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Receptor
PDB id Resolution Class Description Source Keywords
4DS8 2.21 Å EC: 3.1.3.16 COMPLEX STRUCTURE OF ABSCISIC ACID RECEPTOR PYL3-(+)-ABA-HAB PRESENCE OF MN2+ ARABIDOPSIS THALIANA ABSCISIC ACID RECEPTOR PP2C ABA PYL3 HORMONE RECEPTOR-HYCOMPLEX
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
A8S A:301;
Valid;
none;
submit data
264.317 C15 H20 O4 CC1=C...
GOL A:302;
B:602;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MN B:601;
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
4DS8 2.21 Å EC: 3.1.3.16 COMPLEX STRUCTURE OF ABSCISIC ACID RECEPTOR PYL3-(+)-ABA-HAB PRESENCE OF MN2+ ARABIDOPSIS THALIANA ABSCISIC ACID RECEPTOR PP2C ABA PYL3 HORMONE RECEPTOR-HYCOMPLEX
Ref.: COMPLEX STRUCTURES OF THE ABSCISIC ACID RECEPTOR PY REVEAL A UNIQUE REGULATORY MECHANISM STRUCTURE V. 20 780 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4DS8 - 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: 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 : 4DS8; Ligand: A8S; Similar sites found with APoc: 200
This union binding pocket(no: 1) in the query (biounit: 4ds8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2VWA PTY None
2 3G5D 1N1 1.74825
3 1SR7 MOF 1.9305
4 4WGF HX2 1.95122
5 4OAR 2S0 2.32558
6 6H8S FSZ 2.32558
7 1UDY FAD 2.33236
8 1UDY CS8 2.33236
9 1ZGA HMK 2.33236
10 5NI5 8YB 2.43056
11 5X3R 7Y3 2.43902
12 6ESN BWE 2.62172
13 5NTW 98N 2.72374
14 3CH6 NAP 2.7972
15 3CH6 311 2.7972
16 1M13 HYF 2.8481
17 1HG4 LPP 2.86738
18 3UA1 08Y 2.87081
19 4UDB CV7 2.87081
20 5NTP 98E 2.94118
21 2QES ADE 3.06513
22 5IXK 6EW 3.07018
23 4OIV XX9 3.09735
24 1SGJ OAA 3.16901
25 2A1L PCW 3.33333
26 1FDJ G3P 3.34928
27 5A8E XTK 3.49854
28 1N8V BDD 3.57143
29 1J78 OLA 3.79009
30 5AZC PGT 3.82775
31 4E2J MOF 3.82775
32 2E3N 6CM 3.82775
33 4K10 NI9 3.82775
34 4O4Z N2O 3.8961
35 4TQ3 GPP 3.9604
36 3P9T TCL 4.10959
37 5L7G 6QE 4.2623
38 5MWY YNU 4.2623
39 2A3I C0R 4.30622
40 5HCV 60R 4.30622
41 5W7D MYR 4.30622
42 3X01 AMP 4.3257
43 4NTO 1PW 4.34783
44 5U97 PIT 4.37318
45 5UC1 486 4.5045
46 3KP6 SAL 4.63576
47 3BPX SAL 4.72973
48 6BR8 6OU 4.7619
49 5K7H IVC 4.7619
50 1WMA AB3 4.78469
51 6C1S EFV 4.78469
52 5CAD PCA 4.78469
53 3Q8G PEE 4.78469
54 1ZED PNP 4.78469
55 3LE7 ADE 4.98084
56 3V66 D3A 5
57 5AAV GW5 5.26316
58 2Q1H AS4 5.26316
59 3G5N PB2 5.26316
60 4MRP GSH 5.26316
61 2RHW C0E 5.26316
62 4EWH T77 5.26316
63 2AMV BIN 5.26316
64 5CQG 55C 5.26316
65 5FLJ QUE 5.37634
66 5N7O 69Y 5.42986
67 1YOK P6L 5.46875
68 5XJ7 87O 5.47264
69 1YUC EPH 5.4902
70 4L77 CNL 5.53936
71 3R4Z GLA 5.53936
72 2QE4 JJ3 5.64516
73 1ZDU P3A 5.71429
74 3AQT RCO 5.71429
75 2E2R 2OH 5.7377
76 6CB2 OLC 5.74163
77 6CGN DA 5.74163
78 1Z03 OCH 5.74163
79 4UMJ BFQ 5.74324
80 5DXG EST 5.74713
81 5WGQ EST 5.74713
82 5HYR EST 5.81395
83 4GBD MCF 5.8309
84 5EY0 GTP 5.83942
85 4MGB XDH 5.88235
86 3S0E EOL 5.88235
87 4TV1 36M 5.9761
88 3UUA 0CZ 5.9761
89 3TDC 0EU 6.12245
90 1R6N 434 6.16114
91 5WIU AQD 6.16114
92 3O01 DXC 6.2201
93 4QJR PIZ 6.2201
94 4IA6 EIC 6.2201
95 1YP0 PEF 6.2201
96 1YMT DR9 6.2201
97 1ZDT PEF 6.2201
98 4CA5 3EF 6.2201
99 5UGW GSH 6.28571
100 3TL1 JRO 6.28931
101 5C1M OLC 6.69856
102 5OSW DIU 6.69856
103 6FK3 PPI 6.69856
104 5LE1 6UW 6.76692
105 3GN8 DEX 6.82731
106 5UFS 1TA 6.85484
107 3SAO NKN 6.875
108 2HZQ STR 6.89655
109 3KO0 TFP 6.93069
110 6AYI C3G 7.03518
111 5W7B MYR 7.0922
112 1NHZ 486 7.14286
113 5G5W R8C 7.14286
114 2BJ4 OHT 7.14286
115 3WCA FPS 7.17703
116 5MEX SZZ 7.17703
117 2OBD 2OB 7.17703
118 2OBD PCW 7.17703
119 1RM0 D6P 7.17703
120 2I0G I0G 7.6555
121 2YJD YJD 7.6555
122 2BCG GER 7.6555
123 5EK3 5PK 7.6555
124 1U3R 338 7.6555
125 1MID LAP 7.69231
126 3WHB DCC 7.73196
127 3T50 FMN 7.8125
128 2UW1 GVM 7.98817
129 3QLM PLM 8.06452
130 5NNT DPV 8.10811
131 1OYJ GSH 8.13397
132 5Z3I ADE 8.13397
133 4GU5 FAD 8.13397
134 1TMX HGX 8.13397
135 2R40 EPH 8.27068
136 2E56 MYR 8.33333
137 2GBB CIT 8.33333
138 4DJA DLZ 8.45481
139 4DJA FAD 8.45481
140 3DR4 G4M 8.45481
141 2D5Z L35 8.51064
142 2VPN 4CS 8.5443
143 2ZCQ B65 8.61244
144 1DKF OLA 8.61244
145 1SBR VIB 9
146 2XFH CL6 9.09091
147 1RL4 BL5 9.57447
148 5LX9 OLB 9.85915
149 5OKL PAM 9.91254
150 2XXP DSL 10.0478
151 2BW7 ECS 10.0478
152 2BW7 APC 10.0478
153 3D78 NBB 10.084
154 4MLN ODV 10.2041
155 5G3N X28 10.2362
156 6AYH C3G 11.0048
157 4XT8 TMQ 11.0048
158 3TMK T5A 11.1111
159 5W3Y IHP 11.4833
160 3STD MQ0 11.4833
161 2YIC TPP 11.6618
162 5LWY OLB 11.7647
163 1T27 PCW 11.9617
164 2AX9 BHM 11.9617
165 3V49 PK0 11.9617
166 1M2Z DEX 12.4514
167 4ORR PE3 12.6316
168 3KU0 ADE 12.749
169 4Y9J UCC 12.828
170 3QUZ QUV 13.1313
171 3QP4 HL0 13.1868
172 1NNU TCT 13.3333
173 4OGQ 7PH 13.5135
174 4OGQ 2WD 13.5135
175 4ZW3 4S9 13.9942
176 4LSJ LSJ 14.3411
177 4P6X HCY 14.5098
178 3FAL REA 14.876
179 5C9J DAO 15.1515
180 3QP8 HL0 15.2174
181 2IDO TMP 15.6627
182 1HBK COA 15.7303
183 5M36 9SZ 16.2679
184 5Z84 CHD 16.5138
185 5ZCO CHD 16.5138
186 5W97 CHD 16.5138
187 6CS9 PIO 17.0732
188 5KAU RHQ 18.1818
189 4QDC ASD 18.1818
190 5Z1N PEF 18.4524
191 3E85 BSU 18.9873
192 3E8T UQ8 20.0957
193 4J25 OGA 20.9607
194 4REI 3MV 22.5166
195 2Y69 CHD 22.8571
196 4RJD TFP 24.2424
197 5I8F ML1 24.2424
198 2BHW NEX 25.8621
199 3N7S 3N7 26.9565
200 4PSB GA3 30.3226
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