Receptor
PDB id Resolution Class Description Source Keywords
4G19 2 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF THE GLUTATHIONE TRANSFERASE GTE1 FROM PHANEROCHAETE CHRYSOSPORIUM IN COMPLEX WITH GLUTATHIONE PHANEROCHAETE CHRYSOSPORIUM GST FOLD GLUTATHIONE TRANSFERASE
Ref.: CHARACTERIZATION OF A PHANEROCHAETE CHRYSOSPORIUM GLUTATHIONE TRANSFERASE REVEALS A NOVEL STRUCTURAL FUNCTIONAL CLASS WITH LIGANDIN PROPERTIES. J.BIOL.CHEM. V. 287 39001 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:301;
A:304;
B:301;
C:301;
D:302;
D:305;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
GOL A:303;
A:305;
B:303;
B:304;
D:301;
D:304;
D:306;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
GSH A:302;
B:302;
C:302;
D:303;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 261.5 uM
307.323 C10 H17 N3 O6 S C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G19 2 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF THE GLUTATHIONE TRANSFERASE GTE1 FROM PHANEROCHAETE CHRYSOSPORIUM IN COMPLEX WITH GLUTATHIONE PHANEROCHAETE CHRYSOSPORIUM GST FOLD GLUTATHIONE TRANSFERASE
Ref.: CHARACTERIZATION OF A PHANEROCHAETE CHRYSOSPORIUM GLUTATHIONE TRANSFERASE REVEALS A NOVEL STRUCTURAL FUNCTIONAL CLASS WITH LIGANDIN PROPERTIES. J.BIOL.CHEM. V. 287 39001 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 4G19 ic50 = 261.5 uM 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 4G19 ic50 = 261.5 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4G19 ic50 = 261.5 uM 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 : 4G19; Ligand: GSH; Similar sites found: 49
This union binding pocket(no: 1) in the query (biounit: 4g19.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5J3Z 6FQ 0.01055 0.41629 1.97628
2 3F6D GTX 0.0007101 0.45962 2.28311
3 3IBH GSH 0.00003474 0.52594 3.00429
4 2NZ5 226 0.008004 0.42036 3.55731
5 3VWX GSH 0.0003331 0.48592 3.6036
6 1XW6 GSH 0.02839 0.40797 3.66972
7 2WCI GSH 0.001096 0.46888 3.7037
8 4PNG GSF 0.0005469 0.46889 3.93013
9 5M3E APR 0.01646 0.40845 4.24242
10 2HNL GSH 0.0003247 0.4509 4.44444
11 2JAC GSH 0.003903 0.43588 4.54545
12 1AXD GGL CYW GLY 0.00003651 0.53348 4.78469
13 2IMI GSH 0.0002305 0.48245 4.97738
14 1R5A GTS 0.001831 0.44358 5.04587
15 3GX0 GDS 0.000006314 0.48459 5.11628
16 1M0U GSH 0.005641 0.42676 5.22088
17 5AN1 GSH 0.003802 0.43522 5.47945
18 5GZZ GSH 0.003415 0.43084 5.50459
19 3L4N GSH 0.002013 0.44927 5.51181
20 1PN9 GTX 0.001122 0.45251 5.74163
21 1JLV GSH 0.0005879 0.44474 5.74163
22 3VPQ GSH 0.0003544 0.48929 5.88235
23 4RI6 GSH 0.0001897 0.49106 7.44186
24 4AGS GSH 0.00009668 0.51253 7.50988
25 4USS GSH 0.001814 0.44944 7.50988
26 5KQA GSH 0.003485 0.43793 7.57576
27 4TR1 GSH 0.006585 0.42448 7.6087
28 1TU7 GSH 0.004042 0.40997 7.69231
29 1U3I GSH 0.008302 0.41853 8.05687
30 3O76 GTB 0.004574 0.42178 8.61244
31 1K0D GSH 0.001955 0.43684 9.09091
32 2GSR GTS 0.003531 0.42982 9.17874
33 1V2A GTS 0.001001 0.46515 9.52381
34 2FHE GSH 0.006903 0.42249 12.963
35 1PD2 GSH 0.0009378 0.40541 15.0754
36 5BXV MGP 0.0235 0.41199 15.9091
37 2WUL GSH 0.002159 0.44013 16.9492
38 1OYJ GSH 0.00006357 0.52501 17.316
39 2PVQ GSH 0.001615 0.41499 17.9104
40 5ECP GSH 0.00007241 0.49757 17.9372
41 4IS0 GDS 0.0001866 0.48674 18.2573
42 4IS0 1R4 0.0002875 0.48674 18.2573
43 1GWC GTX 0.001261 0.4459 18.2609
44 4YH2 GSH 0.0003084 0.4545 18.9189
45 2V6K TGG 0.001211 0.45096 19.1589
46 4ZB6 GDS 0.0001343 0.42733 19.2825
47 1FW1 GSH 0.0006394 0.44536 19.9074
48 5LOL GSH 0.0001501 0.51331 20
49 2VO4 GTB 0.0002173 0.4174 21.9178
Pocket No.: 2; Query (leader) PDB : 4G19; 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: 4g19.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4G19; Ligand: GSH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4g19.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4G19; Ligand: GSH; Similar sites found: 4
This union binding pocket(no: 4) in the query (biounit: 4g19.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2HHP FLC 0.006987 0.40515 4.74308
2 1DUG GSH 0.02409 0.40961 5.12821
3 1ZL9 GSH 0.0005365 0.40239 7.24638
4 2C80 GTX 0.03162 0.40259 15.1659
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