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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 318 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 280 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 187 families.
1 4AGS - 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 : 4AGS; Ligand: GSH; Similar sites found with APoc: 125
This union binding pocket(no: 1) in the query (biounit: 4ags.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3KPE TM3 None
2 1K1Y MAL 1.27389
3 2H7C SIA 2.12314
4 1U3U BNF 2.40642
5 1U3U NAD 2.40642
6 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 2.63158
7 5FI3 NAP 2.80112
8 2IMF TOM 2.95567
9 2IMF GSH 2.95567
10 4PIO AVI 3.09598
11 4PIO SAH 3.09598
12 1R4W GSH 3.09735
13 1YZX GSF 3.09735
14 1YDK GTX 3.18471
15 1QMG APX 3.39703
16 2HYV UAP SGN IDS SGN IDS 3.57143
17 1LTH NAD 3.76176
18 5KQA GSH 3.78788
19 3JRS A8S 3.84615
20 6GCB GSH 4
21 3IK7 BOB 4.05405
22 5FHI GSH 4.09836
23 2R4J 13P 4.24628
24 2R4J FAD 4.24628
25 4TR1 GSH 4.34783
26 2WCI GSH 4.44444
27 1TU7 GSH 4.80769
28 1FMB HYB 4.80769
29 1B09 PC 4.85437
30 5J3R GSH 4.92611
31 4BUY F37 5
32 2VZZ SCA 5.04587
33 4USS GSH 5.23077
34 4JX1 CAM 5.30973
35 5AN1 GSH 5.47945
36 3GX0 GDS 5.5814
37 1AXD GGL CYW GLY 5.74163
38 2V73 SIA 5.75916
39 4WR4 GSH 6.14754
40 2C3Q GTX 6.15711
41 1Z0N BCD 6.25
42 2QRD ATP 6.28743
43 2ON5 GSH 6.31068
44 2YCD GTB 6.52174
45 1ZL9 GSH 6.76329
46 2C4J GSO 6.88073
47 5AMH EF2 7.2
48 2AAW GTX 7.20721
49 4G19 GSH 7.50988
50 1EFV FAD 7.61905
51 1EFV AMP 7.61905
52 4I53 1C1 7.82123
53 4F0B GDS 8.48214
54 5YWX GSH 8.58586
55 5YWX 93C 8.58586
56 2FHE GSH 9.25926
57 4L2I FAD 9.5057
58 3F6D GTX 9.58904
59 3N5O GSH 9.78723
60 1V2A GTS 10
61 1DUG GSH 10.2564
62 1ML6 GBX 10.8597
63 2JAC GSH 10.9091
64 5GZZ GSH 11.0092
65 3VPQ GSH 11.2745
66 4XT0 GSH 11.7886
67 1N2A GTS 11.8896
68 3IE3 N11 11.9617
69 3IE3 GSH 11.9617
70 2IMI GSH 12.6697
71 1JLV GSH 12.9187
72 1PN9 GTX 12.9187
73 3O76 GTB 12.9187
74 5ZWP GSH 13.4615
75 5A4W QCT 13.6792
76 3L4N GSH 14.1732
77 1M0U GSH 14.8594
78 3VWX GSH 14.8649
79 1R5A GTS 15.1376
80 1K0D GSH 15.3846
81 3IBH GSH 15.4506
82 3W8S GSH 15.534
83 1PD2 GSH 15.5779
84 5UUO GSH 16.041
85 2GSR GTS 16.4251
86 4ZB6 GDS 16.5919
87 5F06 GSH 16.7728
88 2WUL GSH 16.9492
89 4ZBA GDS 17.0404
90 4RI6 GSH 17.6744
91 5F05 GSH 18.8679
92 1VF1 GSH 19.214
93 1U3I GSH 19.4313
94 3C8E GSH 19.4444
95 4YH2 GSH 19.8198
96 2C80 GTX 19.9052
97 2HNL GSH 20.8889
98 2GSQ GBI 23.7624
99 3RHC GSH 23.8938
100 5H5L GSH 26.7327
101 2PVQ GSH 27.3632
102 6F05 GTS 28.3721
103 4G10 GSH 29.0566
104 5G5F GSH 29.6943
105 5NWD 9C8 30.6122
106 3WD6 GSH 30.8594
107 4PNG GSF 31.0044
108 1FW1 GSH 31.0185
109 6F68 GSH 31.3008
110 6F68 4EU 31.3008
111 3WYW GSH 31.4815
112 2VO4 GTB 31.9635
113 5ECS GSH 32.287
114 5ECP GSH 32.287
115 6F70 GSH 32.5397
116 2V6K TGG 32.7103
117 4ZB8 GDS 32.8829
118 1OYJ GSH 32.9004
119 4IS0 GDS 34.4398
120 4IS0 1R4 34.4398
121 2DSA HPX 35.9606
122 2DSA GSH 35.9606
123 5LOL GSH 37.2093
124 6EP7 GSH 37.7273
125 1GWC GTX 37.8261
Pocket No.: 2; Query (leader) PDB : 4AGS; Ligand: GSH; Similar sites found with APoc: 43
This union binding pocket(no: 2) in the query (biounit: 4ags.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5UY8 AMZ 1.4862
2 5UY8 8UM 1.4862
3 1KOL NAD 1.50754
4 3GFB NAD 1.71429
5 4CMI NAP 2.08333
6 4CM8 NAP 2.08333
7 3JQG NAP 2.08333
8 3JQ9 NAP 2.08333
9 3JQ8 NAP 2.08333
10 3JQB NAP 2.08333
11 3JQF NAP 2.08333
12 4CME NAP 2.08333
13 4CLR NAP 2.08333
14 1GSU GTX 2.28311
15 3BGD SAH 2.30769
16 3BGD PM6 2.30769
17 3H4V NAP 2.43056
18 3H4V DVP 2.43056
19 2Q46 NAP 2.7668
20 5VYQ FON 3.13725
21 3ISO GSH 3.21101
22 5T9E NAP 3.32103
23 1ZEM NAD 3.81679
24 3QPB URA 3.90071
25 1GEG NAD 3.90625
26 2WD7 NAP 4.10448
27 5GXU FAD 4.24628
28 1R37 NAD 4.89914
29 2XOC ADE 4.98084
30 1YKI NFZ 5.06912
31 3LCC SAH 5.10638
32 4TXJ THM 5.74324
33 1H0H 2MD 6.15711
34 1XW6 GSH 6.42202
35 2XBP ATP 7.07965
36 5EEH SAH 7.44681
37 4JB0 ENO 8.10811
38 5YJI SAH 8.70488
39 6BJO DUY 8.8
40 2RIF AMP 9.92908
41 3GST GPR 10.5991
42 1B4P GPS 11.9816
43 1JE1 GMP 13.1356
Pocket No.: 3; Query (leader) PDB : 4AGS; Ligand: GSH; Similar sites found with APoc: 20
This union binding pocket(no: 3) in the query (biounit: 4ags.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4K49 HFQ 1.47059
2 2Y6Q I7T 1.50754
3 2Y6Q FAD 1.50754
4 2IRY DGT 1.65016
5 3VC1 SAH 1.92308
6 1KEV NDP 1.9943
7 1JQ3 AAT 2.02703
8 2IHK CSF 2.25564
9 2PHN GDP 2.3622
10 1PJS NAD 2.407
11 2HHP FLC 2.54777
12 5WX3 COA 2.77778
13 4UUG PXG 3.61446
14 1YKF NAP 4.26136
15 3OFK SAH 4.62963
16 4CE5 PDG 4.8048
17 2Z7R STU 6.23053
18 2MBR FAD 6.47059
19 2MBR EPU 6.47059
20 2GQT FAD 8.95522
Pocket No.: 4; Query (leader) PDB : 4AGS; Ligand: GSH; Similar sites found with APoc: 19
This union binding pocket(no: 4) in the query (biounit: 4ags.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2GJN NIS 1.52439
2 4YZN 4K5 1.74216
3 4HA6 FAD 2.12314
4 1K4M CIT 2.34742
5 3AQV TAK 2.53623
6 2DKH FAD 2.54777
7 2BZG SAH 2.58621
8 1U26 IHS 2.96736
9 5G3U FDA 3.07329
10 4HMX FMN 3.25581
11 4FFS BIG 3.34728
12 2Q9U FMN 3.60934
13 4TXI FAD 3.60934
14 5FOM A2H 3.78007
15 5G1N PAL 3.82166
16 4MSG 2C6 5.06912
17 4TMN 0PK 6.64557
18 2Y8L AMP 13.7931
19 2Y8L ADP 13.7931
Pocket No.: 5; Query (leader) PDB : 4AGS; Ligand: GSH; Similar sites found with APoc: 5
This union binding pocket(no: 5) in the query (biounit: 4ags.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2CDU ADP 1.10619
2 2IYF ERY 1.92771
3 3IHG FAD 3.39703
4 5L4R 73M 3.86473
5 4Q4K FMN 5.30786
Pocket No.: 6; Query (leader) PDB : 4AGS; Ligand: GSH; Similar sites found with APoc: 10
This union binding pocket(no: 6) in the query (biounit: 4ags.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1P0F NAP 1.87668
2 1QO8 FAD 1.91083
3 3R7F CP 2.30263
4 1FK8 NAD 2.72374
5 1EP2 FAD 4.24628
6 3CF6 SP1 7.18563
7 4NW6 2NS 8.97833
8 6AOV SIA GAL NAG GAL NAG 9.77011
9 2B3D FAD 9.80392
10 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 11.859
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