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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;
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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
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 1443 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 1205 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 1039 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: 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 : 4TR1; Ligand: GSH; Similar sites found with APoc: 133
This union binding pocket(no: 1) in the query (biounit: 4tr1.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5LOL GSH None
2 3F6D GTX None
3 5YWX GSH None
4 5YWX 93C None
5 3WYW GSH None
6 2HNL GSH None
7 2DSA HPX None
8 2V6K TGG None
9 3C8E GSH None
10 2GSQ GBI None
11 3FSM 2NC None
12 1IDA 0PO None
13 2DSA GSH None
14 3KA2 2NC None
15 1SIV PSI None
16 3NWQ 2NC None
17 1H8P PC None
18 2O4N TPV None
19 3N5O GSH None
20 1N2A GTS None
21 3S43 478 None
22 3GGU 017 None
23 4NJS G08 None
24 4Q5M ROC None
25 1FMB HYB None
26 5T2Z 017 None
27 5A4W QCT 2.17391
28 1PN9 GTX 2.17391
29 3W8S GSH 2.17391
30 5G4L NDP 2.17391
31 5F05 GSH 2.17391
32 5FHI GSH 2.17391
33 2C80 GTX 2.17391
34 1U3I GSH 2.17391
35 2AAW GTX 2.25225
36 1GWC GTX 3.26087
37 3SIX GDP 3.26087
38 2YCD GTB 3.26087
39 3O76 GTB 3.26087
40 3T3C 017 3.26087
41 4F07 FAD 3.26087
42 1QRP HH0 3.26087
43 2ON5 GSH 3.26087
44 2VO4 GTB 4.34783
45 4AGS GSH 4.34783
46 2C3Q GTX 4.34783
47 3ZOD HQE 4.34783
48 3ZOD FMN 4.34783
49 3FV3 IVA VAL VAL STA ALA STA 4.34783
50 3VWX GSH 5.43478
51 1R4W GSH 5.43478
52 4RI6 GSH 5.43478
53 3IE3 GSH 5.43478
54 3IE3 N11 5.43478
55 4YHQ G10 5.43478
56 2ED4 FAD 5.43478
57 1YQD NAP 5.43478
58 1JLV GSH 5.43478
59 3BNK FMN 5.43478
60 1R5A GTS 6.52174
61 4ZL4 4PK 6.52174
62 1ZL9 GSH 6.52174
63 5ZWP GSH 6.52174
64 3KH5 ADP 6.52174
65 3K87 FAD 6.52174
66 3KH5 AMP 6.52174
67 5KOR GDP 6.52174
68 2PVQ GSH 7.6087
69 4OOE FOM 7.6087
70 4OOE NDP 7.6087
71 4G19 GSH 7.6087
72 2RGO FAD 7.6087
73 3WQQ IB3 7.6087
74 3WQQ NDP 7.6087
75 2OKK ABU 7.6087
76 6F70 GSH 8.33333
77 1OYJ GSH 8.69565
78 6C4T NA7 8.69565
79 2GSR GTS 8.69565
80 1Y1P NMN AMP PO4 8.69565
81 3B1F NAD 8.69565
82 3GST GPR 8.69565
83 6EP7 GSH 9.78261
84 5UUO GSH 9.78261
85 3VPQ GSH 9.78261
86 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 9.78261
87 1AXD GGL CYW GLY 9.78261
88 4A59 AMP 9.78261
89 1YDK GTX 10.8696
90 3A06 NDP 10.8696
91 1Q0H FOM 10.8696
92 1Q0H NDP 10.8696
93 4F0B GDS 11.9565
94 1TU7 GSH 11.9565
95 4M7V NAP 11.9565
96 4M7V RAR 11.9565
97 2DFV NAD 13.0435
98 4DPL NAP 13.0435
99 6GCB GSH 14.1304
100 4USS GSH 15.2174
101 1K0D GSH 15.2174
102 5H5L GSH 15.2174
103 2RHO GSP 15.2174
104 5GZZ GSH 15.2174
105 2IMI GSH 16.3043
106 4GID 0GH 16.3043
107 1FW1 GSH 17.3913
108 6F68 GSH 18.4783
109 6F68 4EU 18.4783
110 4JBI NDP 18.4783
111 3IK7 BOB 18.4783
112 1V2A GTS 21.7391
113 1PD2 GSH 22.8261
114 2IMF TOM 23.913
115 2IMF GSH 23.913
116 5G5F GSH 23.913
117 5ECS GSH 23.913
118 5ECP GSH 23.913
119 3MWS 017 25
120 5WJ6 B4A 25
121 1VF1 GSH 27.1739
122 3IBH GSH 28.2609
123 1ML6 GBX 28.2609
124 6F05 GTS 28.2609
125 1YZX GSF 29.3478
126 4IS0 1R4 30.4348
127 4G10 GSH 30.4348
128 4IS0 GDS 30.4348
129 4YH2 GSH 31.5217
130 2QZX IVA VAL VAL STA ALA STA 31.5217
131 3WD6 GSH 36.9565
132 5F06 GSH 43.4783
133 3L4N GSH 44.5652
Pocket No.: 2; Query (leader) PDB : 4TR1; Ligand: GSH; Similar sites found with APoc: 53
This union binding pocket(no: 2) in the query (biounit: 4tr1.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3WSJ MK1 None
2 2P3B 3TL None
3 6C8X BVR None
4 4M8X KGQ None
5 2FXD DR7 None
6 3U7S 017 None
7 6FIV 3TL None
8 4L1A AB1 None
9 2AZC 3TL None
10 1RZ1 FAD 2.17391
11 1RZ0 FAD 2.17391
12 1CZI PRO PHI SMC NOR 2.17391
13 3QT6 2P0 3.26087
14 3O03 GCO 3.26087
15 2P3C 3TL 3.26087
16 3I8P 840 3.26087
17 4PIO SAH 4.34783
18 1PVN MZP 4.34783
19 1WKR IVA VAL VAL STA ALA STA 4.34783
20 4PIO AVI 4.34783
21 6GIU L69 4.34783
22 1DUG GSH 4.34783
23 2IXB NAD 4.34783
24 2VYN NAD 5.43478
25 2APH AMU ALA GMA LYS DAL DAL NH2 5.43478
26 1GSU GTX 5.43478
27 2C3H GLC GLC 5.43478
28 2OD9 A1R NCA 5.43478
29 2AEB ABH 5.43478
30 1H82 GZZ 6.52174
31 1H82 FAD 6.52174
32 4I42 1HA 7.6087
33 3KAL HGS 7.6087
34 4UUU SAM 7.6087
35 4I4Z 2NE 7.6087
36 4ER2 IVA VAL VAL STA ALA STA 8.69565
37 4FDV 0UK 8.69565
38 2VVL FAD 8.69565
39 1FQ5 0GM 8.69565
40 5V7I 8Z1 8.69565
41 4YCA NDP 9.78261
42 2C4J GSO 9.78261
43 5TTJ FAD 10.8696
44 1BAI 0Q4 10.8696
45 4R1S NAP 11.9565
46 1UDY CS8 13.0435
47 3GFB NAD 14.1304
48 3NB0 G6P 14.1304
49 5YIC 8VO 15.2174
50 2QRD ADP 16.3043
51 2Y8L ADP 23.913
52 2V92 ATP 23.913
53 1QS8 IVA VAL VAL STA ALA STA 29.3478
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