Receptor
PDB id Resolution Class Description Source Keywords
5GZZ 2.39 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF FIN219-SJGST COMPLEX WITH JA ARABIDOPSIS THALIANA JASMONATE-AMIDO SYNTHETASE GLUTATHIONE S-TRANSFERASE LIGASTRANSFERASE COMPLEX
Ref.: STRUCTURAL BASIS OF JASMONATE-AMIDO SYNTHETASE FIN2 COMPLEX WITH GLUTATHIONE S-TRANSFERASE FIP1 DURING SIGNAL REGULATION PROC. NATL. ACAD. SCI. V. 114 E1815 2017 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH B:301;
C:301;
E:301;
D:301;
G:301;
F:301;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
JAA A:601;
Valid;
none;
submit data
210.27 C12 H18 O3 CC/C=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5GZZ 2.39 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF FIN219-SJGST COMPLEX WITH JA ARABIDOPSIS THALIANA JASMONATE-AMIDO SYNTHETASE GLUTATHIONE S-TRANSFERASE LIGASTRANSFERASE COMPLEX
Ref.: STRUCTURAL BASIS OF JASMONATE-AMIDO SYNTHETASE FIN2 COMPLEX WITH GLUTATHIONE S-TRANSFERASE FIP1 DURING SIGNAL REGULATION PROC. NATL. ACAD. SCI. V. 114 E1815 2017 U.S.A.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 5GZZ - JAA C12 H18 O3 CC/C=CC[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 5GZZ - JAA C12 H18 O3 CC/C=CC[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 5GZZ - JAA C12 H18 O3 CC/C=CC[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GDS 0.672727 0.837209
6 GS8 0.672727 0.840909
7 GTS 0.672727 0.660714
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 TS5 0.573529 0.880952
16 GSB 0.528571 0.878049
17 0HH 0.528571 0.782609
18 GSO 0.521127 0.857143
19 BOB 0.493506 0.75
20 GTB 0.493333 0.631579
21 GBI 0.486842 0.782609
22 48T 0.481013 0.8
23 ESG 0.480519 0.62069
24 GTD 0.480519 0.6
25 L9X 0.480519 0.62069
26 1R4 0.474359 0.62069
27 GIP 0.474359 0.6
28 GPS 0.468354 0.72
29 GPR 0.468354 0.72
30 GBP 0.468354 0.6
31 GAZ 0.457831 0.679245
32 GVX 0.45679 0.8
33 HFV 0.447761 0.8
34 ASV 0.446154 0.9
35 GNB 0.445783 0.6
36 VB1 0.444444 0.9
37 W05 0.444444 0.923077
38 LZ6 0.436782 0.692308
39 ACV 0.430769 0.878049
40 BCV 0.424242 0.9
41 CDH 0.424242 0.818182
42 2G2 0.42029 0.615385
43 HGA 0.42 0.622222
44 MEQ 0.411765 0.658537
45 M8F 0.411765 0.837209
46 TS4 0.410256 0.804348
47 M9F 0.405797 0.837209
48 M2W 0.4 0.8
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
Ligand no: 2; Ligand: JAA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 JAA 1 1
2 JAI 0.59375 0.65
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5GZZ; Ligand: JAA; Similar sites found: 2
This union binding pocket(no: 1) in the query (biounit: 5gzz.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4I5I NAD 0.03537 0.40439 13.7615
2 4ZUL UN1 0.03521 0.41608 14.2202
Pocket No.: 2; Query (leader) PDB : 5GZZ; Ligand: GSH; 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: 5gzz.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5GZZ; Ligand: GSH; Similar sites found: 41
This union binding pocket(no: 3) in the query (biounit: 5gzz.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PN9 GTX 0.001277 0.46518 2.39234
2 3CIF G3H 0.0372 0.40946 2.75229
3 1DUV PSQ 0.01809 0.41164 3.6036
4 4M52 FAD 0.02371 0.42568 5.04587
5 2V6K TGG 0.004996 0.44063 5.14019
6 4G19 GSH 0.003415 0.43084 5.50459
7 5LOL GSH 0.0048 0.41764 6.42202
8 1TKB N1T 0.048 0.4001 6.88073
9 3N5O GSH 0.004242 0.44301 7.23404
10 3F6D GTX 0.001647 0.45299 8.25688
11 1JLV GSH 0.003106 0.43046 9.09091
12 1GWC GTX 0.0006198 0.40945 9.17431
13 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.02499 0.41576 9.47368
14 3C8E GSH 0.01105 0.41436 13.3028
15 1OYJ GSH 0.002757 0.42847 14.2857
16 1K0D GSH 0.009588 0.40867 20.1835
17 4PNG GSF 0.004192 0.42964 25.2294
18 4YH2 GSH 0.005245 0.42337 26.1468
19 1V2A GTS 0.00781 0.40229 26.1905
20 2DSA HPX 0.01358 0.4164 28.0788
21 2DSA GSH 0.01439 0.4164 28.0788
22 4RI6 GSH 0.008766 0.4142 29.3578
23 2IMI GSH 0.00104 0.47252 30.2752
24 4ZB6 GDS 0.005817 0.43089 30.2752
25 1AXD GGL CYW GLY 0.002203 0.41165 34.8624
26 5F05 GSH 0.006897 0.42281 37.6147
27 1ZL9 GSH 0.00007728 0.50139 40.367
28 2HNL GSH 0.0002565 0.4823 40.8257
29 1M0U GSH 0.0006879 0.43413 41.2844
30 5H5L GSH 0.0002386 0.4284 41.5842
31 2VCX D26 0.0003002 0.53527 42.2018
32 2VCX GSH 0.0003002 0.53527 42.2018
33 2AAW GTX 0.0002284 0.50709 42.2018
34 2C80 GTX 0.004028 0.45688 42.2018
35 2ON5 GSH 0.00002714 0.48224 42.7184
36 1PD2 GSH 0.00001946 0.53268 43.1193
37 3VPQ GSH 0.0004524 0.46374 43.578
38 1YDK GTX 0.0005267 0.50484 45.4128
39 1ML6 GBX 0.001509 0.49266 46.3303
40 3O76 GTB 0.000138 0.5131 46.789
41 2GSR GTS 0.0001205 0.50238 48.6239
Pocket No.: 4; Query (leader) PDB : 5GZZ; Ligand: GSH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5gzz.bio3) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5GZZ; Ligand: GSH; Similar sites found: 7
This union binding pocket(no: 5) in the query (biounit: 5gzz.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZKJ ADP 0.0414 0.41418 5.50459
2 5TZJ UD1 0.02408 0.41584 6.88073
3 4C0R GDS 0.032 0.40057 10.5505
4 4AGS GSH 0.01168 0.40378 11.0092
5 3QCQ 3Q0 0.04095 0.4359 11.5385
6 3WYW GSH 0.0118 0.40503 23.6111
7 1N2A GTS 0.008962 0.42043 27.8607
Pocket No.: 6; Query (leader) PDB : 5GZZ; Ligand: GSH; Similar sites found: 9
This union binding pocket(no: 6) in the query (biounit: 5gzz.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WU6 DKI 0.01946 0.40409 5.50459
2 2ZAT NAP 0.02411 0.414 6.15385
3 4ZW3 4S9 0.03022 0.41687 6.42202
4 1QFY FAD 0.03533 0.4145 7.46753
5 1QFY NAP 0.03533 0.4145 7.46753
6 2VUT NAD 0.03441 0.40351 15.1376
7 3WD6 GSH 0.006576 0.41168 22.4771
8 2C3Q GTX 0.003228 0.42601 32.5688
9 3IK7 BOB 0.00005008 0.40212 39.4495
Pocket No.: 7; Query (leader) PDB : 5GZZ; Ligand: GSH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 5gzz.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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