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Receptor
PDB id Resolution Class Description Source Keywords
1K0D 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE URE2P IN COMPLEX WITH GLUTATHIONE SACCHAROMYCES CEREVISIAE NITRATE ASSIMILATION STRUCTURAL GENOMICS GENE REGULATION
Ref.: CRYSTAL STRUCTURES OF THE YEAST PRION URE2P FUNCTIO REGION IN COMPLEX WITH GLUTATHIONE AND RELATED COMP BIOCHEMISTRY V. 40 13564 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:355;
B:356;
C:357;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
307.323 C10 H17 N3 O6 S C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1K0D 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE URE2P IN COMPLEX WITH GLUTATHIONE SACCHAROMYCES CEREVISIAE NITRATE ASSIMILATION STRUCTURAL GENOMICS GENE REGULATION
Ref.: CRYSTAL STRUCTURES OF THE YEAST PRION URE2P FUNCTIO REGION IN COMPLEX WITH GLUTATHIONE AND RELATED COMP BIOCHEMISTRY V. 40 13564 2001
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 1K0B - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 1K0A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 1K0C - GTB C17 H22 N4 O8 S c1cc(ccc1C....
4 1K0D - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 1K0B - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 1K0A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 1K0C - GTB C17 H22 N4 O8 S c1cc(ccc1C....
4 1K0D - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3GX0 Kd = 2.4 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
2 4F0B - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
3 4ZBA Kd = 3.09 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
4 4ZBB - GDN C16 H19 N5 O10 S c1cc(c(cc1....
5 4ZB9 Kd = 3.09 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
6 4ZB6 Kd = 0.53 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
7 4ZB8 Kd = 0.94 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
8 4ZBD Kd = 1.6 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 1K0B - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 1K0A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
11 1K0C - GTB C17 H22 N4 O8 S c1cc(ccc1C....
12 1K0D - 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 : 1K0D; Ligand: GSH; Similar sites found with APoc: 114
This union binding pocket(no: 1) in the query (biounit: 1k0d.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1YZX GSF 0.884956
2 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 2.63158
3 2HHP FLC 2.69231
4 2VZ0 NAP 2.69231
5 2VZ0 D64 2.69231
6 4I90 CHT 3.07692
7 1FIQ FAD 3.46154
8 1R4W GSH 3.53982
9 3NRZ FAD 3.65854
10 5JIB OIA 3.84615
11 2BSA NAP 3.84615
12 1XW6 GSH 4.12844
13 1B4P GPS 4.14747
14 3RC1 NAP 4.23077
15 3WD6 GSH 4.29688
16 2AAW GTX 4.5045
17 1K4M CIT 4.69484
18 3L4N GSH 4.72441
19 2GSQ GBI 4.9505
20 3ITJ CIT 5
21 1GSU GTX 5.02283
22 2C4J GSO 5.04587
23 3RHC GSH 5.30973
24 1K1Y MAL 5.38462
25 2FHE GSH 5.55556
26 3O76 GTB 5.74163
27 1M0U GSH 6.0241
28 2Y8L ADP 6.89655
29 2Y8L AMP 6.89655
30 4G10 GSH 7.30769
31 6GCB GSH 7.30769
32 2WUL GSH 7.62712
33 4A59 AMP 7.69231
34 2JAC GSH 8.18182
35 5KQA GSH 8.33333
36 6F70 GSH 8.73016
37 4WR4 GSH 9.01639
38 4G19 GSH 9.09091
39 2WCI GSH 9.23077
40 3ISO GSH 9.63303
41 2IMF GSH 9.85222
42 2IMF TOM 9.85222
43 2PVQ GSH 9.95025
44 2GSR GTS 10.1449
45 3VPQ GSH 10.2941
46 4USS GSH 10.3846
47 6HQD SRT 10.3846
48 5G5F GSH 10.4803
49 3IE3 N11 10.5263
50 3IE3 GSH 10.5263
51 3C3N FMN 10.7692
52 1OYJ GSH 10.8225
53 5J3R GSH 10.8374
54 3W8S GSH 11.165
55 6F68 GSH 11.3821
56 6F68 4EU 11.3821
57 1ZL9 GSH 11.5942
58 2ON5 GSH 11.6505
59 1YDK GTX 11.7117
60 1ML6 GBX 11.7647
61 5AN1 GSH 11.8721
62 3GST GPR 11.9816
63 2HNL GSH 12.4444
64 3IK7 BOB 12.6126
65 5YWX GSH 12.6263
66 5YWX 93C 12.6263
67 1U3I GSH 12.7962
68 2C80 GTX 12.7962
69 3N5O GSH 13.1915
70 5H5L GSH 13.8614
71 5LOL GSH 14.4186
72 2V6K TGG 14.486
73 4TR1 GSH 15.2174
74 4AGS GSH 15.3846
75 4IS0 GDS 15.7676
76 4IS0 1R4 15.7676
77 1N2A GTS 15.9204
78 1PD2 GSH 16.5829
79 1TU7 GSH 16.8269
80 2C3Q GTX 17.004
81 1DUG GSH 18.8034
82 1V2A GTS 19.5238
83 2DSA HPX 19.7044
84 2DSA GSH 19.7044
85 2YCD GTB 20
86 5GZZ GSH 20.1835
87 3F6D GTX 21.4612
88 1R5A GTS 22.4771
89 1PN9 GTX 22.9665
90 2IMI GSH 24.8869
91 1GWC GTX 30.8696
92 1VF1 GSH 31.441
93 4RI6 GSH 33.9535
94 5FHI GSH 34.8361
95 3WYW GSH 35.1852
96 4XT0 GSH 36.1789
97 3VWX GSH 37.8378
98 4YH2 GSH 40.0901
99 1JLV GSH 40.1914
100 3IBH GSH 40.7725
101 5ECS GSH 40.8072
102 5ECP GSH 40.8072
103 5ZWP GSH 40.8654
104 4PNG GSF 43.2314
105 2VO4 GTB 43.8356
106 5UUO GSH 43.8462
107 6EP7 GSH 44.5455
108 1FW1 GSH 44.9074
109 3C8E GSH 45.7692
110 1AXD GGL CYW GLY 45.933
111 5F05 GSH 46.2264
112 5A4W QCT 48.1132
113 5F06 GSH 48.6111
114 6F05 GTS 49.7674
Pocket No.: 2; Query (leader) PDB : 1K0D; Ligand: GSH; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 1k0d.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3CYI ATP 1.81818
2 4NZ6 DLY 3.84615
3 1QM5 PLP 3.84615
4 3KIV ACA 5.06329
5 5XFV FMN 7.18563
Pocket No.: 3; Query (leader) PDB : 1K0D; Ligand: GSH; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 1k0d.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4I4Z 2NE 2.69231
2 4F07 FAD 3.15789
3 3GPO APR 3.57143
4 1OVD FMN 4.61538
5 1OVD ORO 4.61538
6 6A3J SOE 6.53846
7 2V92 ATP 6.89655
8 3BNK FMN 9.18367
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