Receptor
PDB id Resolution Class Description Source Keywords
3OJI 1.84 Å NON-ENZYME: SIGNAL_HORMONE X-RAY CRYSTAL STRUCTURE OF THE PY13 -PYRABACTIN COMPLEX ARABIDOPSIS THALIANA ABSCISIC ACID RECEPTOR CRYSTAL PP2C PYL3 PYRABACTIN HORRECEPTOR
Ref.: COMPLEX STRUCTURES OF THE ABSCISIC ACID RECEPTOR PY REVEAL A UNIQUE REGULATORY MECHANISM STRUCTURE V. 20 780 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PYV A:210;
B:210;
Valid;
Valid;
none;
none;
submit data
377.256 C16 H13 Br N2 O2 S c1ccc...
SO4 B:1;
B:2;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OJI 1.84 Å NON-ENZYME: SIGNAL_HORMONE X-RAY CRYSTAL STRUCTURE OF THE PY13 -PYRABACTIN COMPLEX ARABIDOPSIS THALIANA ABSCISIC ACID RECEPTOR CRYSTAL PP2C PYL3 PYRABACTIN HORRECEPTOR
Ref.: COMPLEX STRUCTURES OF THE ABSCISIC ACID RECEPTOR PY REVEAL A UNIQUE REGULATORY MECHANISM STRUCTURE V. 20 780 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 4DSC - A8S C15 H20 O4 CC1=CC(=O)....
2 3OJI - PYV C16 H13 Br 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: 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 : 3OJI; Ligand: PYV; Similar sites found: 92
This union binding pocket(no: 1) in the query (biounit: 3oji.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VWA PTY 0.001337 0.47519 None
2 3S0E EOL 0.001114 0.41264 None
3 3VY6 BGC BGC 0.01279 0.40724 None
4 1ERB ETR 0.01048 0.40071 None
5 2A1L PCW 0.01851 0.406 1.5873
6 5LE1 6UW 0.01577 0.41449 2.1164
7 2OVD DAO 0.01573 0.41553 2.1978
8 4H2W AMP 0.003265 0.42407 2.6455
9 4H2X G5A 0.005003 0.40833 2.6455
10 4H2W 5GP 0.006072 0.4082 2.6455
11 4HN1 TYD 0.01494 0.4052 2.6455
12 4Z3E GAL NGA GLA BGC GAL 0.0248 0.40388 2.6455
13 2YIP YIO 0.008149 0.41438 2.89855
14 4B1L FRU 0.001333 0.46508 3.0303
15 3WV6 GAL BGC 0.002397 0.43816 3.1746
16 3WV6 GAL GLC 0.00257 0.4275 3.1746
17 4KBA 1QM 0.01558 0.40844 3.1746
18 2RIO ADP 0.008965 0.40422 3.1746
19 5BSR AMP 0.0195 0.40407 3.1746
20 5XVK 8GC 0.02903 0.40059 3.1746
21 3P9T TCL 0.01856 0.40059 3.1746
22 1J78 OLA 0.01403 0.40037 3.1746
23 2XI7 XI7 0.008665 0.40623 3.26087
24 2ET1 GLV 0.003839 0.44736 3.7037
25 4FE2 ASP 0.008636 0.41686 3.7037
26 2ZO9 MLI 0.01618 0.40684 3.7037
27 1DKF OLA 0.0103 0.40514 3.7037
28 2B4B B33 0.02056 0.40956 4.09357
29 3AQT RCO 0.01425 0.41808 4.2328
30 4H6B 10Y 0.01295 0.41246 4.2328
31 5EOB 5QQ 0.0195 0.41135 4.2328
32 3T7V MD0 0.01713 0.41072 4.2328
33 5VZ0 2BA 0.01423 0.4104 4.2328
34 3UUA 0CZ 0.01288 0.40833 4.2328
35 3DAK ANP 0.01209 0.4019 4.2328
36 1Y75 NAG 0.009298 0.41964 4.23729
37 5DW1 5GD 0.01346 0.4175 4.42478
38 3RV5 DXC 0.01188 0.41033 4.49438
39 2YMZ LAT 0.002874 0.42534 4.61538
40 3KP6 SAL 0.03674 0.40595 4.63576
41 5TVM PUT 0.004234 0.44334 4.70588
42 3RE4 TO1 0.006521 0.41048 4.7619
43 5UGW GSH 0.00005107 0.57026 5.14286
44 1EPB REA 0.008827 0.40453 5.4878
45 4WVW SLT 0.00777 0.42368 5.55556
46 4UMJ BFQ 0.01292 0.41455 5.74324
47 3IX8 TX3 0.001033 0.40686 5.78035
48 4MRP GSH 0.01987 0.42833 5.82011
49 1C1L GAL BGC 0.006363 0.42981 5.83942
50 5L2J 6UL 0.04302 0.40127 6.12245
51 5L2J 70E 0.04538 0.40127 6.12245
52 3TL1 JRO 0.00653 0.43221 6.28931
53 1Z03 OCH 0.01579 0.41253 6.34921
54 2BWN SIN 0.02154 0.40559 6.34921
55 3BRN SRO 0.002738 0.45416 6.36943
56 3V78 ET 0.0153 0.40081 6.73077
57 3SAO NKN 0.001786 0.40915 6.875
58 4PBG BGP 0.01964 0.40338 6.87831
59 3KO0 TFP 0.001919 0.47198 6.93069
60 1WHT BZS 0.01249 0.42213 7.18954
61 3CV2 OXL 0.03039 0.4069 7.40741
62 1I06 TZL 0.01547 0.413 7.77778
63 5FQK 6NT 0.021 0.4085 7.93651
64 5MEX SZZ 0.01372 0.40627 7.93651
65 5AMH EF2 0.01202 0.41863 8
66 5T96 79J 0.01036 0.4239 8.46561
67 2I0G I0G 0.01941 0.40995 8.46561
68 1JGS SAL 0.002141 0.42962 8.69565
69 4V3I ASP LEU THR ARG PRO 0.02621 0.40614 8.99471
70 2WQN ADP 0.01263 0.40477 8.99471
71 3A70 NPO 0.008899 0.40589 10.582
72 4H2V AMP 0.003827 0.4117 10.9091
73 4RQL SNE 0.01111 0.42133 11.6402
74 1T27 PCW 0.01152 0.41466 12.1693
75 4AK7 47N 0.01572 0.40411 12.1693
76 5CKS GAL 0.0172 0.41151 12.6984
77 1MDC PLM 0.005049 0.40831 12.8788
78 3QP4 HL0 0.00055 0.42922 14.2857
79 2VFT SOR 0.00619 0.42382 14.2857
80 3QP8 HL0 0.001425 0.41894 15.2174
81 4WOE ADP 0.018 0.41181 16.4021
82 4NG2 OHN 0.004565 0.41348 16.8142
83 2PZI AXX 0.01152 0.40668 16.9312
84 3KU0 ADE 0.02902 0.40582 16.9312
85 4DOL PLM 0.003894 0.41674 17.9894
86 4XT2 43L 0.002608 0.40501 18.8034
87 3V1S 0LH 0.001693 0.47577 19.0476
88 3HMO STU 0.008065 0.4063 21.164
89 4REI 3MV 0.01083 0.42113 22.5166
90 1ECM TSA 0.008085 0.42267 24.7706
91 4PSB GA3 0.001747 0.44324 30.3226
92 4RJD TFP 0.01882 0.40628 31.8182
Pocket No.: 2; Query (leader) PDB : 3OJI; Ligand: PYV; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3oji.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback