Receptor
PDB id Resolution Class Description Source Keywords
4TR1 1.58 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GSH-BOUND CGRX2/C15S ALKALIPHILUS OREMLANDII GLUTAREDOXIN GSH OXIDOREDUCTASE
Ref.: THE GSH- AND GSSG-BOUND STRUCTURES OF GLUTAREDOXIN CLOSTRIDIUM OREMLANDII. ARCH.BIOCHEM.BIOPHYS. V.564C 20 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:101;
B:101;
Valid;
Valid;
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
4TR1 1.58 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GSH-BOUND CGRX2/C15S ALKALIPHILUS OREMLANDII GLUTAREDOXIN GSH OXIDOREDUCTASE
Ref.: THE GSH- AND GSSG-BOUND STRUCTURES OF GLUTAREDOXIN CLOSTRIDIUM OREMLANDII. ARCH.BIOCHEM.BIOPHYS. V.564C 20 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4TR1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 4TR0 - GDS C20 H32 N6 O12 S2 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 1068 families.
1 4TR1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 4TR0 - GDS C20 H32 N6 O12 S2 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 922 families.
1 4TR1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 4TR0 - GDS C20 H32 N6 O12 S2 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 : 4TR1; Ligand: GSH; Similar sites found: 76
This union binding pocket(no: 1) in the query (biounit: 4tr1.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5LOL GSH 0.000001662 0.60329 None
2 3N5O GSH 0.0001852 0.51361 None
3 3F6D GTX 0.002133 0.45604 None
4 2HNL GSH 0.003717 0.43214 None
5 2V6K TGG 0.006781 0.43196 None
6 3C8E GSH 0.004868 0.43188 None
7 3WYW GSH 0.002175 0.42685 None
8 3KA2 2NC 0.03831 0.42327 None
9 1SIV PSI 0.02854 0.41664 None
10 1N2A GTS 0.01338 0.41144 None
11 2O4N TPV 0.0296 0.40832 None
12 3S43 478 0.03961 0.40563 None
13 3GGU 017 0.03751 0.40539 None
14 4NJS G08 0.04953 0.40237 None
15 1FMB HYB 0.02002 0.4009 None
16 1PN9 GTX 0.002862 0.45077 2.17391
17 3W8S GSH 0.003887 0.42501 2.17391
18 5F05 GSH 0.001073 0.423 2.17391
19 2C80 GTX 0.04804 0.40429 2.17391
20 1U3I GSH 0.01133 0.40156 2.17391
21 2AAW GTX 0.002495 0.45538 2.25225
22 1GWC GTX 0.000004597 0.51776 3.26087
23 3SIX GDP 0.005796 0.42771 3.26087
24 3O76 GTB 0.0076 0.42669 3.26087
25 2YCD GTB 0.008747 0.41875 3.26087
26 3T3C 017 0.03082 0.41009 3.26087
27 1QRP HH0 0.03217 0.40661 3.26087
28 2ON5 GSH 0.007656 0.40268 3.26087
29 4AGS GSH 0.000009159 0.55902 4.34783
30 2C3Q GTX 0.0002236 0.50024 4.34783
31 3ZOD HQE 0.02559 0.41251 4.34783
32 3VWX GSH 0.00002354 0.53902 5.43478
33 4RI6 GSH 0.001038 0.4593 5.43478
34 3IE3 GSH 0.005608 0.44844 5.43478
35 1JLV GSH 0.004443 0.42899 5.43478
36 1R4W GSH 0.0006834 0.42013 5.43478
37 1R5A GTS 0.0002954 0.4876 6.52174
38 3K87 FAD 0.01503 0.43118 6.52174
39 3KH5 ADP 0.04013 0.42895 6.52174
40 5KOR GDP 0.01578 0.41561 6.52174
41 2PVQ GSH 0.001446 0.46504 7.6087
42 4G19 GSH 0.005544 0.42694 7.6087
43 4OOE NDP 0.01632 0.42175 7.6087
44 2RGO FAD 0.02994 0.41978 7.6087
45 3LU1 NAD 0.03039 0.41045 7.6087
46 1OYJ GSH 0.001429 0.44776 8.69565
47 2GSR GTS 0.008463 0.41273 8.69565
48 3B1F NAD 0.02953 0.40195 8.69565
49 3GST GPR 0.03849 0.40138 8.69565
50 1AXD GGL CYW GLY 0.00632 0.40588 9.78261
51 3VPQ GSH 0.0033 0.40584 9.78261
52 1YDK GTX 0.006358 0.44599 10.8696
53 1Q0H NDP 0.04888 0.41443 10.8696
54 1Q0H FOM 0.04606 0.41443 10.8696
55 1TU7 GSH 0.00747 0.42326 11.9565
56 4M7V NAP 0.03074 0.41286 11.9565
57 4M7V RAR 0.04885 0.41286 11.9565
58 2DFV NAD 0.03109 0.4081 13.0435
59 4USS GSH 0.000006171 0.54355 15.2174
60 1K0D GSH 0.0001217 0.51863 15.2174
61 2RHO GSP 0.03046 0.40388 15.2174
62 2IMI GSH 0.00001337 0.56962 16.3043
63 1FW1 GSH 0.0006769 0.47721 17.3913
64 3IK7 BOB 0.02292 0.40302 18.4783
65 1V2A GTS 0.0001111 0.50067 21.7391
66 2IMF GSH 0.00001271 0.58599 23.913
67 5ECP GSH 0.0004664 0.42475 23.913
68 1VF1 GSH 0.01342 0.41574 27.1739
69 3IBH GSH 0.000867 0.47949 28.2609
70 1YZX GSF 0.00006686 0.5321 29.3478
71 4IS0 1R4 0.0002234 0.51628 30.4348
72 4IS0 GDS 0.0001849 0.51186 30.4348
73 4G10 GSH 0.0148 0.43683 30.4348
74 4YH2 GSH 0.00005808 0.5232 31.5217
75 3WD6 GSH 0.00001759 0.54081 36.9565
76 3L4N GSH 0.000000005359 0.71507 44.5652
Pocket No.: 2; Query (leader) PDB : 4TR1; Ligand: GSH; Similar sites found: 27
This union binding pocket(no: 2) in the query (biounit: 4tr1.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WSJ MK1 0.01909 0.42783 None
2 2FXD DR7 0.02765 0.4151 None
3 3U7S 017 0.02528 0.4132 None
4 6FIV 3TL 0.01438 0.41239 None
5 4L1A AB1 0.02196 0.40921 None
6 1CZI PRO PHI SMC NOR 0.02224 0.41381 2.17391
7 3QT6 2P0 0.02036 0.42381 3.26087
8 2P3C 3TL 0.04696 0.41182 3.26087
9 3I8P 840 0.01572 0.40864 3.26087
10 4F07 FAD 0.02115 0.40625 3.26087
11 4PIO SAH 0.03402 0.41156 4.34783
12 4PIO AVI 0.03442 0.40666 4.34783
13 1DUG GSH 0.0454 0.40211 4.34783
14 2VYN NAD 0.02505 0.41389 5.43478
15 2OD9 A1R NCA 0.04846 0.40253 5.43478
16 2AEB ABH 0.03237 0.40044 5.43478
17 3KH5 AMP 0.03671 0.42157 6.52174
18 4UUU SAM 0.01663 0.40568 7.6087
19 1KOL NAD 0.04848 0.40289 7.6087
20 4ER2 IVA VAL VAL STA ALA STA 0.03134 0.42095 8.69565
21 2VVL FAD 0.04828 0.40727 8.69565
22 1FQ5 0GM 0.04328 0.40469 8.69565
23 1BAI 0Q4 0.0252 0.4161 10.8696
24 4R1S NAP 0.0287 0.40333 11.9565
25 2QRD ADP 0.01166 0.41244 16.3043
26 2Y8L ADP 0.03035 0.42871 23.913
27 1ML6 GBX 0.04968 0.41159 28.2609
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