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Receptor
PDB id Resolution Class Description Source Keywords
3L4N 1.5 Å EC: 1.8.1.7 CRYSTAL STRUCTURE OF YEAST MONOTHIOL GLUTAREDOXIN GRX6 SACCHAROMYCES CEREVISIAE C-TERMINAL DOMAIN OF GRX6 OXIDOREDUCTASE
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF YEAS MONOTHIOL GLUTAREDOXIN GRX6 J.MOL.BIOL. V. 398 614 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:1;
Valid;
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
3L4N 1.5 Å EC: 1.8.1.7 CRYSTAL STRUCTURE OF YEAST MONOTHIOL GLUTAREDOXIN GRX6 SACCHAROMYCES CEREVISIAE C-TERMINAL DOMAIN OF GRX6 OXIDOREDUCTASE
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF YEAS MONOTHIOL GLUTAREDOXIN GRX6 J.MOL.BIOL. V. 398 614 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3L4N - 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 4 families.
1 3L4N - GSH C10 H17 N3 O6 S 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 2 families.
1 5J3R - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 3L4N - 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 : 3L4N; Ligand: GSH; Similar sites found with APoc: 135
This union binding pocket(no: 1) in the query (biounit: 3l4n.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5A4W QCT None
2 1V2A GTS None
3 1FW1 GSH None
4 3IE3 N11 None
5 3IE3 GSH None
6 1R4W GSH None
7 1N2A GTS None
8 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 None
9 2VO4 GTB None
10 3O76 GTB None
11 1BZY IMU None
12 1AXD GGL CYW GLY 1.5748
13 3VWX GSH 2.3622
14 5FHI GSH 2.3622
15 3K87 FAD 2.3622
16 6C8T EQJ 2.3622
17 4ZBA GDS 3.14961
18 4YH2 GSH 3.14961
19 5F05 GSH 3.14961
20 5UUO GSH 3.14961
21 1PD2 GSH 3.14961
22 1ML6 GBX 3.14961
23 3A06 NDP 3.14961
24 6G1P CIT 3.14961
25 2C3Q GTX 3.14961
26 1RP0 AHZ 3.14961
27 3WD6 GSH 3.93701
28 6F68 GSH 3.93701
29 6F68 4EU 3.93701
30 3VPQ GSH 3.93701
31 2YCD GTB 3.93701
32 5F06 GSH 3.93701
33 3IBH GSH 3.93701
34 6GCB GSH 4.72441
35 4USS GSH 4.72441
36 2IMF TOM 4.72441
37 2IMF GSH 4.72441
38 5YWX GSH 4.72441
39 5YWX 93C 4.72441
40 1OYJ GSH 4.72441
41 2V6K TGG 4.72441
42 1K0D GSH 4.72441
43 1YDK GTX 4.72441
44 3ZLB ANP 4.72441
45 1Q0H NDP 4.72441
46 1Q0H FOM 4.72441
47 4R5M 4NO 4.72441
48 1Y1P NMN AMP PO4 4.72441
49 4R5M NAP 4.72441
50 4IS0 1R4 5.51181
51 1R5A GTS 5.51181
52 6F70 GSH 5.51181
53 4IS0 GDS 5.51181
54 1YZX GSF 5.51181
55 3GST GPR 5.51181
56 4OOE NDP 5.51181
57 1GSU GTX 5.51181
58 4G19 GSH 5.51181
59 6C4T NA7 5.51181
60 1EZ4 NAD 5.66038
61 4PNG GSF 6.29921
62 1R18 SAH 6.29921
63 3I8P 840 6.29921
64 6AR9 3L4 6.29921
65 3C8E GSH 7.08661
66 4G10 GSH 7.08661
67 2PVQ GSH 7.08661
68 1JG3 ADN 7.08661
69 4R1S NAP 7.08661
70 1YKI NFZ 7.08661
71 3W8S GSH 7.87402
72 6F05 GTS 7.87402
73 1IIM TTP 7.87402
74 4O33 TZN 7.87402
75 4O33 3PG 7.87402
76 5SZH GNP 7.87402
77 2Y6Q FAD 7.87402
78 5LOL GSH 8.66142
79 5ECS GSH 8.66142
80 3WYW GSH 8.66142
81 5ECP GSH 8.66142
82 2ON5 GSH 8.66142
83 2C4J GSO 8.66142
84 3WOL VAL TYR 8.66142
85 2AAW GTX 9.44882
86 1VF1 GSH 9.44882
87 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 9.44882
88 4JOB TLA 9.44882
89 3OZG SSI 9.44882
90 1TU7 GSH 10.2362
91 1JLV GSH 10.2362
92 3WLE NAD 10.2362
93 5X8G S0N 10.2362
94 3F6D GTX 11.0236
95 2IMI GSH 11.0236
96 5G5F GSH 11.0236
97 3N5O GSH 11.0236
98 1T57 FMN 11.0236
99 3IK7 BOB 11.0236
100 1ZL9 GSH 11.811
101 6EP7 GSH 11.811
102 1TLL FMN 11.811
103 4XT0 GSH 12.5984
104 5ZWP GSH 12.5984
105 4ZB6 GDS 12.5984
106 1DUG GSH 12.5984
107 5GZZ GSH 12.5984
108 2WCI GSH 13.3858
109 1PN9 GTX 13.3858
110 5H5L GSH 13.3858
111 4AGS GSH 14.1732
112 1M0U GSH 14.1732
113 2GSQ GBI 14.1732
114 2J0W ADP 14.1732
115 1GWC GTX 15.748
116 2HNL GSH 16.5354
117 4F0B GDS 16.5354
118 2CJA ATP 16.5354
119 2FK8 SAM 17.3228
120 4ZB8 GDS 18.8976
121 2GSR GTS 18.8976
122 2DSA GSH 22.0472
123 2DSA HPX 22.0472
124 4C0R GDS 22.8346
125 1U3I GSH 24.4094
126 2C80 GTX 25.1968
127 1E4E PHY 25.1968
128 3GX0 GDS 28.3465
129 1OBV FMN 28.3465
130 4RI6 GSH 37.0079
131 2WUL GSH 38.1356
132 5KQA GSH 42.5197
133 3RHC GSH 42.5197
134 2JAC GSH 44.5455
135 4TR1 GSH 44.5652
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