Receptor
PDB id Resolution Class Description Source Keywords
4LA7 1.98 Å EC: 3.1.3.16 X-RAY CRYSTAL STRUCTURE OF THE PYL2-QUINABACTIN-HAB1 TERNARY ARABIDOPSIS THALIANA PYL2 HAB1 PP2C INHIBITION HYDROLASE-RECEPTOR-INHIBITOR CO
Ref.: ACTIVATION OF DIMERIC ABA RECEPTORS ELICITS GUARD C CLOSURE, ABA-REGULATED GENE EXPRESSION, AND DROUGHT TOLERANCE. PROC.NATL.ACAD.SCI.USA V. 110 12132 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A1O A:201;
Valid;
none;
ic50 = 267 nM
372.481 C20 H24 N2 O3 S CCCN1...
MG B:604;
B:601;
B:605;
B:602;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
GOL B:603;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ACT A:202;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LA7 1.98 Å EC: 3.1.3.16 X-RAY CRYSTAL STRUCTURE OF THE PYL2-QUINABACTIN-HAB1 TERNARY ARABIDOPSIS THALIANA PYL2 HAB1 PP2C INHIBITION HYDROLASE-RECEPTOR-INHIBITOR CO
Ref.: ACTIVATION OF DIMERIC ABA RECEPTORS ELICITS GUARD C CLOSURE, ABA-REGULATED GENE EXPRESSION, AND DROUGHT TOLERANCE. PROC.NATL.ACAD.SCI.USA V. 110 12132 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4LA7 ic50 = 267 nM A1O C20 H24 N2 O3 S CCCN1c2ccc....
2 3KB3 - A8S C15 H20 O4 CC1=CC(=O)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4LA7 ic50 = 267 nM A1O C20 H24 N2 O3 S CCCN1c2ccc....
2 3KB3 - A8S C15 H20 O4 CC1=CC(=O)....
3 3UJL - A8S C15 H20 O4 CC1=CC(=O)....
4 3NMV - 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: A1O; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 A1O 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LA7; Ligand: A1O; Similar sites found: 50
This union binding pocket(no: 1) in the query (biounit: 4la7.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1T27 PCW 0.001845 0.43767 2.59067
2 1ZDT PEF 0.005021 0.40245 2.90456
3 5EW9 5VC 0.01597 0.42643 3.10881
4 4ZOM 4Q3 0.008613 0.40503 3.11111
5 3IX8 TX3 0.001407 0.42323 3.46821
6 5SWI BMA 0.03017 0.40582 3.62694
7 5AZC PGT 0.03113 0.40549 3.62694
8 2JBM SRT 0.01616 0.406 3.67893
9 1P4A PCP 0.01102 0.40324 4.14508
10 4QMN DB8 0.00746 0.40439 4.66321
11 5AIG VPR 0.01398 0.41301 4.8
12 3LE7 ADE 0.03218 0.40726 4.98084
13 4OPC PGT 0.01086 0.43689 5.13595
14 4OPC FDA 0.009589 0.4365 5.13595
15 4DOL PLM 0.001245 0.44603 5.18135
16 2OVD DAO 0.03547 0.40132 5.49451
17 3PUR 2HG 0.02878 0.40741 5.69948
18 5ML3 DL3 0.006752 0.40844 6.04027
19 1EPB REA 0.00229 0.43819 6.09756
20 1QFT HSM 0.003245 0.43121 6.28571
21 3TDC 0EU 0.001094 0.53439 6.34441
22 4CCW VKC 0.04159 0.40004 6.68896
23 5VCV 1N1 0.003713 0.40103 6.73575
24 1RL4 BL5 0.02582 0.42894 6.91489
25 1DZK PRZ 0.01083 0.40701 7.00637
26 2YIP YIO 0.009951 0.43127 7.24638
27 5BVE 4VG 0.01419 0.41137 7.25389
28 4J8T DOG 0.01297 0.40338 8.0292
29 5JFS 6K0 0.006709 0.41067 8.76623
30 4BCN T9N 0.01556 0.40316 8.80829
31 4Q0L V14 0.004854 0.40001 9.12547
32 2ZHL NAG GAL GAL NAG 0.01168 0.41286 9.45946
33 2A1L PCW 0.001719 0.44001 9.84456
34 5LX9 OLB 0.01097 0.41038 9.85915
35 1YUC EPH 0.002024 0.42283 10.3627
36 1ZDU P3A 0.002128 0.41599 10.3627
37 3SAO NKN 0.0001664 0.41809 10.625
38 3G5N PB2 0.02449 0.41147 11.399
39 3E8T UQ8 0.01637 0.40582 11.399
40 1J78 OLA 0.01647 0.40355 12.4352
41 2VWA PTY 0.00116 0.48787 12.8713
42 3QP6 HL6 0.01405 0.40527 13.9896
43 4XIZ LPP 0.00461 0.41071 14.2857
44 1B4N GUA 0.008324 0.43543 15.0259
45 2A19 ANP 0.02054 0.40469 15.4286
46 4MNS 2AX 0.0001177 0.49448 15.7233
47 5IXG OTP 0.007718 0.41378 16.568
48 2CB8 MYA 0.03089 0.40553 19.5402
49 1W6P NDG GAL 0.02096 0.40784 21.6418
50 4PSB GA3 0.0001037 0.48047 22.5806
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