Receptor
PDB id Resolution Class Description Source Keywords
5MOB 1.67 Å NON-ENZYME: OTHER ABA RECEPTOR FROM TOMATO, SLPYL1 SOLANUM LYCOPERSICUM ABA RECEPTOR SIGNALING STRESS SIGNALING PROTEIN
Ref.: STRUCTURE OF LIGAND-BOUND INTERMEDIATES OF CROP ABA RECEPTORS HIGHLIGHTS PP2C AS NECESSARY ABA CO-RECEP MOL PLANT V. 10 1250 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A8S A:301;
Valid;
none;
Kd = 90 uM
264.317 C15 H20 O4 CC1=C...
SO4 A:302;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5MOB 1.67 Å NON-ENZYME: OTHER ABA RECEPTOR FROM TOMATO, SLPYL1 SOLANUM LYCOPERSICUM ABA RECEPTOR SIGNALING STRESS SIGNALING PROTEIN
Ref.: STRUCTURE OF LIGAND-BOUND INTERMEDIATES OF CROP ABA RECEPTORS HIGHLIGHTS PP2C AS NECESSARY ABA CO-RECEP MOL PLANT V. 10 1250 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5MOB Kd = 90 uM A8S C15 H20 O4 CC1=CC(=O)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 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 3NJO - P2M C16 H14 N2 O2 S c1ccc2c(c1....
6 3NEF - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
7 3JRS Kd = 52 uM A8S C15 H20 O4 CC1=CC(=O)....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 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 3NJO - P2M C16 H14 N2 O2 S c1ccc2c(c1....
16 3NEF - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
17 3JRS Kd = 52 uM A8S C15 H20 O4 CC1=CC(=O)....
18 4DSC - A8S C15 H20 O4 CC1=CC(=O)....
19 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 : 5MOB; Ligand: A8S; Similar sites found: 81
This union binding pocket(no: 1) in the query (biounit: 5mob.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2E56 MYR 0.01521 0.4179 2.08333
2 2ZCQ B65 0.006618 0.44938 2.15517
3 1NE6 SP1 0.008789 0.41063 2.15517
4 4M73 M72 0.04128 0.403 2.15517
5 3STD MQ0 0.002314 0.45173 2.42424
6 5EOB 5QQ 0.03175 0.41966 2.58621
7 1YKD CMP 0.006774 0.41809 2.58621
8 2V58 LZJ 0.04811 0.40384 2.58621
9 1LBT T80 0.01639 0.40323 2.58621
10 1WUB OTP 0.03014 0.41381 2.80899
11 1T27 PCW 0.004195 0.45879 3.01724
12 1KPG 16A 0.00781 0.41512 3.01724
13 1VJY 460 0.03141 0.40299 3.01724
14 1Y0G 8PP 0.009547 0.4401 3.14136
15 5L7G 6QE 0.01079 0.41547 3.27869
16 3FW4 CAQ 0.008195 0.42453 3.37079
17 2A3I C0R 0.01073 0.41395 3.44828
18 3LN0 52B 0.03995 0.41282 3.44828
19 2BJ4 OHT 0.01163 0.4105 3.44828
20 3HCN CHD 0.04646 0.4078 3.44828
21 1YP0 PEF 0.0212 0.40102 3.44828
22 3RG9 WRA 0.04704 0.40092 3.44828
23 4XCB HY0 0.02693 0.40019 3.44828
24 4LAE NAP 0.04904 0.4087 3.59281
25 4LAE 1VM 0.04904 0.4087 3.59281
26 1U0A BGC BGC BGC BGC 0.005585 0.42003 3.73832
27 4DP3 MMV 0.03938 0.41012 3.87931
28 4DP3 NDP 0.03938 0.41012 3.87931
29 1SWG BTN 0.03485 0.40178 3.90625
30 4YZC STU 0.01609 0.42233 4.31034
31 3GN8 DEX 0.01314 0.40792 4.31034
32 1GEG GLC 0.03383 0.40449 4.31034
33 3E2M E2M 0.03559 0.41836 4.32432
34 3N0Y APC 0.004497 0.43583 4.46927
35 5MEX SZZ 0.02913 0.40998 4.74138
36 4DE9 VTP 0.02493 0.40697 4.74138
37 1KTG AMP 0.01023 0.41152 5.07246
38 1ZDU P3A 0.006167 0.43218 5.17241
39 1YOK P6L 0.01268 0.42767 5.17241
40 1YUC EPH 0.00748 0.4265 5.17241
41 3AGC RCC 0.02009 0.40794 5.17241
42 3RI1 3RH 0.01995 0.40673 5.17241
43 3WCA FPS 0.02609 0.40476 5.17241
44 1ODM ASV 0.02459 0.40078 5.17241
45 4LSJ LSJ 0.01203 0.41151 5.60345
46 5B4B LP5 0.02034 0.41148 5.60345
47 4P6X HCY 0.01139 0.41093 5.60345
48 2Q1H AS4 0.01466 0.40382 5.60345
49 1ZHX HC3 0.01313 0.41582 6.03448
50 3VRV YSD 0.03552 0.41408 6.03448
51 2X34 UQ8 0.01496 0.43334 6.07735
52 4V24 GYR 0.01652 0.41728 6.19946
53 3IX8 TX3 0.009301 0.42329 6.35838
54 4PSB GA3 0.005099 0.44572 6.45161
55 2GTE VA 0.01296 0.41313 6.45161
56 1ZM1 BGC BGC BGC 0.00484 0.423 6.46552
57 5IR4 ZPE 0.02169 0.42137 6.46552
58 1ZB6 GST 0.01913 0.4116 6.46552
59 4OIV XX9 0.04351 0.40271 6.63717
60 2I0G I0G 0.01913 0.43003 7.32759
61 2YJD YJD 0.005732 0.4195 7.32759
62 1SR7 MOF 0.01443 0.42028 7.75862
63 4P8K FAD 0.03071 0.41973 7.75862
64 4P8K 38C 0.03071 0.41973 7.75862
65 4OAR 2S0 0.008797 0.4164 7.75862
66 1OGX EQU 0.003037 0.43037 8.39695
67 5BVE 4VG 0.03079 0.42443 8.62069
68 4Q0L V14 0.01997 0.40529 8.62069
69 5A65 TPP 0.01465 0.40384 8.75576
70 3ZXE PGZ 0.001652 0.40495 9.02256
71 1MDC PLM 0.01838 0.40408 9.09091
72 2AX9 BHM 0.01529 0.42751 9.48276
73 3V49 PK0 0.01059 0.41902 9.48276
74 1OLM VTQ 0.02182 0.40614 9.48276
75 2X32 OTP 0.01421 0.43452 9.49721
76 1QY1 PRZ 0.01324 0.40946 9.77011
77 2QJY SMA 0.02032 0.40633 10.3448
78 3SAO NKN 0.0007159 0.46007 10.625
79 3B00 16A 0.006056 0.4114 12.5
80 4XBT 3ZQ 0.01031 0.40933 14.1935
81 4XBT FLC 0.0107 0.40855 14.1935
82 4QJR PIZ 0.02249 0.40412 50
Feedback