Receptor
PDB id Resolution Class Description Source Keywords
3JRS 2.05 Å EC: 3.1.3.16 CRYSTAL STRUCTURE OF (+)-ABA-BOUND PYL1 ARABIDOPSIS THALIANA PLANT HORMONE RECEPTOR ABSCISIC ACID PYL1 HORMONE RECEPTO
Ref.: STRUCTURAL BASIS OF ABSCISIC ACID SIGNALLING NATURE V. 462 609 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A8S A:1;
B:2;
C:3;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 52 uM
264.317 C15 H20 O4 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3JRS 2.05 Å EC: 3.1.3.16 CRYSTAL STRUCTURE OF (+)-ABA-BOUND PYL1 ARABIDOPSIS THALIANA PLANT HORMONE RECEPTOR ABSCISIC ACID PYL1 HORMONE RECEPTO
Ref.: STRUCTURAL BASIS OF ABSCISIC ACID SIGNALLING NATURE V. 462 609 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3NEF - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
2 3JRS Kd = 52 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 : 3JRS; Ligand: A8S; Similar sites found: 79
This union binding pocket(no: 1) in the query (biounit: 3jrs.bio3) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VWA PTY 0.002927 0.44867 None
2 4RJD TFP 0.002932 0.44782 None
3 4JHG ZEA 0.002793 0.42092 None
4 5A7C 5D4 0.01778 0.41272 None
5 3KO0 TFP 0.01725 0.40584 None
6 4K55 H6P 0.01796 0.40528 None
7 1GEG GLC 0.004922 0.41883 2.40385
8 5CQG 55C 0.02364 0.40123 2.40385
9 3AQT RCO 0.008953 0.42689 2.44898
10 3ZJQ NCA 0.01786 0.40018 2.5641
11 5TVI MYR 0.003374 0.45535 3.26087
12 2YJD YJD 0.002174 0.42574 3.75
13 4UBS DIF 0.01127 0.42193 3.81679
14 3WCA FPS 0.002147 0.44565 3.84615
15 4YRD 3IT 0.01052 0.41617 3.84615
16 3SAO NKN 0.004855 0.41425 3.84615
17 3HYW DCQ 0.0216 0.40637 3.84615
18 1UZ4 IFL 0.01586 0.4028 3.84615
19 3G4G D71 0.009214 0.40185 3.84615
20 1XMY ROL 0.003331 0.43571 4.32692
21 2I0G I0G 0.0162 0.42298 4.32692
22 1XM4 PIL 0.004892 0.41832 4.32692
23 5FQK 6NT 0.01236 0.41369 4.32692
24 1XMU ROF 0.005883 0.41046 4.32692
25 4EE7 PIS 0.02447 0.40477 4.32692
26 4JZX 476 0.006552 0.40449 4.32692
27 3P9T TCL 0.01249 0.40332 4.32692
28 1YMT DR9 0.01612 0.40315 4.32692
29 4MPO AMP 0.008551 0.41574 4.57516
30 1JGS SAL 0.003394 0.43372 4.80769
31 2HFU MEV 0.01188 0.41535 4.80769
32 2WW2 SWA 0.01157 0.40883 4.80769
33 2GBB CIT 0.002251 0.44403 5.28846
34 2WSB NAD 0.02317 0.40856 5.28846
35 2Q8H TF4 0.02698 0.40352 5.28846
36 1I06 TZL 0.01584 0.4069 5.55556
37 3G58 988 0.002988 0.43299 5.76923
38 1DKF OLA 0.00456 0.41549 5.76923
39 1ZGA HMK 0.01003 0.40379 5.88235
40 3Q8G PEE 0.03529 0.40809 6.25
41 5CHR 4NC 0.009002 0.423 6.56934
42 3O01 DXC 0.0007387 0.49654 6.73077
43 3GL0 HXX 0.0063 0.4132 6.73077
44 4DOL PLM 0.004675 0.40461 6.73077
45 3TL1 JRO 0.003977 0.43714 6.91824
46 2IDO TMP 0.004975 0.44052 6.98925
47 5L6G XYP 0.006503 0.43017 7.21154
48 4MRP GSH 0.03298 0.41129 7.21154
49 1UOU CMU 0.009874 0.40023 7.21154
50 4TV1 36M 0.001456 0.45906 7.69231
51 4MG9 27K 0.006676 0.42582 7.69231
52 4MGA 27L 0.02051 0.41004 7.69231
53 2BJ4 OHT 0.002261 0.40379 7.69231
54 5HCF BGC 0.02838 0.40012 7.69231
55 3BPX SAL 0.008955 0.42737 8.10811
56 5EY0 GTP 0.008416 0.41153 8.65385
57 3N7S 3N7 0.00493 0.44842 8.69565
58 5UGW GSH 0.0001674 0.50787 9.13461
59 1SR7 MOF 0.005412 0.42941 9.61539
60 1YKD CMP 0.001894 0.42094 9.61539
61 4OAR 2S0 0.002286 0.40339 9.61539
62 4BPZ GLC BGC BGC 0.009474 0.41346 10.0962
63 5TVM PUT 0.01111 0.41822 10.5769
64 1U25 IHS 0.01586 0.41601 10.5769
65 2WOR 2AN 0.01962 0.40875 11
66 3B00 16A 0.007173 0.41485 11.5385
67 5N8V KZZ 0.01398 0.40516 11.5942
68 5W3Y IHP 0.0129 0.41139 12.0192
69 1ZPD CIT 0.01828 0.41187 12.5
70 2Q1H AS4 0.007457 0.40599 12.5
71 5AHS COA 0.004804 0.41446 12.9808
72 4OYA 1VE 0.03388 0.41416 13.9423
73 5MWE TCE 0.01958 0.40223 14.2857
74 3E8T UQ8 0.04483 0.40345 14.9038
75 2E2R 2OH 0.01047 0.41932 15.3846
76 4Q0K GA3 0.009679 0.40063 21.6049
77 4P6X HCY 0.01065 0.40083 23.0769
78 4ZGM 32M 0.01179 0.42603 25.8065
79 4REI 3MV 0.01343 0.41183 26.4901
Pocket No.: 2; Query (leader) PDB : 3JRS; Ligand: A8S; Similar sites found: 132
This union binding pocket(no: 2) in the query (biounit: 3jrs.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5MGJ 7MX 0.01364 0.42993 None
2 3S0E EOL 0.00575 0.41867 None
3 1C1L GAL BGC 0.01249 0.41631 None
4 4JP3 CIT 0.01032 0.41067 None
5 2F2T 5IQ 0.02614 0.40424 None
6 3T50 FMN 0.007522 0.40244 None
7 3CBC DBS 0.02913 0.40058 None
8 1SLT NDG GAL 0.01183 0.41636 1.44231
9 3KFF ZBT 0.01408 0.41681 1.85185
10 3KFF XBT 0.01408 0.41681 1.85185
11 1Y4C GLC GLC 0.01635 0.40907 1.92308
12 4Q0L V14 0.006185 0.40458 1.92308
13 5EOB 5QQ 0.02386 0.40449 1.92308
14 5DKK FMN 0.008375 0.4004 1.92308
15 5L8N 6RQ 0.0142 0.41544 2.34375
16 4D1J DGJ 0.006333 0.43655 2.40385
17 1W31 SHO 0.0202 0.40964 2.40385
18 4TWL ASC 0.02048 0.40839 2.40385
19 2VDY HCY 0.02313 0.4072 2.40385
20 5B2E MQG 0.01144 0.40114 2.40385
21 5FS0 5JC 0.0006878 0.47797 2.88462
22 1GVE CIT 0.01764 0.41293 2.88462
23 3RE4 TO1 0.007512 0.40948 2.88462
24 5LX9 OLB 0.0102 0.40708 2.88462
25 1ZTH ADP 0.02007 0.4006 2.88462
26 4XBT 3ZQ 0.003175 0.42252 3.22581
27 4XBT FLC 0.003469 0.42081 3.22581
28 3DX5 DHB 0.007938 0.42034 3.36538
29 2VPN 4CS 0.02001 0.41002 3.36538
30 2PZI AXX 0.01178 0.40794 3.36538
31 4Y0X ADP 0.01428 0.40025 3.36538
32 1I82 BGC BGC 0.008596 0.43057 3.7037
33 4J26 EST 0.01156 0.40832 3.75
34 4J24 EST 0.0142 0.40405 3.75
35 4AGS GSH 0.01443 0.41625 3.84615
36 1I7E IBS 0.0172 0.41213 3.84615
37 5KDX GAL TNR 0.02198 0.40981 3.84615
38 2E40 LGC 0.02035 0.40903 3.84615
39 1ZDU P3A 0.001383 0.40653 3.84615
40 5XKR BZE 0.0196 0.40111 3.84615
41 2VFK AMP 0.01089 0.41987 3.90244
42 1XZ3 ICF 0.009628 0.40957 4.02299
43 3ZCB ATP 0.009437 0.40864 4.0404
44 4URG C2E 0.02021 0.40866 4.19162
45 5LE1 6UW 0.01417 0.408 4.32692
46 4C2W ANP 0.01578 0.40573 4.32692
47 3HAV ATP 0.02606 0.4046 4.32692
48 3DM0 GLC GLC 0.0247 0.40003 4.32692
49 4MA6 28E 0.002373 0.45659 4.80769
50 5LY1 PPI 0.005144 0.43084 4.80769
51 4GYI ADP 0.00779 0.41651 4.80769
52 5FWE OGA 0.01874 0.4122 4.80769
53 4HN1 TYD 0.0145 0.40753 4.80769
54 3M0J OAF 0.0169 0.40427 4.80769
55 4YS9 MAL 0.01963 0.40107 4.80769
56 5I8F ML1 0.00704 0.42289 4.84848
57 1DZT ATY 0.02012 0.40802 4.91803
58 2OVD DAO 0.00849 0.42978 4.94506
59 5T7I LAT NAG GAL 0.01725 0.41369 5.16129
60 4YMJ 4EJ 0.006527 0.43653 5.28846
61 4H6B 10Y 0.01301 0.41406 5.28846
62 4X8D AVI 0.01797 0.41362 5.28846
63 3SHR CMP 0.01092 0.41356 5.28846
64 4H6B 10X 0.01537 0.41041 5.28846
65 3AVS OGA 0.02226 0.40231 5.28846
66 5M8T 0TR 0.02831 0.40109 5.28846
67 4FXQ G9L 0.03076 0.40107 5.28846
68 1EPB REA 0.001578 0.44029 5.4878
69 4WVW SLT 0.005532 0.43661 5.55556
70 5NFB 8VT 0.01244 0.41839 5.68182
71 3BRN SRO 0.01226 0.42136 5.73248
72 1QY1 PRZ 0.006009 0.40014 5.74713
73 3B99 U51 0.0045 0.43238 5.76923
74 1V2A GTS 0.0094 0.4268 5.76923
75 3FAL REA 0.008566 0.41873 5.76923
76 3WG3 A2G GAL NAG FUC 0.02094 0.40898 5.76923
77 2V7O DRN 0.01652 0.40885 5.76923
78 3RGA LSB 0.009375 0.40509 5.76923
79 1Y75 NAG 0.01353 0.4132 5.9322
80 3NX2 FER 0.01921 0.4104 5.95238
81 1OGX EQU 0.00499 0.42153 6.10687
82 2WEL K88 0.01901 0.41116 6.25
83 2DW7 SRT 0.01764 0.40741 6.25
84 2WA4 069 0.01266 0.40644 6.25
85 2VN9 GVD 0.02477 0.4041 6.25
86 2OCI TYC 0.02758 0.40359 6.25
87 1DZK PRZ 0.01115 0.40165 6.36943
88 4XR8 MAL 0.02467 0.40006 6.53266
89 4YLZ LAT NAG GAL 0.02341 0.40739 6.53595
90 5KO1 6UY 0.00731 0.41001 6.73077
91 1J78 OLA 0.01423 0.40529 6.73077
92 1OBB MAL 0.03191 0.40036 6.73077
93 3GM5 CIT 0.01398 0.41576 6.91824
94 2HFK E4H 0.007847 0.42989 7.21154
95 5DJ5 GR2 0.007745 0.42537 7.21154
96 4CCN OGA 0.02793 0.40227 7.21154
97 1Z6K OAA 0.02573 0.40037 7.50853
98 3UUA 0CZ 0.0161 0.40531 7.69231
99 5DZT AMP 0.03045 0.40117 7.69231
100 3H4Z GLC GLC 0.02349 0.40113 7.69231
101 5DX3 EST 0.01725 0.4 7.69231
102 5I0U DCY 0.01475 0.40717 8
103 4L77 CNL 0.006932 0.42778 8.17308
104 2V95 HCY 0.02064 0.40969 8.35579
105 1LCF OXL 0.02018 0.4037 8.65385
106 3SRV S19 0.008628 0.41046 9.13461
107 3HPY MCT 0.02301 0.40576 9.13461
108 4QM9 CYS 0.00439 0.44564 9.24856
109 1WW5 SGA BGC 0.009057 0.42773 9.375
110 1GT4 UNA 0.00203 0.43531 10.0629
111 1EYE PMM 0.008555 0.41457 10.5769
112 2Z77 NCA 0.01809 0.41118 10.7914
113 1MID LAP 0.01455 0.40745 10.989
114 5J75 6GQ 0.01158 0.40449 11.0577
115 4YZ5 SLT 0.01658 0.41242 11.5385
116 1JG0 UMP 0.02617 0.4045 11.5385
117 5W3X IHP 0.02451 0.40019 12.0192
118 5OO5 UUA 0.008404 0.40726 12.9032
119 3SLS 77D 0.01313 0.40195 12.9808
120 5KEW 6SB 0.009246 0.42866 13.4615
121 3CMJ SRT 0.01725 0.40772 13.4615
122 2YIP YIO 0.01152 0.42728 13.7681
123 4QDF 30Q 0.01002 0.40377 13.9423
124 1YFS ALA 0.01138 0.41742 14.4231
125 3G5N PB2 0.018 0.413 14.4231
126 3BU1 HSM 0.02275 0.40773 14.8649
127 4IA6 EIC 0.01523 0.41809 16.3462
128 2OVW CBI 0.01909 0.40567 16.3462
129 4N14 WR7 0.001829 0.46713 16.8269
130 1XVB BBU 0.009271 0.44164 17.7885
131 4PSB GA3 0.0002029 0.40401 19.7115
132 4B1L FRU 0.003854 0.43796 25.9615
Pocket No.: 3; Query (leader) PDB : 3JRS; Ligand: A8S; Similar sites found: 18
This union binding pocket(no: 3) in the query (biounit: 3jrs.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2XRH NIO 0.0162 0.41162 None
2 3CQL NAG 0.02138 0.40221 2.40385
3 3B6C SDN 0.01589 0.40878 2.88462
4 2REG CHT 0.003836 0.43783 3.84615
5 5F5N 5VD 0.01167 0.40271 3.84615
6 1B4N GUA 0.02355 0.40076 3.84615
7 1Z03 OCH 0.01462 0.41062 5.28846
8 5FU3 BGC BGC BGC 0.01454 0.41368 5.76923
9 5XSS XYP 0.02279 0.40079 5.76923
10 1DRJ RIP 0.0142 0.41397 6.25
11 4B7E OGA 0.02163 0.40232 6.25
12 4URX FK1 0.02825 0.40572 8.65385
13 4LSJ LSJ 0.008804 0.40281 11.0577
14 4J6C STR 0.01953 0.40421 12.5
15 4QDC ASD 0.005998 0.40827 13.9423
16 2FN8 RIP 0.02558 0.40046 14.9038
17 4ZXA H8N 0.005561 0.42689 17.3077
18 2CDO GAL AAL GAL AAL GAL AAL 0.01515 0.40915 20
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