Receptor
PDB id Resolution Class Description Source Keywords
3WD6 2.5 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF BOMBYX MORI OMEGA-CLASS GLUTATHIONE TRA IN COMPLEX WITH GSH BOMBYX MORI ELECTRON SHARING NETWORK TRANSFERASE GLUTATHIONE BINDING
Ref.: THREE-DIMENSIONAL STRUCTURE OF A BOMBYX MORI OMEGA-GLUTATHIONE TRANSFERASE. BIOCHEM.BIOPHYS.RES.COMMUN. V. 438 588 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:301;
A:303;
B:302;
A:302;
D:302;
C:303;
B:301;
C:302;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
39.098 K [K+]
IOD D:301;
C:301;
Invalid;
Invalid;
none;
none;
submit data
126.904 I [I-]
EDO D:303;
A:304;
C:305;
C:304;
B:303;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GSH D:304;
A:306;
C:306;
B:304;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
PEG A:305;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WD6 2.5 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF BOMBYX MORI OMEGA-CLASS GLUTATHIONE TRA IN COMPLEX WITH GSH BOMBYX MORI ELECTRON SHARING NETWORK TRANSFERASE GLUTATHIONE BINDING
Ref.: THREE-DIMENSIONAL STRUCTURE OF A BOMBYX MORI OMEGA-GLUTATHIONE TRANSFERASE. BIOCHEM.BIOPHYS.RES.COMMUN. V. 438 588 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 3WD6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 3WD6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3LFL - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 4IS0 - 1R4 C18 H22 N4 O9 S c1cc(ccc1C....
3 3WD6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WD6; Ligand: GSH; Similar sites found: 59
This union binding pocket(no: 1) in the query (biounit: 3wd6.bio6) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2HNL GSH 0.0006351 0.4703 2.22222
2 4PIO SAH 0.01779 0.42877 2.34375
3 4PIO AVI 0.017 0.42877 2.34375
4 3CV7 NAP 0.0353 0.41407 2.34375
5 3CV7 C2U 0.03667 0.41407 2.34375
6 1ZGD NAP 0.01961 0.41988 3.125
7 3L4N GSH 0.000001896 0.58992 3.93701
8 1R4W GSH 0.0008413 0.41748 3.9823
9 2WUL GSH 0.002708 0.4385 4.23729
10 1K0D GSH 0.000003972 0.59491 4.29688
11 1GSU GTX 0.01232 0.41334 4.56621
12 2FHE GSH 0.003366 0.42878 4.62963
13 1TU7 GSH 0.0005211 0.41441 5.28846
14 1AFS NAP 0.02523 0.41508 5.46875
15 3F6D GTX 0.00001138 0.573 5.47945
16 2WCI GSH 0.001145 0.42583 5.92593
17 2JAC GSH 0.0000007932 0.61515 8.18182
18 1R5A GTS 0.0000002836 0.5864 8.25688
19 1M0U GSH 0.001042 0.453 9.23695
20 5AN1 GSH 0.006859 0.41579 10.5023
21 1XW6 GSH 0.03738 0.41516 11.9266
22 2C3Q GTX 0.000135 0.50892 12.5506
23 1YZX GSF 0.002844 0.44696 12.8319
24 3RHC GSH 0.0004903 0.47529 13.2743
25 2PVQ GSH 0.00003265 0.44827 13.4328
26 5KQA GSH 0.000003946 0.57914 13.6364
27 3O76 GTB 0.0008958 0.47591 13.8756
28 3VPQ GSH 0.00006848 0.51965 14.2157
29 4USS GSH 0.0000008347 0.58448 14.4531
30 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 0.001162 0.40644 14.7368
31 4ZB6 GDS 0.000000582 0.45928 15.6951
32 1AXD GGL CYW GLY 0.00001463 0.52791 16.7464
33 1OYJ GSH 0.00000002407 0.68039 16.8831
34 2DSA HPX 0.00001148 0.42571 17.734
35 1N2A GTS 0.0004339 0.48763 17.9104
36 1PN9 GTX 0.00001001 0.57882 18.1818
37 1JLV GSH 0.000007048 0.56751 19.1388
38 3IBH GSH 0.00002247 0.56048 19.3133
39 1DUG GSH 0.0108 0.44302 20.9402
40 2V6K TGG 0.00007421 0.53298 21.4953
41 1V2A GTS 0.0000002351 0.63328 23.8095
42 1U3I GSH 0.0003203 0.47854 29.3839
43 2GSR GTS 0.0004598 0.44676 29.9517
44 4AGS GSH 0.000000001158 0.71544 30.8594
45 4RI6 GSH 0.0000006086 0.57246 33.0233
46 5LOL GSH 0.000000002676 0.75231 33.4884
47 1ZL9 GSH 0.00004777 0.48685 33.8164
48 1PD2 GSH 0.00006958 0.49518 34.1709
49 3VWX GSH 0.0000001585 0.61703 35.1351
50 4TR1 GSH 0.00001759 0.54081 36.9565
51 3GX0 GDS 0.0000001716 0.49791 37.6744
52 4PNG GSF 0.0000001285 0.59806 37.9913
53 2IMI GSH 0.0000002502 0.66108 38.009
54 5ECP GSH 0.00000003293 0.58904 39.0135
55 2C80 GTX 0.001665 0.48505 39.8104
56 2VO4 GTB 0.000000004652 0.50754 40.1826
57 1GWC GTX 0.00000009572 0.58865 41.3043
58 4YH2 GSH 0.0000001966 0.6465 42.7928
59 1FW1 GSH 0.0000006988 0.52514 43.0556
Pocket No.: 2; Query (leader) PDB : 3WD6; 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: 3wd6.bio6) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3WD6; Ligand: GSH; Similar sites found: 7
This union binding pocket(no: 3) in the query (biounit: 3wd6.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4F07 FAD 0.0194 0.4061 2.10526
2 1JE1 GMP 0.02885 0.41548 2.11864
3 1KOL NAD 0.03924 0.40931 2.34375
4 4TXJ THM 0.02257 0.4162 4.29688
5 3UH0 TSB 0.02595 0.40806 4.6875
6 3K87 FAD 0.0282 0.41624 4.86486
7 4C3Y FAD 0.0392 0.41245 8.20312
Pocket No.: 4; Query (leader) PDB : 3WD6; Ligand: GSH; Similar sites found: 4
This union binding pocket(no: 4) in the query (biounit: 3wd6.bio4) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BMX ADE 0.01806 0.41064 2.39044
2 1K1Y MAL 0.01659 0.40541 4.29688
3 1YID ATP 0.02273 0.40027 9.76562
4 5GZZ GSH 0.006576 0.41168 22.4771
Pocket No.: 5; Query (leader) PDB : 3WD6; Ligand: GSH; Similar sites found: 2
This union binding pocket(no: 5) in the query (biounit: 3wd6.bio5) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2MBR FAD 0.04365 0.41834 6.25
2 2MBR EPU 0.04258 0.41834 6.25
Pocket No.: 6; Query (leader) PDB : 3WD6; Ligand: GSH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3wd6.bio5) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3WD6; 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: 3wd6.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3WD6; Ligand: GSH; Similar sites found: 7
This union binding pocket(no: 8) in the query (biounit: 3wd6.bio3) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YZC STU 0.04791 0.40507 1.95312
2 5FBN 5WF 0.03114 0.41582 2.73438
3 1CDO NAD 0.03708 0.40272 3.90625
4 3IHG FAD 0.04382 0.40126 3.90625
5 2DKH FAD 0.04199 0.40351 4.29688
6 2DSA GSH 0.00002623 0.40434 17.734
7 2AAW GTX 0.0000414 0.40552 22.0721
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