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Receptor
PDB id Resolution Class Description Source Keywords
3JRS 2.05 Å EC: 3.1.3.16 CRYSTAL STRUCTURE OF (+)-ABA-BOUND PYL1 ARABIDOPSIS THALIANA PLANT HORMONE RECEPTOR ABSCISIC ACID PYL1 HORMONE RECEPTO
Ref.: STRUCTURAL BASIS OF ABSCISIC ACID SIGNALLING NATURE V. 462 609 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A8S A:1;
B:2;
C:3;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 52 uM
264.317 C15 H20 O4 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3JRS 2.05 Å EC: 3.1.3.16 CRYSTAL STRUCTURE OF (+)-ABA-BOUND PYL1 ARABIDOPSIS THALIANA PLANT HORMONE RECEPTOR ABSCISIC ACID PYL1 HORMONE RECEPTO
Ref.: STRUCTURAL BASIS OF ABSCISIC ACID SIGNALLING NATURE V. 462 609 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3NEF - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
2 3JRS Kd = 52 uM A8S C15 H20 O4 CC1=CC(=O)....
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: 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 : 3JRS; Ligand: A8S; Similar sites found with APoc: 218
This union binding pocket(no: 1) in the query (biounit: 3jrs.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 1R6N 434 None
3 2VWA PTY None
4 4RJD TFP None
5 4JHG ZEA None
6 4O4Z N2O None
7 4WG0 CHD None
8 5A7C 5D4 None
9 2PR5 FMN None
10 4K55 H6P None
11 4F4S EFO None
12 3T50 FMN None
13 3KO0 TFP None
14 5L7G 6QE 0.961538
15 2A3I C0R 0.961538
16 5MWY YNU 0.961538
17 5HCV 60R 0.961538
18 4UDB CV7 0.961538
19 4F06 PHB 1.44231
20 6FWH 5LD 1.52284
21 4K49 HFQ 2.20588
22 5U97 PIT 2.40385
23 4I90 CHT 2.40385
24 1GEG GLC 2.40385
25 5CQG 55C 2.40385
26 4RP9 ASC 2.40385
27 4WGF HX2 2.43902
28 3AQT RCO 2.44898
29 3ZJQ NCA 2.5641
30 1N9L FMN 2.75229
31 5LX9 OLB 2.88462
32 3A4V NAD 2.88462
33 3A4V PYR 2.88462
34 5OLK DTP 2.88462
35 2WKQ FMN 2.88462
36 5UC1 486 2.88462
37 5TVI MYR 3.26087
38 1UVC STE 3.2967
39 6BR8 6OU 3.36538
40 2AX9 BHM 3.36538
41 3V49 PK0 3.36538
42 5AZC PGT 3.36538
43 2E3N 6CM 3.36538
44 2E9L OLA 3.36538
45 2E9L PLM 3.36538
46 2E9L BGC 3.36538
47 5NC9 8SZ 3.36538
48 2YJD YJD 3.75
49 4UBS DIF 3.81679
50 1XQP 8HG 3.84615
51 3WCA FPS 3.84615
52 1YOK P6L 3.84615
53 1ZDU P3A 3.84615
54 4DXJ 0M9 3.84615
55 5N26 CPT 3.84615
56 1YUC EPH 3.84615
57 1B4N GUA 3.84615
58 4YRD 3IT 3.84615
59 3SAO NKN 3.84615
60 5NI5 8YB 3.84615
61 6ESN BWE 3.84615
62 4WUP 3UF 3.84615
63 1Y7I SAL 3.84615
64 3HYW DCQ 3.84615
65 5NTW 98N 3.84615
66 1UZ4 IFL 3.84615
67 3G4G D71 3.84615
68 3IPQ 965 3.84615
69 6BYM HC3 3.94089
70 5C9J DAO 4.0404
71 1XMY ROL 4.32692
72 5EO8 TFU 4.32692
73 2I0G I0G 4.32692
74 2UW1 GVM 4.32692
75 4K10 NI9 4.32692
76 1XM4 PIL 4.32692
77 3GWT 066 4.32692
78 5EK3 5PK 4.32692
79 5OHJ 9VE 4.32692
80 5FQK 6NT 4.32692
81 1XMU ROF 4.32692
82 1YP0 PEF 4.32692
83 4JZX 476 4.32692
84 3P9T TCL 4.32692
85 1YMT DR9 4.32692
86 4QJR PIZ 4.32692
87 4B7P 9UN 4.32692
88 4MPO AMP 4.57516
89 5IXG OTP 4.73373
90 2ZCQ B65 4.80769
91 2A1L PCW 4.80769
92 1JGS SAL 4.80769
93 2HFU MEV 4.80769
94 2WW2 SWA 4.80769
95 3RG9 WRA 4.80769
96 2GBB CIT 5.28846
97 2OBF F83 5.28846
98 4NE2 SH2 5.28846
99 6C1S EFV 5.28846
100 5YAS FAC 5.28846
101 2WSB NAD 5.28846
102 5ML3 DL3 5.28846
103 4GBD MCF 5.28846
104 5KAU RHQ 5.45455
105 5EFW FMN 5.51724
106 1I06 TZL 5.55556
107 5Y02 HBX 5.60748
108 5Y02 MXN 5.60748
109 4RYV ZEA 5.76923
110 3G58 988 5.76923
111 5DLY 5D7 5.76923
112 2OZ5 7XY 5.76923
113 5LWY OLB 5.76923
114 1XON PIL 5.76923
115 1DKF OLA 5.76923
116 5SVV FMN 5.83942
117 1ZGA HMK 5.88235
118 4OIV XX9 6.25
119 4S1B 2BA 6.25
120 3Q8G PEE 6.25
121 5CHR 4NC 6.56934
122 6A0S NDP 6.73077
123 3O01 DXC 6.73077
124 5M36 9SZ 6.73077
125 5M37 9SZ 6.73077
126 5C1M OLC 6.73077
127 3GL0 HXX 6.73077
128 5OSW DIU 6.73077
129 4DOL PLM 6.73077
130 5XJD 87L 6.73077
131 4OGQ 7PH 6.89655
132 4OGQ 2WD 6.89655
133 3TL1 JRO 6.91824
134 2IDO TMP 6.98925
135 5L6G XYP 7.21154
136 6CGN DA 7.21154
137 4MRP GSH 7.21154
138 3R1V AZB 7.21154
139 2YPO PHE 7.21154
140 3I6I NDP 7.21154
141 1UOU CMU 7.21154
142 4TV1 36M 7.69231
143 1T27 PCW 7.69231
144 2QE4 JJ3 7.69231
145 4MGB XDH 7.69231
146 4MG9 27K 7.69231
147 4MGA 27L 7.69231
148 5AAV GW5 7.69231
149 5DM1 5D7 7.69231
150 5DM1 SAH 7.69231
151 2BJ4 OHT 7.69231
152 5WGQ EST 7.69231
153 2Z6D FMN 7.69231
154 5HCF BGC 7.69231
155 5LIA 6XN 7.69231
156 3BPX SAL 8.10811
157 1M2Z BOG 8.17308
158 4MNS 2AX 8.17308
159 6CB2 OLC 8.17308
160 5G57 6M5 8.17308
161 3E85 BSU 8.17308
162 1M2Z DEX 8.17308
163 5EY0 GTP 8.65385
164 2R40 EPH 8.65385
165 3N7S 3N7 8.69565
166 5UGW GSH 9.13461
167 1ZED PNP 9.13461
168 2Z7I 742 9.13461
169 1SR7 MOF 9.61539
170 4OAR 2S0 9.61539
171 1YKD CMP 9.61539
172 2YNE NHW 9.61539
173 2YNE YNE 9.61539
174 3V66 D3A 9.61539
175 3D78 NBB 10.084
176 4BPZ GLC BGC BGC 10.0962
177 4JX1 CAM 10.0962
178 5NBP BGC BGC BGC 10.0962
179 6GMN F4E 10.4938
180 5MEX SZZ 10.5769
181 5TVM PUT 10.5769
182 1U25 IHS 10.5769
183 5G5W R8C 10.5769
184 1N8V BDD 10.7143
185 2WOR 2AN 11
186 2BCG GER 11.0577
187 3B00 16A 11.5385
188 5N8V KZZ 11.5942
189 5W3Y IHP 12.0192
190 5A4W QCT 12.2642
191 1ZPD CIT 12.5
192 2Q1H AS4 12.5
193 5W7B MYR 12.766
194 5AHS COA 12.9808
195 5UFS 1TA 13.4615
196 4OYA 1VE 13.9423
197 2OBD 2OB 13.9423
198 4E2J MOF 13.9423
199 2OBD PCW 13.9423
200 5MWE TCE 14.2857
201 1P1M MET 14.9038
202 3E8T UQ8 14.9038
203 2E2R 2OH 15.3846
204 3PVT 3HC 15.3846
205 5VGS 9A4 15.9236
206 5VGS 9A7 15.9236
207 5IM3 DTP 16.3462
208 5Z84 CHD 16.4706
209 5W97 CHD 16.4706
210 5ZCO CHD 16.4706
211 6H8S FSZ 18.2692
212 4PSB GA3 19.7115
213 2Y69 CHD 20.6349
214 4P6X HCY 23.0769
215 4ZGM 32M 25.8065
216 4REI 3MV 26.4901
217 5NNT DPV 27.027
218 1T0S BML 30.2326
Pocket No.: 2; Query (leader) PDB : 3JRS; Ligand: A8S; Similar sites found with APoc: 189
This union binding pocket(no: 2) in the query (biounit: 3jrs.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 6CS9 PIO None
2 3S0E EOL None
3 1C1L GAL BGC None
4 3ZO7 K6H None
5 4JP3 CIT None
6 5Y79 3PG None
7 2F2T 5IQ None
8 3CBC DBS None
9 5HA0 LTD 1.28205
10 1SLT NDG GAL 1.44231
11 4WOE ADP 1.92308
12 1Y4C GLC GLC 1.92308
13 5EOB 5QQ 1.92308
14 5DKK FMN 1.92308
15 5X3R 7Y3 1.95122
16 5L8N 6RQ 2.34375
17 4XIZ LPP 2.35294
18 4D1J DGJ 2.40385
19 4TWL ASC 2.40385
20 1W31 SHO 2.40385
21 6F9G PUT 2.40385
22 4CNO 9PY 2.40385
23 2VDY HCY 2.40385
24 5B2E MQG 2.40385
25 1W8S FBP 2.40385
26 6D61 4AA 2.5641
27 4H69 10Y 2.57732
28 5FS0 5JC 2.88462
29 1WMA AB3 2.88462
30 5AVF TAU 2.88462
31 3X01 AMP 2.88462
32 1GVE CIT 2.88462
33 3RE4 TO1 2.88462
34 5GQI CTP 2.88462
35 3W6G FLC 2.88462
36 1ZTH ADP 2.88462
37 3ZXE PGZ 3.00752
38 3DX5 DHB 3.36538
39 5W1E PHB 3.36538
40 2VPN 4CS 3.36538
41 3CL7 HYN 3.36538
42 2PZI AXX 3.36538
43 4Y0X ADP 3.36538
44 1I82 BGC BGC 3.7037
45 4J26 EST 3.75
46 4J24 EST 3.75
47 4AGS GSH 3.84615
48 2UXI G50 3.84615
49 1I7E IBS 3.84615
50 5IXK 6EW 3.84615
51 5KDX GAL TNR 3.84615
52 2E40 LGC 3.84615
53 5XKR BZE 3.84615
54 3DAK ANP 3.84615
55 2VFK AMP 3.90244
56 1XZ3 ICF 4.02299
57 3ZCB ATP 4.0404
58 4URG C2E 4.19162
59 5INJ 6C7 4.32692
60 4EE7 PIS 4.32692
61 3U6W KIV 4.32692
62 5GLT BGC GAL NAG GAL 4.32692
63 5LE1 6UW 4.32692
64 4C2W ANP 4.32692
65 3HAV ATP 4.32692
66 3DM0 GLC GLC 4.32692
67 4MA6 28E 4.80769
68 5LY1 PPI 4.80769
69 4GYI ADP 4.80769
70 5LY2 OGA 4.80769
71 5FWE OGA 4.80769
72 3M0J OAF 4.80769
73 3V78 ET 4.80769
74 5NW7 9C2 4.80769
75 4YS9 MAL 4.80769
76 4XJ6 GH3 4.80769
77 5I8F ML1 4.84848
78 1DZT ATY 4.91803
79 2OVD DAO 4.94506
80 6FOF LAT 5.10204
81 5T7I LAT NAG GAL 5.16129
82 1IS3 LAT 5.18518
83 4YMJ 4EJ 5.28846
84 4H6B 10Y 5.28846
85 4X8D AVI 5.28846
86 3SHR CMP 5.28846
87 5BJZ MAL 5.28846
88 4H6B 10X 5.28846
89 4H9T HL4 5.28846
90 2EV9 SKM 5.28846
91 1Z03 OCH 5.28846
92 5M8T 0TR 5.28846
93 4FXQ G9L 5.28846
94 3VRV YSD 5.28846
95 4WVW SLT 5.55556
96 3VV1 GAL FUC 5.625
97 5NFB 8VT 5.68182
98 3BRN SRO 5.73248
99 1QY1 PRZ 5.74713
100 5NLD LBT 5.7554
101 3B99 U51 5.76923
102 1V2A GTS 5.76923
103 3FAL REA 5.76923
104 3WG3 A2G GAL NAG FUC 5.76923
105 2V7O DRN 5.76923
106 3RGA LSB 5.76923
107 3E7S AT2 5.76923
108 3RWP ABQ 5.78778
109 3WUC GLC GAL 5.83942
110 1Y75 NAG 5.9322
111 3NX2 FER 5.95238
112 1OGX EQU 6.10687
113 2WEL K88 6.25
114 2DW7 SRT 6.25
115 2VN9 GVD 6.25
116 2OCI TYC 6.25
117 1DZK PRZ 6.36943
118 4XR8 MAL 6.53266
119 4YLZ LAT NAG GAL 6.53595
120 5KO1 6UY 6.73077
121 1J78 OLA 6.73077
122 1OBB MAL 6.73077
123 3HQP OXL 6.73077
124 2GJ5 VD3 6.79012
125 3GM5 CIT 6.91824
126 2HFK E4H 7.21154
127 5G48 1FL 7.21154
128 5ZWP GSH 7.21154
129 4CCN OGA 7.21154
130 1Z6K OAA 7.50853
131 2P7Q GG6 7.5188
132 5YJS SAL 7.69231
133 5X5M 7YU 7.69231
134 3UUA 0CZ 7.69231
135 1K3A ACP 7.69231
136 5DZT AMP 7.69231
137 3H4Z GLC GLC 7.69231
138 5DX3 EST 7.69231
139 5I0U DCY 8
140 4B5W PYR 8.17308
141 6F6D AKG 8.17308
142 5Z46 8XL 8.17308
143 6A5Y 9CR 8.17308
144 2V95 HCY 8.35579
145 1ELI PYC 8.65385
146 6BVK EAV 8.65385
147 1LCF OXL 8.65385
148 6BVM EBV 8.65385
149 3SRV S19 9.13461
150 3HPY MCT 9.13461
151 3QP8 HL0 9.23913
152 4QM9 CYS 9.24856
153 1WW5 SGA BGC 9.375
154 1GT4 UNA 10.0629
155 1EYE PMM 10.5769
156 4GN8 ASO 10.5769
157 1ULE GLA GAL NAG 10.6667
158 2Z77 NCA 10.7914
159 1MID LAP 10.989
160 5J75 6GQ 11.0577
161 1P4A PCP 11.0577
162 4YZ5 SLT 11.5385
163 1JG0 UMP 11.5385
164 5W3X IHP 12.0192
165 5O5Y GLC 12.5
166 5OO5 UUA 12.9032
167 1ZHX HC3 12.9808
168 4BCM T7Z 12.9808
169 3SLS 77D 12.9808
170 5KEW 6SB 13.4615
171 3SE5 ANP 13.4615
172 3CMJ SRT 13.4615
173 2YIP YIO 13.7681
174 4QDC ASD 13.9423
175 4QDF 30Q 13.9423
176 1YFS ALA 14.4231
177 3G5N PB2 14.4231
178 3BU1 HSM 14.8649
179 3F8C HT1 15.0794
180 1KJ1 MAN 15.5963
181 4U0S ADP 15.8654
182 4IA6 EIC 16.3462
183 2OVW CBI 16.3462
184 4N14 WR7 16.8269
185 1XVB BBU 17.7885
186 1XVB BHL 17.7885
187 4V1T ADP 23.4375
188 4B1L FRU 25.9615
189 4B1M FRU FRU 26.4423
190 3OKI OKI 50
Pocket No.: 3; Query (leader) PDB : 3JRS; Ligand: A8S; Similar sites found with APoc: 47
This union binding pocket(no: 3) in the query (biounit: 3jrs.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1SBR VIB None
2 5Z1N PEF None
3 1GYM MYG None
4 3KFF XBT 1.85185
5 3KFF ZBT 1.85185
6 1DTL BEP 1.86335
7 3CQL NAG 2.40385
8 2BHW NEX 2.88462
9 3B6C SDN 2.88462
10 6GNO XDI 2.88462
11 5A8E XTK 2.88462
12 3G08 FEE 3.0303
13 2XXP DSL 3.36538
14 4GU5 FAD 3.36538
15 2REG CHT 3.84615
16 1COY AND 3.84615
17 5F5N 5VD 3.84615
18 6FOG OXL 4.32692
19 5ACM MBT 4.5045
20 6AYI C3G 4.52261
21 6AYH C3G 4.80769
22 1M13 HYF 4.80769
23 2X34 UQ8 4.97238
24 2ZJ1 ARJ 5.76923
25 2ZJ1 NAD 5.76923
26 5FU3 BGC BGC BGC 5.76923
27 5XSS XYP 5.76923
28 1DRJ RIP 6.25
29 1RM0 D6P 6.25
30 4B7E OGA 6.25
31 1QNF HDF 6.25
32 1OYJ GSH 6.25
33 2X5D PLP 7.21154
34 5B09 4MX 7.69231
35 1SR9 KIV 7.69231
36 1M1B SPV 8.17308
37 4URX FK1 8.65385
38 2OWZ CIT 10.0962
39 1RM6 PCD 10.559
40 4LSJ LSJ 11.0577
41 4J6C STR 12.5
42 3HUJ AGH 12.9808
43 5H5A 6OU 13.4615
44 2FN8 RIP 14.9038
45 3VMG 9CA 15.6522
46 4ZXA H8N 17.3077
47 2CDO GAL AAL GAL AAL GAL AAL 20
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