Receptor
PDB id Resolution Class Description Source Keywords
3NMV 2.1 Å EC: 3.1.3.16 CRYSTAL STRUCTURE OF PYRABACTIN-BOUND ABSCISIC ACID RECEPTOR MUTANT A93F IN COMPLEX WITH TYPE 2C PROTEIN PHOSPHATASE ABI ARABIDOPSIS THALIANA PYL2 PYRABACTIN ABSCISIC ACID RECEPTOR HELIX-GRIP FOLD TPROTEIN PHOSPHATASE PROTEIN BINDING
Ref.: IDENTIFICATION AND MECHANISM OF ABA RECEPTOR ANTAGO NAT.STRUCT.MOL.BIOL. V. 17 1102 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG B:424;
B:425;
B:426;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
PYV A:900;
Valid;
none;
submit data
377.256 C16 H13 Br N2 O2 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3NMV 2.1 Å EC: 3.1.3.16 CRYSTAL STRUCTURE OF PYRABACTIN-BOUND ABSCISIC ACID RECEPTOR MUTANT A93F IN COMPLEX WITH TYPE 2C PROTEIN PHOSPHATASE ABI ARABIDOPSIS THALIANA PYL2 PYRABACTIN ABSCISIC ACID RECEPTOR HELIX-GRIP FOLD TPROTEIN PHOSPHATASE PROTEIN BINDING
Ref.: IDENTIFICATION AND MECHANISM OF ABA RECEPTOR ANTAGO NAT.STRUCT.MOL.BIOL. V. 17 1102 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3UJL - A8S C15 H20 O4 CC1=CC(=O)....
2 3NMV - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
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: PYV; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PYV 1 1
2 P2M 0.553846 0.927273
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NMV; Ligand: PYV; Similar sites found: 62
This union binding pocket(no: 1) in the query (biounit: 3nmv.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RJD TFP 0.0005512 0.48811 None
2 3AQT RCO 0.01697 0.40884 1.22449
3 5L7G 6QE 0.002661 0.43178 2.24719
4 1Z6K OAA 0.005344 0.43313 2.80899
5 4HN1 TYD 0.006832 0.41585 2.80899
6 3CHT 4NB 0.02191 0.40352 2.80899
7 5KLP IHP 0.01299 0.40251 2.80899
8 4MG9 27K 0.003697 0.43874 3.37079
9 4MGA 27L 0.01797 0.41227 3.37079
10 3UUA 0CZ 0.01023 0.40747 3.37079
11 3UUD EST 0.009403 0.4012 3.37079
12 2VK2 GZL 0.02172 0.40056 3.37079
13 2BHW NEX 0.03371 0.40776 3.44828
14 5MEX SZZ 0.01477 0.41426 4.03727
15 3NJQ NJQ 0.008823 0.41972 4.14508
16 2CIX CEJ 0.01266 0.4115 4.34783
17 5F5N 5VD 0.01074 0.4024 4.49827
18 5AAV GW5 0.03322 0.41012 4.7619
19 4X8D AVI 0.01656 0.40903 5.05618
20 5F3I 5UJ 0.04069 0.40493 5.05618
21 1MID LAP 0.008227 0.412 5.49451
22 3TDC 0EU 0.002592 0.41466 5.55556
23 4MRP GSH 0.02532 0.41188 5.55556
24 2YJD YJD 0.004529 0.4116 5.61798
25 5W3X IHP 0.01324 0.40632 5.61798
26 5FLJ QUE 0.009621 0.40625 6.17978
27 3GM5 CIT 0.01498 0.40607 7.54717
28 2GBB CIT 0.003004 0.4379 7.69231
29 1DKF OLA 0.007188 0.40651 8.08511
30 4OMJ 2TX 0.01092 0.41614 8.27338
31 3O01 DXC 0.001401 0.44203 8.42697
32 4V3I ASP LEU THR ARG PRO 0.02249 0.40361 8.42697
33 1JGS SAL 0.008727 0.40456 8.69565
34 3N7S 3N7 0.01695 0.40421 9.375
35 1SGJ OAA 0.002109 0.43588 9.55056
36 1KYA XYD 0.01093 0.41177 9.55056
37 3R9V DXC 0.02252 0.40209 9.55056
38 4IA6 EIC 0.004597 0.43828 9.5679
39 3SAO NKN 0.01211 0.40398 10.625
40 3R4Z GLA 0.006894 0.42772 10.6742
41 3CMJ SRT 0.0141 0.41276 10.6742
42 5A3T MMK 0.01241 0.41107 10.6742
43 2XDQ MGX 0.01014 0.40605 10.6742
44 1YOK P6L 0.004071 0.44015 11.236
45 2IDO TMP 0.02091 0.40568 12.0482
46 2VFK AMP 0.01063 0.41923 12.1951
47 2VWA PTY 0.001011 0.47642 12.8713
48 1J78 OLA 0.001608 0.47311 13.4831
49 3TL1 JRO 0.005219 0.4312 13.8365
50 2GJ5 VD3 0.02095 0.40688 14.8148
51 1ZGA HMK 0.005643 0.41543 16.8539
52 1RQH PYR 0.02006 0.40475 18.2099
53 2F62 12M 0.01603 0.40332 18.6335
54 2F67 12B 0.01703 0.4016 18.6335
55 3KO0 TFP 0.005837 0.43226 18.8119
56 1YKD CMP 0.002963 0.41336 20.7865
57 4MNS 2AX 0.00004977 0.54591 22.0126
58 2UW1 GVM 0.009695 0.41984 22.4719
59 1RL4 BL5 0.02348 0.40886 22.8723
60 5NTW 98N 0.01864 0.40389 25
61 5DJT FMN 0.008151 0.40425 26.2295
62 5TVM PUT 0.01363 0.41154 28.2353
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