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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 36 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 24 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 19 families.
1 5GZZ - JAA C12 H18 O3 CC/C=CC[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 51
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 GS8 0.672727 0.840909
6 GDS 0.672727 0.837209
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 BWS 0.581818 0.871795
16 TS5 0.573529 0.880952
17 GSB 0.528571 0.878049
18 0HH 0.528571 0.782609
19 GSO 0.521127 0.857143
20 BOB 0.493506 0.75
21 GTB 0.493333 0.631579
22 GBI 0.486842 0.782609
23 48T 0.481013 0.8
24 GTD 0.480519 0.6
25 ESG 0.480519 0.62069
26 L9X 0.480519 0.62069
27 1R4 0.474359 0.62069
28 GIP 0.474359 0.6
29 GBP 0.468354 0.6
30 GPS 0.468354 0.72
31 GPR 0.468354 0.72
32 GAZ 0.457831 0.679245
33 GVX 0.45679 0.8
34 HFV 0.447761 0.8
35 ASV 0.446154 0.9
36 GNB 0.445783 0.6
37 VB1 0.444444 0.9
38 W05 0.444444 0.923077
39 LZ6 0.436782 0.692308
40 ACV 0.430769 0.878049
41 CDH 0.424242 0.818182
42 BCV 0.424242 0.9
43 2G2 0.42029 0.615385
44 HGA 0.42 0.622222
45 MEQ 0.411765 0.658537
46 M8F 0.411765 0.837209
47 TS4 0.410256 0.804348
48 M9F 0.405797 0.837209
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
51 M2W 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 with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 5gzz.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3H86 AP5 4.16667
2 6AM8 PLT 4.29293
3 1VLH PNS 5.20231
4 1SOW OXL 5.9633
5 4PZ2 NAD 8.25688
6 5WZE PRO 9.95575
7 4I5I NAD 13.7615
8 4ZUL UN1 14.2202
Pocket No.: 2; Query (leader) PDB : 5GZZ; Ligand: GSH; Similar sites found with APoc: 41
This union binding pocket(no: 2) in the query (biounit: 5gzz.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 6AR9 3L4 2.94118
2 5W7R SAH 3.21101
3 5FAL SKT 3.57143
4 5FAL COA 3.57143
5 4Z87 GDP 3.66972
6 3VSV XYS 3.66972
7 5KSZ GCP 4.58716
8 2EJU SAH 4.7619
9 5F7V GLC GLC GLC GLC 5.5
10 3VV5 SLZ 5.50459
11 1E96 GTP 5.72917
12 5G5W R8C 5.9633
13 1Y13 BIO 6.07735
14 2OZE AGS 6.42202
15 1RF6 S3P 6.42202
16 1RF6 GPJ 6.42202
17 4HMT FMN 7.79817
18 5KSP GDP 7.89474
19 6AYR BIG 7.98319
20 2YIC TPP 8.25688
21 5JDC 6JP 9.02778
22 4NTK ZSP 9.09091
23 4NTM 2K8 9.09091
24 4P6X HCY 10.1961
25 3O0Q TTP 10.5505
26 3O0Q GDP 10.5505
27 3O0Q ADN 10.5505
28 1GA8 DEL 10.5505
29 1GA8 UPF 10.5505
30 4WKB TDI 11.8852
31 4NST ADP 12.3853
32 4YFB PAC 13.4831
33 4H8N NDP 14.5161
34 4FGC PQ0 20
35 5FHI GSH 24.3119
36 2C80 GTX 42.2018
37 5YWX GSH 42.2018
38 5YWX 93C 42.2018
39 2ON5 GSH 42.7184
40 1PD2 GSH 43.1193
41 3VPQ GSH 43.578
Pocket No.: 3; Query (leader) PDB : 5GZZ; Ligand: GSH; Similar sites found with APoc: 73
This union binding pocket(no: 3) in the query (biounit: 5gzz.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1PN9 GTX 2.39234
2 3WY2 BGC 2.75229
3 3CIF G3H 2.75229
4 1DUV PSQ 3.6036
5 2ZBA COA 3.66972
6 3VZ3 NAP 3.66972
7 6F68 GSH 4.06504
8 6F68 4EU 4.06504
9 3TWO NDP 4.31034
10 1S16 ANP 4.58716
11 4M52 FAD 5.04587
12 1OTH PAO 5.04587
13 2V6K TGG 5.14019
14 4G19 GSH 5.50459
15 1R5A GTS 5.50459
16 5LOL GSH 6.42202
17 4G10 GSH 6.79245
18 1TKB N1T 6.88073
19 3N5O GSH 7.23404
20 5F06 GSH 7.79817
21 5UUO GSH 7.79817
22 2I6U NVA 8.14332
23 3F6D GTX 8.25688
24 4ZBA GDS 8.7156
25 4XT0 GSH 8.94309
26 1JLV GSH 9.09091
27 1GWC GTX 9.17431
28 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 9.47368
29 4A8T PAO 10.5505
30 4A8H PUW 10.5505
31 3GX0 GDS 11.1628
32 5G5F GSH 12.6638
33 3C8E GSH 13.3028
34 3O9Z AKG 13.7615
35 3O9Z NAD 13.7615
36 2FR6 CTN 13.7615
37 5ECS GSH 14.2202
38 1OYJ GSH 14.2857
39 3VWX GSH 14.6789
40 1K0D GSH 20.1835
41 3WYW GSH 23.6111
42 4PNG GSF 25.2294
43 6F05 GTS 26.0465
44 4YH2 GSH 26.1468
45 1V2A GTS 26.1905
46 1N2A GTS 27.8607
47 2DSA HPX 28.0788
48 2DSA GSH 28.0788
49 5A4W QCT 28.7736
50 2VO4 GTB 29.3578
51 4RI6 GSH 29.3578
52 2IMI GSH 30.2752
53 4ZB6 GDS 30.2752
54 5ZWP GSH 30.7692
55 1AXD GGL CYW GLY 34.8624
56 6EP7 GSH 37.156
57 5F05 GSH 37.6147
58 3W8S GSH 38.5321
59 3IK7 BOB 39.4495
60 1U3I GSH 39.9083
61 1ZL9 GSH 40.367
62 2GSQ GBI 40.367
63 2HNL GSH 40.8257
64 1M0U GSH 41.2844
65 5H5L GSH 41.5842
66 2AAW GTX 42.2018
67 1YDK GTX 45.4128
68 1VF1 GSH 45.4128
69 1ML6 GBX 46.3303
70 3O76 GTB 46.789
71 3IE3 GSH 47.2477
72 3IE3 N11 47.2477
73 2GSR GTS 48.6239
Pocket No.: 4; Query (leader) PDB : 5GZZ; Ligand: GSH; Similar sites found with APoc: 23
This union binding pocket(no: 4) in the query (biounit: 5gzz.bio3) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3KFC 61X 2.7668
2 1PZM 5GP 3.31754
3 1QK3 5GP 4.12844
4 1KOL NAD 4.27136
5 2VBF TPP 4.58716
6 4P83 U5P 5.49451
7 3ACC 5GP 5.52486
8 1MZV AMP 5.95745
9 5X9D 80F 6.25
10 2PS1 PRP 6.63717
11 2PS1 ORO 6.63717
12 1T26 GBD 7.33945
13 1T26 NAI 7.33945
14 2YCD GTB 8.7156
15 1W2D 4IP 8.7156
16 1W2D ADP 8.7156
17 3OZG SSI 9.2
18 6FCH PRP 11.236
19 4P86 5GP 12.5683
20 1H82 GZZ 13.3028
21 1H82 FAD 13.3028
22 1XG5 NAP 14.6789
23 4TR1 GSH 15.2174
Pocket No.: 5; Query (leader) PDB : 5GZZ; Ligand: GSH; Similar sites found with APoc: 15
This union binding pocket(no: 5) in the query (biounit: 5gzz.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 6A0S NDP 4.51807
2 6A0S HSE 4.51807
3 2ZKJ ADP 5.50459
4 6F70 GSH 6.42202
5 5TZJ UD1 6.88073
6 4ZB8 GDS 8.25688
7 6IS0 SAH 8.7156
8 4BC5 5FX 9.17431
9 4C0R GDS 10.5505
10 4AGS GSH 11.0092
11 3IBH GSH 11.4679
12 1FW1 GSH 15.2778
13 6GCB GSH 16.9725
14 4USS GSH 21.5596
15 3WD6 GSH 22.4771
Pocket No.: 6; Query (leader) PDB : 5GZZ; Ligand: GSH; Similar sites found with APoc: 11
This union binding pocket(no: 6) in the query (biounit: 5gzz.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1E5Q NDP 4.12844
2 2WU6 DKI 5.50459
3 5DNC ASN 5.9633
4 3EPO MP5 6.08696
5 2ZAT NAP 6.15385
6 6CI9 NAP 7.33945
7 1QFY FAD 7.46753
8 1QFY NAP 7.46753
9 2VUT NAD 15.1376
10 4F0B GDS 16.055
11 2C3Q GTX 32.5688
Pocket No.: 7; Query (leader) PDB : 5GZZ; Ligand: GSH; Similar sites found with APoc: 33
This union binding pocket(no: 7) in the query (biounit: 5gzz.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5N9T 8QQ 2.75229
2 4WOP CTP 2.75229
3 3PG7 PTY 3.125
4 1TLL FAD 3.21101
5 1FND A2P 3.82166
6 1FND FAD 3.82166
7 3H7U NAP 3.8806
8 3W2E NAD 4.12844
9 3W2E FAD 4.12844
10 1F20 FAD 4.12844
11 1U26 IHS 4.1543
12 5YB7 FAD 4.58716
13 5YB7 ORN 4.58716
14 5NN0 92H 5.04587
15 2II3 CAO 6.10687
16 5OJI ISN 6.15385
17 3BXO SAM 6.42202
18 5Y2W PGA 6.42202
19 2UVJ ADA ADA ADA 6.88073
20 3KRU FMN 7.28863
21 5J3R GSH 7.88177
22 5T9F NAP 8.11808
23 3RUG DB6 9.09091
24 5GUD 2IT 9.17431
25 2CDU ADP 9.17431
26 1PVN MZP 11.4679
27 2GJ3 FAD 12.5
28 3L4N GSH 12.5984
29 1C3V NDP 13.8776
30 4IS0 1R4 19.7248
31 4IS0 GDS 19.7248
32 5EIB GTP 26.087
33 5EFW FMN 36.6667
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