Receptor
PDB id Resolution Class Description Source Keywords
3KDJ 1.88 Å EC: 3.1.3.16 COMPLEX STRUCTURE OF (+)-ABA-BOUND PYL1 AND ABI1 ARABIDOPSIS THALIANA ABA PYL1 ABI1 ABSCISIC ACID SIGNALING PATHWAY CELL MEMBRHYDROLASE MAGNESIUM MANGANESE METAL-BINDING NUCLEUS PRPHOSPHATASE HYDROLASE-HORMONE RECEPTOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE MECHANISM OF ABSCISIC SIGNALING BY PYL PROTEINS NAT.STRUCT.MOL.BIOL. V. 16 1230 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A8S A:222;
Valid;
none;
submit data
264.317 C15 H20 O4 CC1=C...
MN B:435;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KDJ 1.88 Å EC: 3.1.3.16 COMPLEX STRUCTURE OF (+)-ABA-BOUND PYL1 AND ABI1 ARABIDOPSIS THALIANA ABA PYL1 ABI1 ABSCISIC ACID SIGNALING PATHWAY CELL MEMBRHYDROLASE MAGNESIUM MANGANESE METAL-BINDING NUCLEUS PRPHOSPHATASE HYDROLASE-HORMONE RECEPTOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE MECHANISM OF ABSCISIC SIGNALING BY PYL PROTEINS NAT.STRUCT.MOL.BIOL. V. 16 1230 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3KDJ - A8S C15 H20 O4 CC1=CC(=O)....
2 3JRQ - A8S C15 H20 O4 CC1=CC(=O)....
3 3NMN - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
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: 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 : 3KDJ; Ligand: A8S; Similar sites found: 122
This union binding pocket(no: 1) in the query (biounit: 3kdj.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RJD TFP 0.001481 0.46827 None
2 3KFF XBT 0.02205 0.40333 1.85185
3 4XIZ LPP 0.007987 0.41566 2.35294
4 2A3I C0R 0.005493 0.40839 2.37154
5 4I3G BGC 0.0142 0.40866 2.47525
6 2YIP YIO 0.007978 0.43273 2.89855
7 3RE4 TO1 0.005676 0.41132 2.9703
8 4YZC STU 0.01181 0.41232 3.16456
9 4Y0X ADP 0.009241 0.40548 3.48101
10 1HG4 LPP 0.009915 0.40492 3.58423
11 3TDC 0EU 0.003163 0.48371 3.79747
12 4UBS DIF 0.02178 0.40685 3.81679
13 1ZDU P3A 0.002661 0.4289 3.9604
14 3WCA FPS 0.004222 0.42436 3.9604
15 2PZI AXX 0.009098 0.40971 3.9604
16 5F5N 5VD 0.01318 0.40209 3.9604
17 5TFZ 7BC 0.01388 0.40916 4
18 5AVF TAU 0.006987 0.42396 4.28016
19 5IXK 6EW 0.00404 0.40554 4.38596
20 2YJD YJD 0.001761 0.43415 4.45545
21 2I0G I0G 0.01049 0.4257 4.45545
22 5FQK 6NT 0.01246 0.41905 4.45545
23 4J26 EST 0.006057 0.41804 4.45545
24 2WL9 MBD 0.01736 0.40936 4.45545
25 1XMY ROL 0.01652 0.4054 4.45545
26 2E56 MYR 0.001932 0.44106 4.86111
27 3AQT RCO 0.01089 0.42363 4.89796
28 5L7G 6QE 0.003602 0.41814 4.91803
29 2A1L PCW 0.005707 0.43307 4.9505
30 1GEG GLC 0.0283 0.40538 5.07812
31 1C1L GAL BGC 0.01531 0.40853 5.10949
32 5T7I LAT NAG GAL 0.01879 0.40918 5.16129
33 4JHG ZEA 0.002252 0.413 5.35714
34 5FWE OGA 0.01123 0.42038 5.37975
35 2YMZ LAT 0.001164 0.45818 5.38462
36 3WV6 GAL GLC 0.001569 0.4497 5.44554
37 4YMJ 4EJ 0.005391 0.43761 5.44554
38 1Z03 OCH 0.01309 0.41493 5.44554
39 5L8N 6RQ 0.02002 0.40251 5.46875
40 1I06 TZL 0.00441 0.43901 5.55556
41 4WVW SLT 0.004926 0.43756 5.55556
42 5MEX SZZ 0.01927 0.40243 5.59006
43 3V49 PK0 0.008274 0.4055 5.6391
44 2E40 LGC 0.01437 0.41355 5.6962
45 2HZQ STR 0.02352 0.40402 5.74713
46 2B4B B33 0.006837 0.43139 5.84795
47 2AX9 BHM 0.01368 0.41236 5.85938
48 3KO0 TFP 0.008325 0.43106 5.94059
49 1DKF OLA 0.003642 0.4241 5.94059
50 4IV9 TSR 0.01823 0.40573 5.94059
51 4X8D AVI 0.01615 0.41536 6.01266
52 3R4Z GLA 0.01751 0.40996 6.32911
53 2VDY HCY 0.02 0.407 6.32911
54 2DW7 SRT 0.01576 0.40641 6.43564
55 3Q8G PEE 0.03085 0.40525 6.43564
56 5CHR 4NC 0.01849 0.40998 6.56934
57 1QV1 CZH 0.01065 0.4049 6.66667
58 5BTX CMP 0.006846 0.42004 6.84932
59 3NJ4 AFX 0.03702 0.42625 6.93069
60 1J78 OLA 0.0123 0.40816 6.93069
61 4DOL PLM 0.005783 0.40725 6.93069
62 4BPZ GLC BGC BGC 0.01697 0.4048 6.93069
63 4XH0 ADP 0.02247 0.40266 6.93069
64 4XBT FLC 0.002184 0.42583 7.09677
65 4XBT 3ZQ 0.002218 0.42554 7.09677
66 2OVD DAO 0.006974 0.43228 7.14286
67 2ZCQ B65 0.01208 0.41769 7.16724
68 5AZC PGT 0.04516 0.40961 7.33333
69 1ZB6 GST 0.001593 0.44341 7.49186
70 1Z6K OAA 0.02009 0.40448 7.50853
71 1OGX EQU 0.003193 0.40128 7.63359
72 4LH7 1X8 0.01522 0.41492 7.91139
73 1T27 PCW 0.001307 0.46219 7.92079
74 3NW7 LGV 0.02206 0.40614 7.92079
75 5LX9 OLB 0.009024 0.40596 8.09859
76 3BPX SAL 0.01109 0.42578 8.10811
77 5BVS EIC 0.003334 0.42171 8.33333
78 3X27 TRP 0.01589 0.41278 8.41584
79 3G5N PB2 0.01898 0.40928 8.5443
80 1JGS SAL 0.004349 0.4437 8.69565
81 5XNA SHV 0.02334 0.40531 8.69565
82 3SAO NKN 0.001558 0.40181 9.375
83 5UGW GSH 0.0001289 0.51647 9.40594
84 2Q4X HMH 0.01455 0.41419 9.40594
85 3B00 16A 0.01419 0.40451 9.55882
86 1SR7 MOF 0.007419 0.41589 9.90099
87 4OAR 2S0 0.004391 0.41079 9.90099
88 1YKD CMP 0.004647 0.40326 9.90099
89 5DXG EST 0.007988 0.41238 9.96169
90 5DX3 EST 0.009378 0.40909 9.96169
91 3D78 NBB 0.01822 0.42051 10.084
92 5LPZ ADP 0.008347 0.40024 10.1266
93 4MGA 27L 0.0182 0.41502 10.1961
94 4MGD 27N 0.0106 0.40274 10.1961
95 2BJ4 OHT 0.003655 0.41423 10.3175
96 4TV1 36M 0.001489 0.46298 10.3586
97 3UUA 0CZ 0.01002 0.41182 10.3586
98 1ZGA HMK 0.002204 0.40305 10.396
99 2VWA PTY 0.001787 0.46597 10.8911
100 5TVM PUT 0.01449 0.41754 10.8911
101 2Q8H TF4 0.008269 0.4251 11.0759
102 4LSJ LSJ 0.006833 0.40426 11.3861
103 5W3Y IHP 0.01836 0.40311 12.3762
104 5W3X IHP 0.0193 0.40202 12.3762
105 5M8T 0TR 0.02466 0.40084 12.6582
106 1EPB REA 0.00151 0.43715 12.8049
107 5H9Q TD2 0.002422 0.45284 12.9032
108 5AHS COA 0.008929 0.40617 13.3663
109 5KEW 6SB 0.0165 0.41207 13.8889
110 4QDC ASD 0.004165 0.40044 14.3564
111 5OO5 UUA 0.006933 0.40741 14.5161
112 3IX8 TX3 0.008519 0.40643 15.0289
113 2E2R 2OH 0.00806 0.41782 15.8416
114 4N14 WR7 0.001059 0.4823 17.3267
115 3TL1 JRO 0.005996 0.43222 18.239
116 4OMJ 2TX 0.01249 0.40677 19.3069
117 4Q0K GA3 0.003584 0.40114 19.3069
118 4PSB GA3 0.0003769 0.47751 20.7921
119 3G08 FEE 0.0184 0.41618 21.2121
120 5N8V KZZ 0.01303 0.41052 23.1884
121 4P6X HCY 0.006697 0.40285 23.7624
122 4REI 3MV 0.005034 0.43695 26.4901
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