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Receptor
PDB id Resolution Class Description Source Keywords
3IBH 2.1 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF SACCHAROMYCES CEREVISIAE GTT2 IN COMPLE GLUTATHIONE SACCHAROMYCES CEREVISIAE GLUTATHIONE S-TRANSFERASE TRANSFERASE
Ref.: STRUCTURES OF YEAST GLUTATHIONE-S-TRANSFERASE GTT2 NEW CATALYTIC TYPE OF GST FAMILY. EMBO REP. V. 10 1320 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:234;
Valid;
none;
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307.323 C10 H17 N3 O6 S C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IBH 2.1 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF SACCHAROMYCES CEREVISIAE GTT2 IN COMPLE GLUTATHIONE SACCHAROMYCES CEREVISIAE GLUTATHIONE S-TRANSFERASE TRANSFERASE
Ref.: STRUCTURES OF YEAST GLUTATHIONE-S-TRANSFERASE GTT2 NEW CATALYTIC TYPE OF GST FAMILY. EMBO REP. V. 10 1320 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 3ERG - GTS C10 H17 N3 O9 S C(CC(=O)N[....
2 3IBH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 3ERG - GTS C10 H17 N3 O9 S C(CC(=O)N[....
2 3IBH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3ERG - GTS C10 H17 N3 O9 S C(CC(=O)N[....
2 3IBH - 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 : 3IBH; Ligand: GSH; Similar sites found with APoc: 65
This union binding pocket(no: 1) in the query (biounit: 3ibh.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 5A96 GTP None
2 4K7O EKZ 1.19048
3 5J3R GSH 2.46305
4 1K1Y MAL 2.57511
5 4WGF HX2 2.92683
6 4G19 GSH 3.00429
7 4XZ3 ACP 3.00429
8 3FIU POP 3.86266
9 5Z2L NDP 3.86266
10 1TKU 5RP 3.92157
11 3L4N GSH 3.93701
12 2F5X ASP 4.29185
13 3RHC GSH 5.30973
14 5E5U MLI 5.52764
15 2J5V PCA 5.5794
16 6F68 4EU 6.00858
17 6F68 GSH 6.00858
18 5NM7 GLY 6.01504
19 2WW4 ADP 6.43777
20 6GCB GSH 6.43777
21 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 6.84211
22 4B5W PYR 6.86695
23 2OBM ADP 7.72532
24 2WCI GSH 8.14815
25 3ISO GSH 8.25688
26 3R7F CP 9.01288
27 2ITM XUL 9.44206
28 3LA3 2FT 9.87654
29 1GXU 2HP 9.89011
30 2XKO AKG 10.1124
31 5UUO GSH 10.3004
32 1HE1 AF3 11.1111
33 5GZZ GSH 11.4679
34 3N5O GSH 11.588
35 2WUL GSH 11.8644
36 5KQA GSH 12.8788
37 5N1Q COM 13.7339
38 3C8E GSH 14.1631
39 4F0B GDS 14.7321
40 4AGS GSH 15.4506
41 2YCD GTB 16.087
42 3JUC PCA 17.6471
43 5ECP GSH 17.9372
44 3WD6 GSH 19.3133
45 2V6K TGG 19.6262
46 5FHI GSH 24.0343
47 2JAC GSH 24.5455
48 4TR1 GSH 28.2609
49 1PD2 GSH 30.1508
50 5H5L GSH 31.1881
51 4G10 GSH 31.3305
52 4XT0 GSH 34.3348
53 5YWX 93C 34.3434
54 5YWX GSH 34.3434
55 3W8S GSH 37.3786
56 2ON5 GSH 37.3786
57 3WYW GSH 39.3519
58 4ZBA GDS 40.3587
59 5F05 GSH 40.566
60 1K0D GSH 40.7725
61 3GX0 GDS 42.7907
62 4PNG GSF 43.2314
63 5F06 GSH 43.5185
64 4ZB8 GDS 45.045
65 4ZB6 GDS 46.6368
Pocket No.: 2; Query (leader) PDB : 3IBH; Ligand: GSH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3ibh.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
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