Receptor
PDB id Resolution Class Description Source Keywords
3C8E 1.5 Å EC: 2.-.-.- CRYSTAL STRUCTURE ANALYSIS OF YGHU FROM E. COLI ESCHERICHIA COLI GLUTATHIONE TRANSFERASE HOMOLOGUE YGHU E. COLI TRANSFERAS
Ref.: STRUCTURE AND FUNCTION OF YGHU, A NU-CLASS GLUTATHI TRANSFERASE RELATED TO YFCG FROM ESCHERICHIA COLI. BIOCHEMISTRY V. 50 1274 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:289;
A:290;
B:289;
B:290;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 1.3 mM
307.323 C10 H17 N3 O6 S C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3C8E 1.5 Å EC: 2.-.-.- CRYSTAL STRUCTURE ANALYSIS OF YGHU FROM E. COLI ESCHERICHIA COLI GLUTATHIONE TRANSFERASE HOMOLOGUE YGHU E. COLI TRANSFERAS
Ref.: STRUCTURE AND FUNCTION OF YGHU, A NU-CLASS GLUTATHI TRANSFERASE RELATED TO YFCG FROM ESCHERICHIA COLI. BIOCHEMISTRY V. 50 1274 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 3C8E Kd = 1.3 mM 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 3C8E Kd = 1.3 mM 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 3C8E Kd = 1.3 mM 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 : 3C8E; Ligand: GSH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3c8e.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3C8E; Ligand: GSH; Similar sites found: 53
This union binding pocket(no: 2) in the query (biounit: 3c8e.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4TR1 GSH 0.004868 0.43188 None
2 1M0U GSH 0.001266 0.46005 2.81124
3 2FHE GSH 0.006576 0.42433 3.24074
4 5UGW GSH 0.02705 0.41057 3.42857
5 2JAC GSH 0.0002459 0.49988 3.63636
6 3O76 GTB 0.001041 0.45186 3.82775
7 2GSR GTS 0.0001827 0.49185 3.86473
8 3VPQ GSH 0.0000877 0.52159 4.41176
9 4USS GSH 0.001659 0.45135 4.86111
10 2AAW GTX 0.0006893 0.40926 5.40541
11 1XW6 GSH 0.02105 0.4146 5.50459
12 3L4N GSH 0.0004841 0.48239 7.08661
13 2WUL GSH 0.003528 0.42983 8.47458
14 3RHC GSH 0.0005264 0.44284 8.84956
15 2C80 GTX 0.01876 0.41405 9.47867
16 2HNL GSH 0.0001431 0.46647 11.1111
17 1ZL9 GSH 0.00009574 0.42516 12.0773
18 1DUG GSH 0.01939 0.41439 12.3932
19 2WCI GSH 0.0005294 0.4824 12.5926
20 5GZZ GSH 0.01105 0.41436 13.3028
21 1PD2 GSH 0.00008492 0.4458 13.5678
22 5AN1 GSH 0.005796 0.42663 14.1553
23 3IBH GSH 0.0002165 0.48838 14.1631
24 1TU7 GSH 0.000209 0.46602 14.4231
25 2V6K TGG 0.0000733 0.50821 15.4206
26 1OYJ GSH 0.0000001645 0.6571 16.0173
27 2C3Q GTX 0.00005699 0.50233 16.1943
28 5KQA GSH 0.0003423 0.49203 17.4242
29 4AGS GSH 0.000004741 0.57741 19.4444
30 1GWC GTX 0.0001085 0.49594 23.0435
31 2IMI GSH 0.000005793 0.5572 30.3167
32 4IS0 1R4 0.000005116 0.57032 31.1203
33 4IS0 GDS 0.00001267 0.54132 31.1203
34 5LOL GSH 0.0000006377 0.63934 31.6279
35 1FW1 GSH 0.000009421 0.52675 32.8704
36 2VO4 GTB 0.000006627 0.45934 32.8767
37 2DSA HPX 0.0003724 0.41521 33.4975
38 2DSA GSH 0.0006056 0.4006 33.4975
39 4YH2 GSH 0.0000002677 0.58305 33.7838
40 4PNG GSF 0.0000001913 0.63551 34.4978
41 5ECP GSH 0.000009193 0.53861 34.9776
42 3F6D GTX 0.000004088 0.56427 35.1598
43 1R5A GTS 0.000001279 0.59572 35.7798
44 3VWX GSH 0.0000009121 0.61287 36.036
45 1JLV GSH 0.000000515 0.57362 37.3206
46 1PN9 GTX 0.00001456 0.54121 37.3206
47 1U3I GSH 0.0008175 0.46972 37.9147
48 1V2A GTS 0.000002026 0.60221 40.9524
49 1K0D GSH 0.00001557 0.5343 45.7692
50 4RI6 GSH 0.0000003924 0.62046 47.4419
51 4ZB6 GDS 0.0000001506 0.52363 47.5336
52 1AXD GGL CYW GLY 0.00000003911 0.68063 48.3254
53 4ZBA GDS 0.000005918 0.43558 48.8789
Pocket No.: 3; Query (leader) PDB : 3C8E; 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: 3c8e.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3C8E; 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: 3c8e.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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