPLEX STRUCTURE OF (+)-ABA-BOUND PYL1 AND ABI1 ARABIDOPSIS THALIANA ABA PYL1 ABI1 ABSCISIC ACID SIGNALING PATHWAY CELL MEMBRHYDROLASE MAGNESIUM MANGANESE METAL-BINDING NUCLEUS PRPHOSPHATASE HYDROLASE-HORMONE RECEPTOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE MECHANISM OF ABSCISIC SIGNALING BY PYL PROTEINS NAT.STRUCT.MOL.BIOL. V. 16 1230 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A8S A:222;
Valid;
none;
submit data
264.317 C15 H20 O4 CC1=C...
MN B:435;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KDJ 1.88 Å EC: 3.1.3.16 COMPLEX STRUCTURE OF (+)-ABA-BOUND PYL1 AND ABI1 ARABIDOPSIS THALIANA ABA PYL1 ABI1 ABSCISIC ACID SIGNALING PATHWAY CELL MEMBRHYDROLASE MAGNESIUM MANGANESE METAL-BINDING NUCLEUS PRPHOSPHATASE HYDROLASE-HORMONE RECEPTOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE MECHANISM OF ABSCISIC SIGNALING BY PYL PROTEINS NAT.STRUCT.MOL.BIOL. V. 16 1230 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3KDJ - A8S C15 H20 O4 CC1=CC(=O)....
2 3JRQ - A8S C15 H20 O4 CC1=CC(=O)....
3 3NMN - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3QN1 - A8S C15 H20 O4 CC1=CC(=O)....
2 3ZVU Kd = 97 uM A8S C15 H20 O4 CC1=CC(=O)....
3 4WVO ic50 = 32 nM 3UZ C23 H22 Cl N O4 COc1cc(ccc....
4 5MN0 - A8S C15 H20 O4 CC1=CC(=O)....
5 3KDJ - A8S C15 H20 O4 CC1=CC(=O)....
6 3JRQ - A8S C15 H20 O4 CC1=CC(=O)....
7 3NMN - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
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: A8S; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 A8S 1 1
2 6AS 0.434211 0.725
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KDJ; Ligand: A8S; Similar sites found with APoc: 313
This union binding pocket(no: 1) in the query (biounit: 3kdj.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4RJD TFP None
2 5HCV 60R 2.33463
3 4XIZ LPP 2.35294
4 2A3I C0R 2.37154
5 4RP9 ASC 2.47525
6 4I3G BGC 2.47525
7 1YYE 196 2.47525
8 4YKI GLY 2.73438
9 2X05 X05 2.8481
10 2YIP YIO 2.89855
11 3MPB FRU 2.9703
12 3RE4 TO1 2.9703
13 1U6R IOM 2.9703
14 5UC1 486 2.9703
15 4LOC OXM 2.9703
16 6F9G PUT 3.16456
17 4YZC STU 3.16456
18 1R6N 434 3.31754
19 5X3R 7Y3 3.46535
20 1T3D CYS 3.46535
21 4Y0X ADP 3.48101
22 6BR8 6OU 3.57143
23 1HG4 LPP 3.58423
24 4H69 10Y 3.60825
25 1NKI PPF 3.7037
26 3TDC 0EU 3.79747
27 2XXP DSL 3.79747
28 4UBS DIF 3.81679
29 5HA0 LTD 3.84615
30 5N26 CPT 3.84615
31 2E3N 6CM 3.92157
32 1ZDU P3A 3.9604
33 3WCA FPS 3.9604
34 3K4Z CBI 3.9604
35 1YUC EPH 3.9604
36 6BYM HC3 3.9604
37 2PZI AXX 3.9604
38 3CH6 NAP 3.9604
39 3CH6 311 3.9604
40 4WUP 3UF 3.9604
41 5F5N 5VD 3.9604
42 2R2N KYN 3.9604
43 3DAK ANP 3.9604
44 5NTW 98N 3.9604
45 5TFZ 7BC 4
46 4RPM HXC 4.18719
47 5YSQ INS 4.1958
48 1I82 BGC BGC 4.2328
49 5AVF TAU 4.28016
50 1DTL BEP 4.34783
51 5IXK 6EW 4.38596
52 1K12 FUC 4.43038
53 2I0G I0G 4.45545
54 5FQK 6NT 4.45545
55 4J26 EST 4.45545
56 2UW1 GVM 4.45545
57 5TA6 79D 4.45545
58 2YJD YJD 4.45545
59 2WL9 MBD 4.45545
60 4C2W ANP 4.45545
61 1XMY ROL 4.45545
62 4TQ3 GPP 4.45545
63 3VOT ADP 4.45545
64 1A78 TDG 4.47761
65 6D61 4AA 4.61538
66 1WMA AB3 4.71014
67 5KAU RHQ 4.84848
68 2E56 MYR 4.86111
69 3AQT RCO 4.89796
70 5L7G 6QE 4.91803
71 4MA6 28E 4.9505
72 2A1L PCW 4.9505
73 2IOY RIP 4.9505
74 5NW7 9C2 4.9505
75 6AYH C3G 4.9505
76 3UA1 08Y 4.9505
77 4FXQ G9L 4.9505
78 3GM5 CIT 5.03145
79 4JZX 476 5.06329
80 1GEG GLC 5.07812
81 1C1L GAL BGC 5.10949
82 1NVM OXL 5.12821
83 3WUD GLC GAL 5.14706
84 5T7I LAT NAG GAL 5.16129
85 1IS3 LAT 5.18518
86 4JHG ZEA 5.35714
87 4WGF HX2 5.36585
88 5LY2 OGA 5.37975
89 5FWE OGA 5.37975
90 2P5B OGA 5.37975
91 2YMZ LAT 5.38462
92 5UWA 8ND 5.41872
93 3NV3 GAL NAG MAN 5.44554
94 3WV6 GAL GLC 5.44554
95 4YMJ 4EJ 5.44554
96 2EV9 SKM 5.44554
97 5NBP BGC BGC BGC 5.44554
98 1Z03 OCH 5.44554
99 4H9T HL4 5.44554
100 6B9T 2HE 5.44554
101 4DO1 ANN 5.44554
102 5L8N 6RQ 5.46875
103 1I06 TZL 5.55556
104 4WVW SLT 5.55556
105 5MEX SZZ 5.59006
106 5Y02 MXN 5.60748
107 3V49 PK0 5.6391
108 2D6M LBT 5.66038
109 5FS0 5JC 5.6872
110 5OSW DIU 5.6962
111 2E40 LGC 5.6962
112 5W7D PX8 5.6962
113 5W7D MYR 5.6962
114 2HZQ STR 5.74713
115 2B4B B33 5.84795
116 2AX9 BHM 5.85938
117 1Y75 NAG 5.9322
118 3B99 U51 5.94059
119 1DKF OLA 5.94059
120 2OZ5 7XY 5.94059
121 3KO0 TFP 5.94059
122 2V7O DRN 5.94059
123 4IV9 TSR 5.94059
124 3G58 988 5.94059
125 5INJ 6C7 6.01266
126 4X8D AVI 6.01266
127 2QL9 CIT 6.18557
128 2UXI G50 6.19048
129 4Q0A 4OA 6.29139
130 3R4Z GLA 6.32911
131 2VDY HCY 6.32911
132 1RM0 D6P 6.43564
133 4S1B 2BA 6.43564
134 2VN9 GVD 6.43564
135 1OYJ GSH 6.43564
136 2DW7 SRT 6.43564
137 6GSG RCO 6.43564
138 1OBB MAL 6.43564
139 3WUC GLC GAL 6.56934
140 5CHR 4NC 6.56934
141 3QP4 HL0 6.59341
142 4F06 PHB 6.64557
143 1QV1 CZH 6.66667
144 1SLT NDG GAL 6.71642
145 5BTX CMP 6.84932
146 1QY1 PRZ 6.89655
147 6A0S NDP 6.93069
148 5C1M OLC 6.93069
149 3NJ4 AFX 6.93069
150 5M36 9SZ 6.93069
151 3GL0 HXX 6.93069
152 4DOL PLM 6.93069
153 5M37 9SZ 6.93069
154 4BPZ GLC BGC BGC 6.93069
155 1J78 OLA 6.93069
156 4XH0 ADP 6.93069
157 6FK3 PPI 6.93069
158 3GC0 AMP 6.96203
159 6AYI C3G 7.03518
160 2QM9 TDZ 7.09677
161 3O01 DXC 7.14286
162 2OVD DAO 7.14286
163 2ZCQ B65 7.16724
164 1ONI BEZ 7.24638
165 6C1S EFV 7.27848
166 5AZC PGT 7.33333
167 3GUZ PAF 7.38636
168 6AC9 ANP 7.42574
169 6CGN DA 7.42574
170 3WHB DCC 7.42574
171 1ZB6 GST 7.49186
172 1Z6K OAA 7.50853
173 2D5Z L35 7.53425
174 1OGX EQU 7.63359
175 2GBB CIT 7.69231
176 4O4Z N2O 7.79221
177 4LH7 1X8 7.91139
178 2VOT NHV 7.91139
179 1T27 PCW 7.92079
180 1K3A ACP 7.92079
181 6AP8 BNY 7.92079
182 5X5M 7YU 7.92079
183 5HYR EST 7.92079
184 5WGQ EST 7.92079
185 3NW7 LGV 7.92079
186 4CNO 9PY 7.93651
187 5I0U DCY 8
188 5LX9 OLB 8.09859
189 3BPX SAL 8.10811
190 6FOF LAT 8.16327
191 5BVS EIC 8.33333
192 1M2Z BOG 8.41584
193 6CB2 OLC 8.41584
194 5EY0 GTP 8.41584
195 6F6D AKG 8.41584
196 3X27 TRP 8.41584
197 4OIV XX9 8.41584
198 4B5W PYR 8.41584
199 4U0S ADP 8.41584
200 5Z46 8XL 8.41584
201 1M2Z DEX 8.41584
202 2X5W K2B 8.41584
203 4ORR PE3 8.42105
204 3X01 AMP 8.5443
205 3G5N PB2 8.5443
206 1JGS SAL 8.69565
207 5XNA SHV 8.69565
208 3VV1 GAL FUC 8.75
209 1ZED PNP 8.91089
210 3CY2 MB9 8.91089
211 2R40 EPH 8.91089
212 6BVK EAV 8.91089
213 6BVM EBV 8.91089
214 5EO8 TFU 9.00322
215 5NFB 8VT 9.09091
216 3S0E EOL 9.2437
217 3SAO NKN 9.375
218 5UGW GSH 9.40594
219 3SRV S19 9.40594
220 2Q4X HMH 9.40594
221 2Y3S TIR 9.40594
222 3E85 BSU 9.49367
223 3B00 16A 9.55882
224 4TWL ASC 9.7561
225 5U97 PIT 9.81013
226 1MID LAP 9.89011
227 3V66 D3A 9.90099
228 1SR7 MOF 9.90099
229 4OAR 2S0 9.90099
230 1YKD CMP 9.90099
231 5DXG EST 9.96169
232 5DX3 EST 9.96169
233 2QZO KN1 10.0775
234 3D78 NBB 10.084
235 5LPZ ADP 10.1266
236 4MG9 27K 10.1961
237 4MGA 27L 10.1961
238 4MGB XDH 10.1961
239 4MGD 27N 10.1961
240 5AAV GW5 10.3175
241 2BJ4 OHT 10.3175
242 4TV1 36M 10.3586
243 3UUA 0CZ 10.3586
244 1ZGA HMK 10.396
245 1Y0G 8PP 10.4712
246 2QE4 JJ3 10.4839
247 3P9T TCL 10.5023
248 1N8V BDD 10.7143
249 2VWA PTY 10.8911
250 5TVM PUT 10.8911
251 6CI9 F3V 10.8911
252 3HAV ATP 11.0368
253 2BCG GER 11.3861
254 4LSJ LSJ 11.3861
255 5I8F ML1 12.1212
256 2AIB ERG 12.2449
257 5W3Y IHP 12.3762
258 5W3X IHP 12.3762
259 4MNS 2AX 12.5786
260 5M8T 0TR 12.6582
261 5W7B MYR 12.766
262 5H9Q TD2 12.9032
263 4RYV ZEA 12.9032
264 1ZHX HC3 13.3663
265 4BCM T7Z 13.3663
266 5AHS COA 13.3663
267 5CSD ACD 13.8365
268 3CMJ SRT 13.8614
269 4S00 AKR 13.8614
270 5KEW 6SB 13.8889
271 3I8T LBT 14.0244
272 2VFK AMP 14.1463
273 4QDF 30Q 14.3564
274 4E2J MOF 14.3564
275 3GN8 DEX 14.3564
276 4QDC ASD 14.3564
277 5OO5 UUA 14.5161
278 1B4N GUA 14.8734
279 3ZXE PGZ 15.0376
280 5UMW RBF 15.2318
281 4OGQ 7PH 15.8416
282 2E2R 2OH 15.8416
283 4OGQ 2WD 15.8416
284 5UN9 NHT 16.1392
285 5VGS 9A4 16.3366
286 5VGS 9A7 16.3366
287 1NU4 MLA 16.4948
288 4N14 WR7 17.3267
289 3TL1 JRO 18.239
290 6H8S FSZ 18.8119
291 1GT4 UNA 18.8679
292 2IDO TMP 19.2771
293 4OMJ 2TX 19.3069
294 1HBK COA 20.2247
295 2Y69 CHD 20.6349
296 4PSB GA3 20.7921
297 3G08 FEE 21.2121
298 3QUZ QUV 21.2121
299 4B1M FRU FRU 21.6216
300 3N7S 3N7 21.875
301 4E93 GUI 22.2772
302 5TVI MYR 22.8261
303 5N8V KZZ 23.1884
304 5Z84 CHD 23.2143
305 5ZCO CHD 23.2143
306 5W97 CHD 23.2143
307 4V1T ADP 23.4375
308 4B1L FRU 23.6364
309 4LS3 HIS 23.7342
310 4P6X HCY 23.7624
311 2P7Q GG6 24.0602
312 4REI 3MV 26.4901
313 5NNT DPV 27.027
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