Receptor
PDB id Resolution Class Description Source Keywords
5JNN 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ABSCISIC ACID RECEPTOR PYL2 IN COMPLEX PHASEIC ACID. ARABIDOPSIS THALIANA ABA RECEPTOR PHASEIC ACID PYR/PYL SIGNALING PROTEIN
Ref.: CO-EVOLUTION OF HORMONE METABOLISM AND SIGNALING NE EXPANDS PLANT ADAPTIVE PLASTICITY. CELL V. 166 881 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6LM A:800;
Valid;
none;
ic50 = 4504 nM
282.332 C15 H22 O5 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JNN 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ABSCISIC ACID RECEPTOR PYL2 IN COMPLEX PHASEIC ACID. ARABIDOPSIS THALIANA ABA RECEPTOR PHASEIC ACID PYR/PYL SIGNALING PROTEIN
Ref.: CO-EVOLUTION OF HORMONE METABOLISM AND SIGNALING NE EXPANDS PLANT ADAPTIVE PLASTICITY. CELL V. 166 881 2016
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 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....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 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 4DSC - A8S C15 H20 O4 CC1=CC(=O)....
11 3OJI - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
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: 6LM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6LM 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JNN; Ligand: 6LM; Similar sites found: 155
This union binding pocket(no: 1) in the query (biounit: 5jnn.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GBB CIT 0.002011 0.45828 None
2 1DTL BEP 0.008747 0.41741 None
3 1MID LAP 0.01075 0.41715 None
4 5AIG VPR 0.01858 0.40941 None
5 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 0.01054 0.40608 None
6 4EES FMN 0.007324 0.40301 None
7 2UXI G50 0.009362 0.40158 None
8 3PMA SCR 0.01363 0.40072 None
9 4ZOM 4Q3 0.009072 0.40903 1.57895
10 1SBR VIB 0.02337 0.4085 1.57895
11 2IDO TMP 0.02924 0.40473 1.6129
12 3HP9 CF1 0.02376 0.41263 2.10526
13 2C91 TLA 0.01738 0.41248 2.10526
14 1J3R 6PG 0.01377 0.41183 2.10526
15 5UGW GSH 0.00009366 0.55458 2.28571
16 4HN1 TYD 0.006869 0.42676 2.63158
17 4C2W ANP 0.00793 0.42368 2.63158
18 3X27 TRP 0.02126 0.41083 2.63158
19 4YZ5 SLT 0.02025 0.40773 2.63158
20 2V95 HCY 0.03392 0.40156 2.63158
21 1OW4 2AN 0.02053 0.40322 3.10078
22 4TV1 36M 0.003255 0.45305 3.15789
23 3I27 SID 0.004461 0.44595 3.15789
24 1GVE CIT 0.01066 0.42806 3.15789
25 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.0105 0.42654 3.15789
26 2BHW NEX 0.0382 0.41858 3.15789
27 4RQL SNE 0.0226 0.41097 3.15789
28 3UUA 0CZ 0.01445 0.4108 3.15789
29 5AHS COA 0.01006 0.41061 3.15789
30 5DXG EST 0.01225 0.41035 3.15789
31 1W2D ADP 0.01525 0.40964 3.15789
32 4MGD 27N 0.01079 0.40918 3.15789
33 5DX3 EST 0.01488 0.40626 3.15789
34 3I4X DST 0.02199 0.40568 3.15789
35 5DXE EST 0.01379 0.40416 3.15789
36 2VK2 GZL 0.02841 0.4029 3.15789
37 3KU0 ADE 0.0382 0.40286 3.15789
38 5HYR EST 0.01477 0.40274 3.15789
39 3UUD EST 0.01506 0.40235 3.15789
40 2BP1 FLC 0.02702 0.4021 3.15789
41 5IHE D5M 0.03282 0.40076 3.15789
42 2VRQ XYP XYP AHR 0.01391 0.40047 3.15789
43 5U9J GER 0.02606 0.40602 3.5503
44 4U0S ADP 0.004585 0.42668 3.68421
45 4EE7 PIS 0.02679 0.41537 3.68421
46 1WEI ADE 0.02255 0.40844 3.68421
47 4H2W AMP 0.0118 0.40376 3.68421
48 3RE4 TO1 0.01197 0.40347 3.68421
49 4GCZ FMN 0.008569 0.40327 3.68421
50 2QES ADE 0.03577 0.40226 3.68421
51 1OGX EQU 0.0157 0.40149 3.81679
52 3TDC 0EU 0.001836 0.46982 4.21053
53 4MRP GSH 0.02247 0.43188 4.21053
54 1DKF OLA 0.006629 0.41915 4.21053
55 3ETG GWD 0.01039 0.40631 4.21053
56 2IF8 ADP 0.02768 0.40465 4.21053
57 5GNX BGC 0.03186 0.403 4.21053
58 2W9S TOP 0.03223 0.40329 4.34783
59 2WEL K88 0.01535 0.42053 4.73684
60 2WKQ FMN 0.004597 0.41518 4.73684
61 5EY0 GTP 0.01364 0.41204 4.73684
62 4DNJ ANN 0.0175 0.4097 4.73684
63 2Q8C AKG 0.02513 0.40957 4.73684
64 5FWE OGA 0.02555 0.40854 4.73684
65 5LY2 OGA 0.02372 0.40848 4.73684
66 2VN9 GVD 0.02071 0.40701 4.73684
67 4TQ3 GPP 0.0144 0.40696 4.73684
68 5KO1 6UY 0.01321 0.40151 4.73684
69 1Q3A NGH 0.01186 0.41102 4.84848
70 4BXF AKG 0.01165 0.42647 5.26316
71 4BLW AMP 0.01417 0.42599 5.26316
72 2YJD YJD 0.004472 0.42316 5.26316
73 4D4U FUC NDG GAL FUC 0.01583 0.41888 5.26316
74 4J24 EST 0.01093 0.41274 5.26316
75 1X9Q FLU 0.02724 0.40093 5.26316
76 2PR5 FMN 0.01 0.4003 5.30303
77 2HFK E4H 0.01627 0.41672 5.78947
78 3B99 U51 0.01136 0.41598 5.78947
79 4GNC ASO 0.02077 0.41573 5.78947
80 3OPT AKG 0.0313 0.40362 5.78947
81 4Y3O OGA 0.038 0.40093 5.78947
82 1EPB REA 0.00331 0.42916 6.09756
83 3N7S 3N7 0.03337 0.4081 6.25
84 4Z1D PEP 0.001842 0.47148 6.31579
85 3FAL REA 0.007386 0.4252 6.31579
86 2PZI AXX 0.007475 0.4207 6.31579
87 4MLN ODV 0.01635 0.41661 6.31579
88 1NSA BEN 0.008491 0.41344 6.31579
89 2VOT NHV 0.01254 0.40611 6.31579
90 1XMY ROL 0.02621 0.40179 6.31579
91 4Y0X ADP 0.01655 0.40041 6.31579
92 4XBT 3ZQ 0.01716 0.40327 6.45161
93 4B1M FRU FRU 0.00555 0.44193 6.48649
94 1I06 TZL 0.00492 0.44374 6.66667
95 4D1J DGJ 0.009412 0.42995 6.84211
96 4YMJ 4EJ 0.01407 0.4227 6.84211
97 5JZJ AN2 0.003986 0.42159 6.84211
98 3DLS ADP 0.0177 0.40262 6.84211
99 1QY1 PRZ 0.005771 0.40426 6.89655
100 1RL4 BL5 0.03464 0.40402 6.91489
101 2YIP YIO 0.006345 0.43973 7.24638
102 4B1L FRU 0.0009456 0.48277 7.27273
103 3CV2 OXL 0.01138 0.42492 7.36842
104 5BVS EIC 0.009367 0.40839 7.57576
105 3T50 FMN 0.006291 0.40919 7.8125
106 3SUT OAN 0.01673 0.40765 7.89474
107 4DC2 ADE 0.03049 0.40274 7.89474
108 5C1M OLC 0.01205 0.44819 8
109 2XN3 ID8 0.01265 0.42444 8.42105
110 3ZJX BOG 0.02008 0.4137 8.42105
111 3HPY MCT 0.02643 0.4057 8.42105
112 4YFB PAC 0.0174 0.40298 8.42105
113 1I82 BGC BGC 0.02567 0.40782 8.46561
114 1SGJ OAA 0.0006187 0.49892 8.94737
115 2EAE FUL 0.01922 0.41398 8.94737
116 4BCM T7Z 0.03291 0.4007 8.94737
117 3ZXE PGZ 0.02787 0.40146 9.02256
118 2Y9G LAT 0.005562 0.43353 9.33333
119 2Y9G LBT 0.005562 0.43353 9.33333
120 4A38 BZS 0.01532 0.4206 9.47368
121 1I7E IBS 0.01451 0.41899 9.47368
122 3T7V MD0 0.01166 0.42427 10
123 1CHM CMS 0.02909 0.40486 10
124 3CMJ SRT 0.02173 0.40296 10
125 1Y75 NAG 0.02585 0.4021 10.1695
126 5JSP DQY 0.01782 0.41464 10.5263
127 1POT SPD 0.03107 0.40435 10.5263
128 4R78 AMP 0.02796 0.40036 10.5263
129 3SAO NKN 0.006436 0.42816 10.625
130 3SAO DBH 0.02696 0.41316 10.625
131 3GGF GVD 0.01453 0.40309 10.9635
132 5T9C G3P 0.02511 0.40372 11.0526
133 3FYP PEP 0.002997 0.45699 11.5789
134 5HCN DAO 0.01528 0.41815 11.5789
135 1F52 ADP 0.01276 0.4095 11.5789
136 3A51 VDY 0.01634 0.4043 11.5789
137 5TVM PUT 0.005128 0.43784 11.7647
138 3TL1 JRO 0.01088 0.42583 11.9497
139 1J78 OLA 0.0109 0.41639 12.6316
140 4WOE ADP 0.01862 0.41512 12.6316
141 4S00 AKR 0.02775 0.40092 12.6316
142 5VGS 9A4 0.003178 0.45235 12.7389
143 5VGS 9A7 0.005753 0.44124 12.7389
144 1OYF MHN 0.007988 0.43538 14.0496
145 2X05 X05 0.003578 0.4361 14.2105
146 3QP8 HL0 0.01197 0.40347 14.6739
147 4BFM ANP 0.002393 0.42395 14.7368
148 3RET PYR 0.009262 0.41231 14.8515
149 3RET SAL 0.009262 0.41231 14.8515
150 2V7O DRN 0.01049 0.42202 17.8947
151 4Q0K GA3 0.01178 0.40739 17.9012
152 3GC0 AMP 0.01534 0.40563 18.4211
153 2E40 LGC 0.01528 0.41965 18.9474
154 2UW1 GVM 0.0115 0.42662 21.0526
155 3HQR OGA 0.007914 0.4195 41.1765
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