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 19 families.
1 4DS8 - A8S C15 H20 O4 CC1=CC(=O)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4DS8 - A8S C15 H20 O4 CC1=CC(=O)....
2 5JO2 - A8S C15 H20 O4 CC1=CC(=O)....
3 5JO1 - 6LM C15 H22 O5 C[C@@H](CC....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4LA7 ic50 = 267 nM A1O C20 H24 N2 O3 S CCCN1c2ccc....
2 3KB3 - A8S C15 H20 O4 CC1=CC(=O)....
3 3QN1 - A8S C15 H20 O4 CC1=CC(=O)....
4 3ZVU Kd = 97 uM A8S C15 H20 O4 CC1=CC(=O)....
5 4WVO ic50 = 32 nM 3UZ C23 H22 Cl N O4 COc1cc(ccc....
6 3UJL - A8S C15 H20 O4 CC1=CC(=O)....
7 3NMV - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
8 5MN0 - A8S C15 H20 O4 CC1=CC(=O)....
9 4DS8 - A8S C15 H20 O4 CC1=CC(=O)....
10 3KDJ - A8S C15 H20 O4 CC1=CC(=O)....
11 3JRQ - A8S C15 H20 O4 CC1=CC(=O)....
12 3NMN - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
13 5JO2 - A8S C15 H20 O4 CC1=CC(=O)....
14 5JO1 - 6LM C15 H22 O5 C[C@@H](CC....
15 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: 85
This union binding pocket(no: 1) in the query (biounit: 4ds8.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VWA PTY 0.001339 0.46568 None
2 1SR7 MOF 0.008405 0.42408 1.9305
3 4OAR 2S0 0.002703 0.43203 2.32558
4 1ZGA HMK 0.006098 0.40237 2.33236
5 5NTW 98N 0.01662 0.40969 2.72374
6 3CH6 311 0.0289 0.41568 2.7972
7 3CH6 NAP 0.0289 0.41568 2.7972
8 1M13 HYF 0.01862 0.40728 2.8481
9 1HG4 LPP 0.008211 0.41927 2.86738
10 4ZOM 4Q3 0.02092 0.41123 3.11111
11 2A1L PCW 0.01735 0.41995 3.33333
12 1J78 OLA 0.003817 0.43396 3.79009
13 5AZC PGT 0.01254 0.44802 3.82775
14 2E3N 6CM 0.01303 0.41601 3.82775
15 5L7G 6QE 0.001639 0.44587 4.2623
16 2A3I C0R 0.002809 0.43314 4.30622
17 4ANW O92 0.008507 0.42382 4.78469
18 5CAD PCA 0.005794 0.42238 4.78469
19 3Q8G PEE 0.04461 0.40586 4.78469
20 3LE7 ADE 0.02335 0.40084 4.98084
21 3V66 D3A 0.02252 0.41154 5
22 2Q1H AS4 0.003804 0.42323 5.26316
23 3G5N PB2 0.01066 0.41952 5.26316
24 2RHW C0E 0.01498 0.40941 5.26316
25 2AMV BIN 0.04139 0.40616 5.26316
26 5CQG 55C 0.01995 0.40241 5.26316
27 5FLJ QUE 0.007376 0.41533 5.37634
28 1YOK P6L 0.01451 0.41706 5.46875
29 1YUC EPH 0.008269 0.41618 5.4902
30 3R4Z GLA 0.01909 0.40203 5.53936
31 1ZDU P3A 0.006697 0.42203 5.71429
32 2E2R 2OH 0.004074 0.44304 5.7377
33 1Z03 OCH 0.01973 0.40003 5.74163
34 3IX8 TX3 0.005813 0.42495 5.78035
35 4GBD MCF 0.007276 0.41391 5.8309
36 3S0E EOL 0.003019 0.42134 5.88235
37 4TV1 36M 0.001622 0.40748 5.9761
38 3TDC 0EU 0.0008713 0.49683 6.12245
39 4QJR PIZ 0.007185 0.42058 6.2201
40 1YP0 PEF 0.006549 0.41775 6.2201
41 1YMT DR9 0.009578 0.41745 6.2201
42 1ZDT PEF 0.009326 0.4152 6.2201
43 4CA5 3EF 0.03668 0.40816 6.2201
44 5UGW GSH 0.0000924 0.51811 6.28571
45 5LE1 6UW 0.006348 0.41641 6.76692
46 3GN8 DEX 0.007308 0.41204 6.82731
47 3SAO NKN 0.006362 0.40674 6.875
48 2BJ4 OHT 0.002049 0.43758 7.14286
49 1NHZ 486 0.01386 0.40248 7.14286
50 3WCA FPS 0.003903 0.43754 7.17703
51 5MEX SZZ 0.01483 0.41765 7.17703
52 2OBD 2OB 0.01645 0.41437 7.17703
53 1RM0 D6P 0.03355 0.41017 7.17703
54 2I0G I0G 0.007903 0.44233 7.6555
55 2YJD YJD 0.001502 0.4269 7.6555
56 3WHB DCC 0.02225 0.40684 7.73196
57 4GU5 FAD 0.01808 0.40419 8.13397
58 2R40 EPH 0.005365 0.42952 8.27068
59 2E56 MYR 0.006538 0.42809 8.33333
60 2GBB CIT 0.001303 0.41692 8.33333
61 2D5Z L35 0.04308 0.41821 8.51064
62 2VPN 4CS 0.01864 0.40338 8.5443
63 2ZCQ B65 0.01327 0.42582 8.61244
64 1DKF OLA 0.005587 0.40928 8.61244
65 4MNS 2AX 0.004111 0.45506 8.80503
66 1RL4 BL5 0.01997 0.41995 9.57447
67 5LX9 OLB 0.008673 0.40066 9.85915
68 3D78 NBB 0.03071 0.41828 10.084
69 5G3N X28 0.01213 0.40355 10.2362
70 3TMK T5A 0.02833 0.40059 11.1111
71 2YIC TPP 0.01698 0.4055 11.6618
72 1T27 PCW 0.004306 0.44939 11.9617
73 2AX9 BHM 0.008305 0.43318 11.9617
74 3V49 PK0 0.00481 0.42731 11.9617
75 1M2Z DEX 0.005199 0.41889 12.4514
76 3QP4 HL0 0.005758 0.41089 13.1868
77 4ZW3 4S9 0.01791 0.41148 13.9942
78 4LSJ LSJ 0.004595 0.4232 14.3411
79 4P6X HCY 0.005321 0.41842 14.5098
80 4QDC ASD 0.006456 0.40863 18.1818
81 3E85 BSU 0.02023 0.41292 18.9873
82 3E8T UQ8 0.04384 0.40693 20.0957
83 4REI 3MV 0.008138 0.41998 22.5166
84 4RJD TFP 0.003718 0.43902 24.2424
85 4PSB GA3 0.01527 0.41379 30.3226
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