Receptor
PDB id Resolution Class Description Source Keywords
4WVO 2.25 Å EC: 3.1.3.16 AN ENGINEERED PYR1 MANDIPROPAMID RECEPTOR IN COMPLEX WITH MANDIPROPAMID AND HAB1 ARABIDOPSIS THALIANA PYR/PYL/RCAR PYR1 HAB1 MANDIPROPAMID PP2C INHIBITOR HYDHYDROLASE INTHIBITOR COMPLEX
Ref.: AGROCHEMICAL CONTROL OF PLANT WATER USE USING ENGIN ABSCISIC ACID RECEPTORS. NATURE V. 520 545 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG B:602;
B:603;
B:601;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
3UZ A:201;
Valid;
none;
ic50 = 32 nM
411.878 C23 H22 Cl N O4 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WVO 2.25 Å EC: 3.1.3.16 AN ENGINEERED PYR1 MANDIPROPAMID RECEPTOR IN COMPLEX WITH MANDIPROPAMID AND HAB1 ARABIDOPSIS THALIANA PYR/PYL/RCAR PYR1 HAB1 MANDIPROPAMID PP2C INHIBITOR HYDHYDROLASE INTHIBITOR COMPLEX
Ref.: AGROCHEMICAL CONTROL OF PLANT WATER USE USING ENGIN ABSCISIC ACID RECEPTORS. NATURE V. 520 545 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 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....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 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 (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: 3UZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3UZ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WVO; Ligand: 3UZ; Similar sites found: 70
This union binding pocket(no: 1) in the query (biounit: 4wvo.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1T27 PCW 0.005042 0.41353 2.76243
2 4MNP SLB 0.01342 0.41279 2.76243
3 1YMT DR9 0.003345 0.40537 2.76243
4 4PSB GA3 0.00008987 0.4751 3.22581
5 4FE2 ADP 0.01158 0.41592 3.31492
6 2A1L PCW 0.003711 0.42002 3.33333
7 3IX8 TX3 0.0007765 0.42537 3.46821
8 1IF7 SBR 0.02878 0.40648 3.4749
9 4H2X G5A 0.01075 0.40335 3.8835
10 3WDX BGC BGC GLC 0.01009 0.40143 4.02685
11 3OPT AKG 0.01067 0.43301 4.22961
12 4YGF AZM 0.008872 0.40708 4.2735
13 3KRR DQX 0.01775 0.40365 4.41989
14 3TGE TGE 0.0126 0.40527 4.60123
15 3T50 FMN 0.009205 0.40637 4.6875
16 1YRO UDP 0.006898 0.4363 4.87805
17 1GEG GLC 0.001279 0.43389 5.46875
18 1YOK P6L 0.003508 0.41361 5.46875
19 1EPB REA 0.001732 0.44702 5.4878
20 1YUC EPH 0.001406 0.42309 5.4902
21 4BG4 ADP 0.005791 0.41537 5.52486
22 4Z3X 4KX 0.02168 0.4017 5.52486
23 1ZDU P3A 0.001171 0.41829 5.71429
24 3OV6 MK0 0.004101 0.40466 5.79345
25 5SWI BMA 0.02769 0.41008 6.07735
26 4J6C STR 0.02773 0.40876 6.07735
27 1P4A PCP 0.012 0.40443 6.07735
28 4XH0 ADP 0.03836 0.40232 6.20347
29 3IT7 TLA 0.04448 0.4005 6.59341
30 3PUR 2HG 0.0344 0.40514 6.62983
31 4FFG 0U8 0.02207 0.40119 6.62983
32 2E56 MYR 0.003913 0.40547 6.94444
33 4KBA 1QM 0.01232 0.42286 7.18232
34 1ZDT PEF 0.001097 0.42281 7.18232
35 3LXK MI1 0.001912 0.41339 7.18232
36 2Y9G LAT 0.03514 0.40139 7.33333
37 2Y9G LBT 0.03514 0.40139 7.33333
38 5UWA 8ND 0.001515 0.42037 7.73481
39 5N87 N66 0.004092 0.40973 7.73481
40 2XG5 EC5 0.03451 0.40851 7.73481
41 2XG5 EC2 0.03451 0.40851 7.73481
42 2YOO K2B 0.01045 0.40389 8.28729
43 5A3T MMK 0.004415 0.40339 8.28729
44 5A89 FMN 0.002882 0.42359 8.33333
45 5A89 ADP 0.002882 0.42359 8.33333
46 4CQK PIO 0.03362 0.40712 8.51064
47 2YG2 S1P 0.00171 0.4029 8.72093
48 5HVJ ANP 0.03645 0.40011 8.83978
49 4NS0 PIO 0.01547 0.40846 9.02256
50 2YIP YIO 0.02327 0.40604 9.42029
51 4MNS 2AX 0.0004719 0.46137 9.43396
52 2ZHL NAG GAL GAL NAG 0.004053 0.4382 9.45946
53 4ZOM 4Q3 0.008213 0.42387 9.94475
54 4DK7 0KS 0.003204 0.42685 10.1215
55 3B50 SLB 0.01871 0.40572 10.9677
56 5EW9 5VC 0.03873 0.40389 11.0497
57 1DZK PRZ 0.007695 0.41684 11.465
58 4IFP MAL 0.01506 0.41838 11.4804
59 4IAW LIZ 0.005325 0.43684 11.6022
60 2Y2B AH0 0.0198 0.41815 11.6022
61 5TVM PUT 0.02148 0.4166 11.7647
62 5IH9 6BF 0.006328 0.40208 12.7072
63 1XL8 152 0.02824 0.40917 13.5952
64 1OF4 BMA BMA BMA BMA BMA 0.01089 0.43281 13.9665
65 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.02012 0.40791 14.2857
66 3CV2 OXL 0.03164 0.40648 14.9171
67 5U98 1KX 0.01553 0.40419 15.1515
68 4XMF HSM 0.001842 0.4775 18.4783
69 4XIZ LPP 0.00484 0.40437 18.5714
70 3BU1 HSM 0.01379 0.40971 18.9189
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