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Receptor
PDB id Resolution Class Description Source Keywords
3OJI 1.84 Å NON-ENZYME: SIGNAL_HORMONE X-RAY CRYSTAL STRUCTURE OF THE PY13 -PYRABACTIN COMPLEX ARABIDOPSIS THALIANA ABSCISIC ACID RECEPTOR CRYSTAL PP2C PYL3 PYRABACTIN HORRECEPTOR
Ref.: COMPLEX STRUCTURES OF THE ABSCISIC ACID RECEPTOR PY REVEAL A UNIQUE REGULATORY MECHANISM STRUCTURE V. 20 780 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PYV A:210;
B:210;
Valid;
Valid;
none;
none;
submit data
377.256 C16 H13 Br N2 O2 S c1ccc...
SO4 B:1;
B:2;
Invalid;
Invalid;
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
3OJI 1.84 Å NON-ENZYME: SIGNAL_HORMONE X-RAY CRYSTAL STRUCTURE OF THE PY13 -PYRABACTIN COMPLEX ARABIDOPSIS THALIANA ABSCISIC ACID RECEPTOR CRYSTAL PP2C PYL3 PYRABACTIN HORRECEPTOR
Ref.: COMPLEX STRUCTURES OF THE ABSCISIC ACID RECEPTOR PY REVEAL A UNIQUE REGULATORY MECHANISM STRUCTURE V. 20 780 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 4DSC - A8S C15 H20 O4 CC1=CC(=O)....
2 3OJI - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 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 4DSC - A8S C15 H20 O4 CC1=CC(=O)....
11 3OJI - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
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: PYV; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PYV 1 1
2 P2M 0.553846 0.927273
3 8K0 0.507246 0.705882
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OJI; Ligand: PYV; Similar sites found with APoc: 256
This union binding pocket(no: 1) in the query (biounit: 3oji.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2VWA PTY None
2 3S0E EOL None
3 1ZGA HMK None
4 5KK4 44E None
5 3VY6 BGC BGC None
6 4WG0 CHD None
7 4M8X KGQ None
8 4Q5M ROC None
9 1ERB ETR None
10 2OG7 SIN 1.0582
11 1SBR VIB 1.0582
12 1HG4 LPP 1.07527
13 3M3E GAL A2G NPO 1.24224
14 4EE7 PIS 1.5873
15 2A1L PCW 1.5873
16 5E58 CPZ 1.5873
17 4WGF HX2 1.5873
18 1UDY FAD 1.5873
19 3CMJ SRT 2.1164
20 6H8S FSZ 2.1164
21 5LE1 6UW 2.1164
22 2I74 MAN MAN MAN MAN 2.1164
23 4OIV XX9 2.1164
24 1MID LAP 2.1978
25 2OVD DAO 2.1978
26 2YLD CMO 2.3622
27 2BHW NEX 2.6455
28 4H2W AMP 2.6455
29 5X3R 7Y3 2.6455
30 6F6D AKG 2.6455
31 4H2X G5A 2.6455
32 4H2W 5GP 2.6455
33 4CCK OGA 2.6455
34 6BR8 6OU 2.6455
35 6GN6 MAL 2.6455
36 4BT5 23B 2.6455
37 4Z3E GAL NGA GLA BGC GAL 2.6455
38 1N8V BDD 2.67857
39 5GLT BGC GAL NAG GAL 2.8169
40 3A76 SPD 2.84091
41 2YIP YIO 2.89855
42 4B1L FRU 3.0303
43 3WV6 GAL BGC 3.1746
44 3WV6 GAL GLC 3.1746
45 2EV9 SKM 3.1746
46 4H69 10Y 3.1746
47 5OES ADP 3.1746
48 5AAV GW5 3.1746
49 3UA1 08Y 3.1746
50 2YAB AMP 3.1746
51 4KBA 1QM 3.1746
52 3BZ3 YAM 3.1746
53 2RIO ADP 3.1746
54 5BSR AMP 3.1746
55 1J78 OLA 3.1746
56 3CY2 MB9 3.1746
57 5XVG 8FX 3.1746
58 2VK2 GZL 3.1746
59 3P9T TCL 3.1746
60 4O4Z N2O 3.24675
61 2XI7 XI7 3.26087
62 1Q3A NGH 3.63636
63 2ET1 GLV 3.7037
64 3NJQ NJQ 3.7037
65 5W7B MYR 3.7037
66 4FE2 ASP 3.7037
67 2VN9 GVD 3.7037
68 4TWL ASC 3.7037
69 2V7O DRN 3.7037
70 4DJA DLZ 3.7037
71 4DJA FAD 3.7037
72 1S5O 152 3.7037
73 3O03 GCO 3.7037
74 6FOF LAT 3.7037
75 2OWZ CIT 3.7037
76 2ZO9 MLI 3.7037
77 1DKF OLA 3.7037
78 2D6M LBT 3.77358
79 2B4B B33 4.09357
80 1R6N 434 4.2328
81 2QE4 JJ3 4.2328
82 2E3N 6CM 4.2328
83 1I82 BGC BGC 4.2328
84 3AQT RCO 4.2328
85 4FAI PBD 4.2328
86 4H6B 10Y 4.2328
87 5EOB 5QQ 4.2328
88 3T7V MD0 4.2328
89 5VZ0 2BA 4.2328
90 3UUA 0CZ 4.2328
91 5HCY 60D 4.2328
92 3DAK ANP 4.2328
93 4U0S ADP 4.2328
94 6D50 GCB 4.2328
95 3UUD EST 4.2328
96 1Y75 NAG 4.23729
97 5VGS 9A7 4.4586
98 5VGS 9A4 4.4586
99 3RV5 DXC 4.49438
100 2YMZ LAT 4.61538
101 3KP6 SAL 4.63576
102 5TVM PUT 4.70588
103 3X01 AMP 4.7619
104 3U1T MLI 4.7619
105 5U97 PIT 4.7619
106 3RE4 TO1 4.7619
107 4X3R 686 4.7619
108 2QA8 GEN 4.7619
109 1ZTH ADP 4.7619
110 5NW7 9C2 4.7619
111 5NFB 8VT 5.11364
112 5UGW GSH 5.14286
113 3LXK MI1 5.19878
114 6C1S EFV 5.29101
115 4OHU NAD 5.29101
116 4OHU 2TK 5.29101
117 3RWP ABQ 5.29101
118 4N2R AHR 5.29101
119 5OKG BG6 5.29101
120 2HFK E4H 5.29101
121 1ZED PNP 5.29101
122 5LVP ATP 5.29101
123 4N2R FUB 5.29101
124 2UXI G50 5.29101
125 4WVW SLT 5.55556
126 4UMJ BFQ 5.74324
127 4MRP GSH 5.82011
128 4L77 CNL 5.82011
129 2O07 MTA 5.82011
130 2O07 SPD 5.82011
131 1C1L GAL BGC 5.83942
132 6D6L FY4 5.88235
133 1IS3 LAT 5.92593
134 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 6.06061
135 2QEH SRO 6.2069
136 3TL1 JRO 6.28931
137 6CB2 OLC 6.34921
138 4IA6 EIC 6.34921
139 1EWF PC1 6.34921
140 4D1J DGJ 6.34921
141 1Z03 OCH 6.34921
142 3GC0 AMP 6.34921
143 2BWN SIN 6.34921
144 2OZ5 7XY 6.34921
145 6CGN DA 6.34921
146 4D52 GXL 6.34921
147 3BRN SRO 6.36943
148 3V78 ET 6.73077
149 3SAO DBH 6.875
150 3SAO NKN 6.875
151 3O01 DXC 6.87831
152 1NVM OXL 6.87831
153 4H9T HL4 6.87831
154 1YFS ALA 6.87831
155 4MIB 28M 6.87831
156 4BCM T7Z 6.87831
157 2BPM 529 6.87831
158 4PBG BGP 6.87831
159 3PTG 932 6.87831
160 3KO0 TFP 6.93069
161 1WHT BZS 7.18954
162 1OYJ GSH 7.35931
163 3CV2 OXL 7.40741
164 3ZO7 K6H 7.44681
165 1I06 TZL 7.77778
166 1ELI PYC 7.93651
167 5FQK 6NT 7.93651
168 5MEX SZZ 7.93651
169 5AMH EF2 8
170 3WUC GLC GAL 8.0292
171 5NNT DPV 8.10811
172 2GBB CIT 8.33333
173 2BCG GER 8.46561
174 5T96 79J 8.46561
175 2I0G I0G 8.46561
176 6BYM HC3 8.46561
177 2UW1 GVM 8.46561
178 3EUF BAU 8.46561
179 4MOP 2H5 8.46561
180 1JGS SAL 8.69565
181 4MNS 2AX 8.80503
182 5Z3I ADE 8.99471
183 4V3I ASP LEU THR ARG PRO 8.99471
184 2WQN ADP 8.99471
185 5OSW DIU 8.99471
186 1PX8 XYP 8.99471
187 3SE5 ANP 9.14634
188 1SGJ OAA 9.52381
189 1GYM MYG 9.52381
190 4OGQ 7PH 9.52381
191 4OGQ 2WD 9.52381
192 2ZCQ B65 9.52381
193 4NM5 ADP 10.0529
194 5EK3 5PK 10.0529
195 1KYZ FER 10.0529
196 3F7Z 34O 10.0529
197 3D78 NBB 10.084
198 1HBK COA 10.1124
199 5N26 CPT 10.4396
200 5HCA BGC 10.582
201 3A70 NPO 10.582
202 2WEL K88 10.6667
203 6D61 4AA 10.7692
204 4H2V AMP 10.9091
205 1Y7P RIP 11.1111
206 3C3D FO1 11.1111
207 2BW7 APC 11.1111
208 3NV3 GAL NAG MAN 11.5942
209 1ZHX HC3 11.6402
210 4RQL SNE 11.6402
211 6F3G CJN 11.6402
212 3ZXE PGZ 12.0301
213 1T27 PCW 12.1693
214 4AK7 47N 12.1693
215 2XN3 ID8 12.5
216 5CKS GAL 12.6984
217 1MDC PLM 12.8788
218 5YWX GSH 13.2275
219 5YWX 93C 13.2275
220 2HFP NSI 13.2275
221 3B99 U51 13.7566
222 5OCM 9RH 13.7566
223 3QP4 HL0 14.2857
224 2VFT SOR 14.2857
225 3VV1 GAL FUC 15
226 3QP8 HL0 15.2174
227 4K55 H6P 15.3226
228 2X05 X05 15.3439
229 2IOY RIP 15.3439
230 6GMN F4E 15.4639
231 2IDO TMP 15.6627
232 4WOE ADP 16.4021
233 5W97 CHD 16.5138
234 5Z84 CHD 16.5138
235 5ZCO CHD 16.5138
236 4NG2 OHN 16.8142
237 4L9Z OXL 16.9312
238 2PZI AXX 16.9312
239 3KU0 ADE 16.9312
240 5M36 9SZ 17.9894
241 5O5Y GLC 17.9894
242 4DOL PLM 17.9894
243 4MA6 28E 18.4713
244 3V1S 0LH 19.0476
245 6A0S NDP 20.1058
246 4QDC ASD 20.1058
247 3HMO STU 21.164
248 2VQ5 HBA 21.164
249 3ZRM ZRM 21.875
250 4REI 3MV 22.5166
251 1NU4 MLA 22.6804
252 2Y69 CHD 22.8571
253 1ECM TSA 24.7706
254 2CHT TSA 25.9843
255 4PSB GA3 30.3226
256 4RJD TFP 31.8182
Pocket No.: 2; Query (leader) PDB : 3OJI; Ligand: PYV; Similar sites found with APoc: 93
This union binding pocket(no: 2) in the query (biounit: 3oji.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2QES ADE None
2 2CM4 RCL None
3 2JAP J01 None
4 1A78 TDG None
5 5Z46 GST 1.0582
6 4CNO 9PY 1.0582
7 5ICK FEZ 1.0582
8 3IPQ 965 1.0582
9 5I0U DCY 1.5873
10 5OF1 SAL 1.5873
11 1UDY CS8 1.5873
12 5XJD 87L 1.5873
13 4GN8 ASO 2.1164
14 5A1S FLC 2.1164
15 1MFI FHC 2.63158
16 1U0A BGC BGC BGC BGC 2.6455
17 5J75 6GQ 2.6455
18 3MF2 AMP 2.6455
19 2VJ8 HA2 2.6455
20 4B1M FRU FRU 2.7027
21 1YQC GLV 2.94118
22 3R9V DXC 3.1746
23 2E2R 2OH 3.1746
24 4RP9 ASC 3.1746
25 5W4W 9WG 3.1746
26 2CIX CEJ 3.1746
27 1GQG DCD 3.1746
28 5HA0 LTD 3.20513
29 1C9K 5GP 3.33333
30 1Z6K OAA 3.7037
31 3TTY GLA 3.7037
32 6F5W KG1 3.7037
33 6CGZ HL6 3.7037
34 3RET PYR 3.9604
35 3RET SAL 3.9604
36 3G08 FEE 4.0404
37 4ZW3 4S9 4.2328
38 4H6B 10X 4.2328
39 5INJ 6C7 4.2328
40 4ONA UW1 4.2328
41 2BO4 FLC 4.7619
42 1HSR BHO 4.7619
43 5HCV 60R 4.7619
44 6BVK EAV 4.79042
45 5ZMY TAR 5.29101
46 4MLM TLA 5.29101
47 3CHT 4NB 5.29101
48 1VHZ APR 5.29101
49 4OKZ 3E9 5.29101
50 4YZ5 SLT 5.82011
51 5IWQ PLP 6.34921
52 3ZGJ RMN 6.34921
53 1RV0 NDG 6.34921
54 4ZSI GLP 6.43275
55 1ONI BEZ 6.52174
56 1KTG AMP 6.52174
57 1Y9Q MED 6.87831
58 5AHS COA 6.87831
59 2E9L OLA 6.87831
60 2JC9 ADN 7.40741
61 3HYW DCQ 7.40741
62 3JU6 ARG 7.93651
63 3WCA FPS 7.93651
64 1RM0 NAI 7.93651
65 2DHC DCE 8.46561
66 3I51 45C 8.46561
67 5OLK DTP 8.46561
68 5C9J DAO 8.99471
69 4X8D AVI 8.99471
70 3MA0 XYP 8.99471
71 1U6R IOM 8.99471
72 5M67 ADE 9.52381
73 5M67 NAD 9.52381
74 6F3M ADN 9.52381
75 2ALG DAO 9.78261
76 1O9U ADZ 10.0529
77 5YW5 ADE 10.0559
78 2BW7 ECS 11.1111
79 4C2W ANP 11.6402
80 6F30 UD1 11.6402
81 5HCF BGC 12.1693
82 4RF7 ARG 12.6984
83 5VX5 FUC GAL NAG GAL BGC 14.8148
84 3O5N BR0 15.1786
85 1OW4 2AN 15.5039
86 2ZI8 SDT 15.873
87 1LOP SIN ALA PRO ALA NIT 16.4634
88 5KEW 6SB 17.0213
89 5M37 9SZ 17.9894
90 3E85 BSU 18.9873
91 4YZC STU 19.5767
92 4QCK ASD 21.6931
93 3HQR OGA 29.4118
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