Receptor
PDB id Resolution Class Description Source Keywords
4AGS 2.3 Å EC: 1.-.-.- LEISHMANIA TDR1 - A UNIQUE TRIMERIC GLUTATHIONE TRANSFERASE LEISHMANIA INFANTUM TRANSFERASE LEISHMANIASIS DE-GLUATHIONYLATION
Ref.: LEISHMANIA TDR1 STRUCTURE, A UNIQUE TRIMERIC GLUTAT TRANSFERASE CAPABLE OF DEGLUTATHIONYLATION AND ANTI PRODRUG ACTIVATION. PROC.NATL.ACAD.SCI.USA V. 109 11693 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1451;
A:1452;
A:1453;
A:1454;
A:1455;
A:1456;
B:1447;
B:1448;
B:1449;
B:1450;
B:1451;
C:1453;
C:1454;
C:1455;
C:1456;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GSH A:1449;
A:1450;
B:1445;
B:1446;
C:1451;
C:1452;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AGS 2.3 Å EC: 1.-.-.- LEISHMANIA TDR1 - A UNIQUE TRIMERIC GLUTATHIONE TRANSFERASE LEISHMANIA INFANTUM TRANSFERASE LEISHMANIASIS DE-GLUATHIONYLATION
Ref.: LEISHMANIA TDR1 STRUCTURE, A UNIQUE TRIMERIC GLUTAT TRANSFERASE CAPABLE OF DEGLUTATHIONYLATION AND ANTI PRODRUG ACTIVATION. PROC.NATL.ACAD.SCI.USA V. 109 11693 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 4AGS - 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 247 families.
1 4AGS - 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 177 families.
1 4AGS - 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 : 4AGS; Ligand: GSH; Similar sites found: 78
This union binding pocket(no: 1) in the query (biounit: 4ags.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1K1Y MAL 0.02069 0.40616 1.27389
2 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 0.0007831 0.47012 2.63158
3 2IMF GSH 0.001586 0.47095 2.95567
4 4PIO AVI 0.03237 0.40887 3.09598
5 4PIO SAH 0.04502 0.40225 3.09598
6 1YZX GSF 0.004985 0.4322 3.09735
7 1R4W GSH 0.001354 0.4198 3.09735
8 1YDK GTX 0.003129 0.46019 3.18471
9 2HYV UAP SGN IDS SGN IDS 0.01267 0.40176 3.57143
10 1LTH NAD 0.03902 0.40211 3.76176
11 5KQA GSH 0.000003366 0.5864 3.78788
12 3JRS A8S 0.01443 0.41625 3.84615
13 4TR1 GSH 0.000009159 0.55902 4.34783
14 2WCI GSH 0.0005348 0.42961 4.44444
15 1FMB HYB 0.01532 0.40338 4.80769
16 4USS GSH 0.0000001335 0.64115 5.23077
17 5AN1 GSH 0.01476 0.40116 5.47945
18 3GX0 GDS 0.0000001768 0.50789 5.5814
19 1AXD GGL CYW GLY 0.00001943 0.53641 5.74163
20 2V73 SIA 0.009884 0.4065 5.75916
21 2C3Q GTX 0.00009684 0.5125 6.15711
22 2QRD ATP 0.02145 0.40569 6.28743
23 2ON5 GSH 0.001968 0.43928 6.31068
24 2YCD GTB 0.0006534 0.47142 6.52174
25 1ZL9 GSH 0.0002387 0.44301 6.76329
26 5AMH EF2 0.008101 0.40946 7.2
27 2AAW GTX 0.002077 0.45764 7.20721
28 4G19 GSH 0.00009668 0.51253 7.50988
29 4I53 1C1 0.01744 0.41031 7.82123
30 4F0B GDS 0.00003518 0.43066 8.48214
31 3F6D GTX 0.00001487 0.56183 9.58904
32 3N5O GSH 0.00000009917 0.67498 9.78723
33 1V2A GTS 0.0000003176 0.60371 10
34 1DUG GSH 0.04415 0.40689 10.2564
35 1ML6 GBX 0.01128 0.44611 10.8597
36 2JAC GSH 0.0000008077 0.61849 10.9091
37 5GZZ GSH 0.01168 0.40378 11.0092
38 3VPQ GSH 0.0002054 0.44599 11.2745
39 1N2A GTS 0.001146 0.46186 11.8896
40 2IMI GSH 0.00000004102 0.69101 12.6697
41 1JLV GSH 0.000005089 0.5686 12.9187
42 1PN9 GTX 0.00001307 0.56738 12.9187
43 3O76 GTB 0.002876 0.44638 12.9187
44 3L4N GSH 0.00000398 0.5772 14.1732
45 1M0U GSH 0.001522 0.44861 14.8594
46 3VWX GSH 0.00000007873 0.65225 14.8649
47 1R5A GTS 0.0000004296 0.62101 15.1376
48 1K0D GSH 0.00003368 0.54117 15.3846
49 3IBH GSH 0.0000009795 0.62739 15.4506
50 3W8S GSH 0.000881 0.44526 15.534
51 1PD2 GSH 0.0006954 0.43773 15.5779
52 2GSR GTS 0.001402 0.43578 16.4251
53 4ZB6 GDS 0.000001957 0.45965 16.5919
54 5F06 GSH 0.000001623 0.55443 16.7728
55 2WUL GSH 0.001445 0.44882 16.9492
56 4RI6 GSH 0.00000008363 0.65571 17.6744
57 5F05 GSH 0.0000000645 0.61146 18.8679
58 1U3I GSH 0.002008 0.44231 19.4313
59 3C8E GSH 0.000004741 0.57741 19.4444
60 4YH2 GSH 0.0000002337 0.63392 19.8198
61 2C80 GTX 0.00808 0.44592 19.9052
62 2HNL GSH 0.002913 0.43394 20.8889
63 3RHC GSH 0.002155 0.44034 23.8938
64 5H5L GSH 0.001428 0.42496 26.7327
65 2PVQ GSH 0.0002799 0.49748 27.3632
66 4G10 GSH 0.00005047 0.56869 29.0566
67 3WD6 GSH 0.000000001158 0.71544 30.8594
68 4PNG GSF 0.000001086 0.57754 31.0044
69 1FW1 GSH 0.0000000787 0.57159 31.0185
70 3WYW GSH 0.000002563 0.57901 31.4815
71 2VO4 GTB 0.0000003706 0.47292 31.9635
72 5ECP GSH 0.000002962 0.52898 32.287
73 2V6K TGG 0.00002829 0.55036 32.7103
74 1OYJ GSH 0.000001057 0.60286 32.9004
75 4IS0 GDS 0.000000003888 0.74266 34.4398
76 4IS0 1R4 0.00000002955 0.71116 34.4398
77 5LOL GSH 0.00000004391 0.69021 37.2093
78 1GWC GTX 0.000002453 0.54685 37.8261
Pocket No.: 2; Query (leader) PDB : 4AGS; 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: 4ags.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4AGS; 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: 4ags.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4AGS; 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: 4ags.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4AGS; Ligand: GSH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4ags.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4AGS; 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: 4ags.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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