-->
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(...
View in 3D viewer
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 269 families.
1 3C8E Kd = 1.3 mM GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 5UUN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 5UUO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 3C8E Kd = 1.3 mM 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 187 families.
1 5UUN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 5UUO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 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: 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3C8E; Ligand: GSH; Similar sites found with APoc: 26
This union binding pocket(no: 1) in the query (biounit: 3c8e.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3QUR FM4 1.74825
2 3QUR ADP 1.74825
3 4R74 F6P 2.43056
4 3DMH GMP 2.77778
5 3CV9 VDX 2.77778
6 2A9G ARG 2.77778
7 4TMN 0PK 3.125
8 4RJK TPP 3.47222
9 4XRZ SI6 3.47222
10 3NTD FAD 4.16667
11 3NT6 FAD 4.16667
12 6FXR AKG 4.16667
13 1HXD BTN 4.16667
14 1V8B NAD 4.86111
15 1WPY BTN 5.53191
16 1K4M CIT 5.6338
17 4XTX 590 7.40741
18 4H6Q FAD 7.98611
19 3KXC PLM 9.49367
20 3KXW 1ZZ 10.7639
21 1YQZ FAD 12.1528
22 3A4X NAG NAG NAG NDG 13.1944
23 1K0D GSH 45.7692
24 4ZB6 GDS 47.5336
25 4ZBA GDS 48.8789
26 4ZB8 GDS 49.5495
Pocket No.: 2; Query (leader) PDB : 3C8E; Ligand: GSH; Similar sites found with APoc: 76
This union binding pocket(no: 2) in the query (biounit: 3c8e.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4TR1 GSH None
2 3GST GPR 1.38249
3 3IE3 N11 2.39234
4 3IE3 GSH 2.39234
5 1GSU GTX 2.73973
6 1M0U GSH 2.81124
7 2FHE GSH 3.24074
8 5UGW GSH 3.42857
9 2IMF GSH 3.44828
10 2IMF TOM 3.44828
11 5YWX GSH 3.53535
12 5YWX 93C 3.53535
13 2JAC GSH 3.63636
14 3O76 GTB 3.82775
15 2GSR GTS 3.86473
16 3VPQ GSH 4.41176
17 5J3R GSH 4.4335
18 1VF1 GSH 4.80349
19 4USS GSH 4.86111
20 2AAW GTX 5.40541
21 1XW6 GSH 5.50459
22 1YDK GTX 6.30631
23 1ML6 GBX 6.33484
24 1R4W GSH 7.07965
25 3L4N GSH 7.08661
26 4WR4 GSH 7.78689
27 2WUL GSH 8.47458
28 3RHC GSH 8.84956
29 2C80 GTX 9.47867
30 2GSQ GBI 10.396
31 5G5F GSH 10.4803
32 2HNL GSH 11.1111
33 1ZL9 GSH 12.0773
34 1DUG GSH 12.3932
35 2WCI GSH 12.5926
36 5GZZ GSH 13.3028
37 1PD2 GSH 13.5678
38 5AN1 GSH 14.1553
39 3IBH GSH 14.1631
40 1TU7 GSH 14.4231
41 2V6K TGG 15.4206
42 1OYJ GSH 16.0173
43 2C3Q GTX 16.1943
44 5KQA GSH 17.4242
45 4AGS GSH 19.4444
46 4XT0 GSH 19.5122
47 6F70 GSH 22.2222
48 1GWC GTX 23.0435
49 3IK7 BOB 27.9279
50 2IMI GSH 30.3167
51 4IS0 GDS 31.1203
52 4IS0 1R4 31.1203
53 5LOL GSH 31.6279
54 6EP7 GSH 32.2727
55 1FW1 GSH 32.8704
56 2VO4 GTB 32.8767
57 2DSA GSH 33.4975
58 2DSA HPX 33.4975
59 4YH2 GSH 33.7838
60 4PNG GSF 34.4978
61 5ECS GSH 34.9776
62 5ECP GSH 34.9776
63 3F6D GTX 35.1598
64 1R5A GTS 35.7798
65 2PVQ GSH 35.8209
66 3VWX GSH 36.036
67 1JLV GSH 37.3206
68 1PN9 GTX 37.3206
69 5ZWP GSH 37.5
70 1U3I GSH 37.9147
71 1N2A GTS 38.3085
72 1V2A GTS 40.9524
73 5A4W QCT 42.4528
74 6F05 GTS 42.7907
75 4RI6 GSH 47.4419
76 1AXD GGL CYW GLY 48.3254
Pocket No.: 3; Query (leader) PDB : 3C8E; Ligand: GSH; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 3c8e.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3UNN MET GLU ASP TPO GLN ALA ILE ASP 4.42478
2 5Y6Q MCN 5.90278
3 3O9Z AKG 6.94444
Pocket No.: 4; Query (leader) PDB : 3C8E; Ligand: GSH; Similar sites found with APoc: 18
This union binding pocket(no: 4) in the query (biounit: 3c8e.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1H82 GZZ 1.73611
2 1H82 FAD 1.73611
3 1JNQ EGT 2.08333
4 1LVL FAD 2.43056
5 3Q9L ATP 3.07692
6 3NTD COA 4.16667
7 3NTA COA 4.16667
8 3NT6 COA 4.16667
9 2AX9 BHM 4.29688
10 6HTO 5AD 6.25
11 6HTO MET 6.25
12 3H0A D30 6.61765
13 5O4J PJL 6.93431
14 5O4J 9KH 6.93431
15 5O4J SAH 6.93431
16 3ICS COA 6.94444
17 3ICT COA 6.94444
18 5G3L SIA GAL 11.1111
APoc FAQ
Feedback