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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 1443 families.
1 5MOB Kd = 90 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 : 5MOB; Ligand: A8S; Similar sites found with APoc: 146
This union binding pocket(no: 1) in the query (biounit: 5mob.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2P4Y C03 None
2 4RP9 ASC 1.2931
3 4UDB CV7 1.2931
4 5LE1 6UW 1.72414
5 5K7K 6RJ 1.72414
6 2E56 MYR 2.08333
7 2ZCQ B65 2.15517
8 1NE6 SP1 2.15517
9 2RHW C0E 2.15517
10 3STD MQ0 2.42424
11 6BYM HC3 2.46305
12 5EOB 5QQ 2.58621
13 1YKD CMP 2.58621
14 4RQL SNE 2.58621
15 5L6G XYP 2.58621
16 2V58 LZJ 2.58621
17 1LBT T80 2.58621
18 3HYW DCQ 2.58621
19 1QIN GIP 2.73224
20 1WUB OTP 2.80899
21 1T27 PCW 3.01724
22 1KPG 16A 3.01724
23 1NVM OXL 3.01724
24 1VJY 460 3.01724
25 1EE0 CAA 3.01724
26 1Y0G 8PP 3.14136
27 5L7G 6QE 3.27869
28 3FW4 CAQ 3.37079
29 1KZN CBN 3.41463
30 2QE4 JJ3 3.44828
31 4MGB XDH 3.44828
32 2A3I C0R 3.44828
33 2BJ4 OHT 3.44828
34 3LN0 52B 3.44828
35 3HCN CHD 3.44828
36 4TV1 36M 3.44828
37 5HCV 60R 3.44828
38 1YP0 PEF 3.44828
39 3RG9 WRA 3.44828
40 4O1Z MXM 3.44828
41 4XCB HY0 3.44828
42 5YWX 93C 3.53535
43 5YWX GSH 3.53535
44 4LAE 1VM 3.59281
45 4LAE NAP 3.59281
46 1U0A BGC BGC BGC BGC 3.73832
47 6H8S FSZ 3.87931
48 4IA6 EIC 3.87931
49 1LBF 137 3.87931
50 4DP3 NDP 3.87931
51 4DP3 MMV 3.87931
52 1J3I NDP 3.87931
53 2YIC TPP 3.87931
54 4YZC STU 4.31034
55 4E2J MOF 4.31034
56 3GN8 DEX 4.31034
57 1D6H COA 4.31034
58 1GEG GLC 4.31034
59 5W7B MYR 4.31034
60 5UFS 1TA 4.31034
61 3E2M E2M 4.32432
62 5UWA 8ND 4.4335
63 3N0Y APC 4.46927
64 6AYH C3G 4.47761
65 4ORR PE3 4.73684
66 6MPT C30 4.74138
67 5MEX SZZ 4.74138
68 5M36 9SZ 4.80349
69 1KTG AMP 5.07246
70 2QL9 CIT 5.15464
71 1ZDU P3A 5.17241
72 1YOK P6L 5.17241
73 1YUC EPH 5.17241
74 3AGC RCC 5.17241
75 3RI1 3RH 5.17241
76 3WCA FPS 5.17241
77 1ODM ASV 5.17241
78 4WGF HX2 5.36585
79 2GJ5 VD3 5.55556
80 1M2Z BOG 5.60345
81 4P6W MOF 5.60345
82 4LSJ LSJ 5.60345
83 5B4B LP5 5.60345
84 4P6X HCY 5.60345
85 1M2Z DEX 5.60345
86 2CER PGI 5.60345
87 2Q1H AS4 5.60345
88 5OYH T99 5.69948
89 1ZHX HC3 6.03448
90 2X34 UQ8 6.07735
91 4V24 GYR 6.19946
92 4PSB GA3 6.45161
93 2GTE VA 6.45161
94 1ZM1 BGC BGC BGC 6.46552
95 2E2R 2OH 6.46552
96 3V66 D3A 6.46552
97 1ZB6 GST 6.46552
98 6D6L FY4 6.47059
99 4OIV XX9 6.63717
100 3KFC 61X 6.89655
101 2BKL ZAH 6.89655
102 3RUG DB6 7.07071
103 6CAY ERG 7.10059
104 2I0G I0G 7.32759
105 2YJD YJD 7.32759
106 3STK PLM 7.57576
107 1SR7 MOF 7.75862
108 4P8K 38C 7.75862
109 4P8K FAD 7.75862
110 4OAR 2S0 7.75862
111 1OGX EQU 8.39695
112 5LX9 OLB 8.62069
113 3G5N PB2 8.62069
114 5A65 TPP 8.75576
115 1C1L GAL BGC 8.75912
116 3ZXE PGZ 9.02256
117 4Z3X MTE 9.05172
118 4Z3X 4KX 9.05172
119 1MDC PLM 9.09091
120 2AX9 BHM 9.48276
121 3V49 PK0 9.48276
122 1OLM VTQ 9.48276
123 6GKV F2W 9.48276
124 2X32 OTP 9.49721
125 1QY1 PRZ 9.77011
126 2WA4 069 10.3448
127 2QJY SMA 10.3448
128 3SAO NKN 10.625
129 2GWH PCI 10.7759
130 5UGW GSH 10.8571
131 2IDO TMP 11.2903
132 3TDC 0EU 11.6379
133 1OGZ EQU 12
134 3B00 16A 12.5
135 2ZHL NAG GAL GAL NAG 12.8378
136 6CGN DA 13.3621
137 1N9L FMN 14.6789
138 2Y69 CHD 15.4639
139 5C1M OLC 15.5172
140 2DRC MTX 15.7233
141 3TL1 JRO 15.7233
142 5W97 CHD 17.6471
143 5Z84 CHD 17.6471
144 5ZCO CHD 17.6471
145 2Z77 HE7 19.4245
146 5B09 4MX 22.1154
147 4QJR PIZ 50
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