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: 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 : 3L4N; Ligand: GSH; Similar sites found: 101
This union binding pocket(no: 1) in the query (biounit: 3l4n.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VO4 GTB 0.000005295 0.60505 None
2 5A4W QCT 0.00005109 0.57844 None
3 1V2A GTS 0.000007225 0.56009 None
4 1FW1 GSH 0.0001057 0.51858 None
5 3IE3 N11 0.0003118 0.51624 None
6 3IE3 GSH 0.0003118 0.51624 None
7 3O76 GTB 0.0007317 0.47966 None
8 1N2A GTS 0.003044 0.44477 None
9 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 0.003233 0.44342 None
10 1R4W GSH 0.0003977 0.43045 None
11 1AXD GGL CYW GLY 0.0002638 0.4697 1.5748
12 3VWX GSH 0.000004829 0.57311 2.3622
13 3K87 FAD 0.01858 0.42647 2.3622
14 4YH2 GSH 0.000003734 0.58285 3.14961
15 5F05 GSH 0.000006946 0.57239 3.14961
16 4ZBA GDS 0.00009736 0.5443 3.14961
17 1PD2 GSH 0.0004991 0.45467 3.14961
18 2C3Q GTX 0.001714 0.45414 3.14961
19 1ML6 GBX 0.03803 0.41838 3.14961
20 4POW OP1 0.01931 0.41169 3.14961
21 1RP0 AHZ 0.0464 0.4047 3.14961
22 3WD6 GSH 0.000001896 0.58992 3.93701
23 3IBH GSH 0.00006266 0.53881 3.93701
24 2YCD GTB 0.0004049 0.48606 3.93701
25 3VPQ GSH 0.0001048 0.47053 3.93701
26 5F06 GSH 0.0003093 0.44505 3.93701
27 4USS GSH 0.000008224 0.56112 4.72441
28 2IMF GSH 0.0001175 0.53359 4.72441
29 1K0D GSH 0.00007254 0.52959 4.72441
30 2VCX GSH 0.001139 0.51087 4.72441
31 2VCX D26 0.001139 0.51087 4.72441
32 1OYJ GSH 0.0001148 0.50121 4.72441
33 2V6K TGG 0.000769 0.48133 4.72441
34 1YDK GTX 0.004983 0.45136 4.72441
35 3ZLB ANP 0.006789 0.43629 4.72441
36 1Q0H NDP 0.03258 0.42472 4.72441
37 1Q0H FOM 0.03063 0.42472 4.72441
38 1Y1P NMN AMP PO4 0.03302 0.40106 4.72441
39 4IS0 1R4 0.00001181 0.58431 5.51181
40 4IS0 GDS 0.000009322 0.57963 5.51181
41 1R5A GTS 0.000031 0.53583 5.51181
42 4G19 GSH 0.002013 0.44927 5.51181
43 1YZX GSF 0.003132 0.44517 5.51181
44 3GST GPR 0.01832 0.4173 5.51181
45 4OOE NDP 0.0235 0.41374 5.51181
46 4PNG GSF 0.000003634 0.58359 6.29921
47 1R18 SAH 0.01154 0.4238 6.29921
48 3I8P 840 0.01423 0.4119 6.29921
49 2PVQ GSH 0.0001599 0.51417 7.08661
50 3C8E GSH 0.0004841 0.48239 7.08661
51 4G10 GSH 0.005936 0.45909 7.08661
52 1JG3 ADN 0.02153 0.41758 7.08661
53 4R1S NAP 0.03373 0.40357 7.08661
54 3W8S GSH 0.0001466 0.49497 7.87402
55 4O33 TZN 0.04795 0.41395 7.87402
56 4O33 3PG 0.04795 0.41395 7.87402
57 5SZH GNP 0.02408 0.41359 7.87402
58 2Y6Q FAD 0.04993 0.4009 7.87402
59 5LOL GSH 0.00000001943 0.63252 8.66142
60 5ECP GSH 0.00008321 0.52047 8.66142
61 3WYW GSH 0.000205 0.49158 8.66142
62 2ON5 GSH 0.0005079 0.4567 8.66142
63 3MJE NDP 0.02726 0.41417 8.66142
64 3LU1 NAD 0.03144 0.41044 8.66142
65 3WOL VAL TYR 0.04383 0.4005 8.66142
66 2AAW GTX 0.001175 0.47281 9.44882
67 1VF1 GSH 0.009875 0.42283 9.44882
68 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.0394 0.41171 9.44882
69 4JOB TLA 0.00844 0.41008 9.44882
70 1JLV GSH 0.0003255 0.48465 10.2362
71 1TU7 GSH 0.0005082 0.48328 10.2362
72 3WLE NAD 0.03231 0.41479 10.2362
73 2IMI GSH 0.000003836 0.59847 11.0236
74 3N5O GSH 0.00003088 0.5541 11.0236
75 3F6D GTX 0.0001444 0.51585 11.0236
76 3IK7 BOB 0.01501 0.41103 11.0236
77 1ZL9 GSH 0.0001318 0.46731 11.811
78 4ZB6 GDS 0.00001188 0.58359 12.5984
79 1DUG GSH 0.03853 0.41065 12.5984
80 2WCI GSH 0.0000001011 0.60061 13.3858
81 1PN9 GTX 0.0001643 0.51558 13.3858
82 5H5L GSH 0.000502 0.4772 13.3858
83 4AGS GSH 0.00000398 0.5772 14.1732
84 1M0U GSH 0.001672 0.44242 14.1732
85 2J0W ADP 0.02372 0.40134 14.1732
86 1GWC GTX 0.000002747 0.52547 15.748
87 4F0B GDS 0.0001474 0.52351 16.5354
88 2HNL GSH 0.0003789 0.48051 16.5354
89 2CJA ATP 0.0212 0.40228 16.5354
90 2GSR GTS 0.001038 0.45893 18.8976
91 4C0R GDS 0.02254 0.4117 22.8346
92 1U3I GSH 0.0004804 0.4694 24.4094
93 2C80 GTX 0.002241 0.47827 25.1968
94 1E4E PHY 0.02021 0.40324 25.1968
95 1OBV FMN 0.0174 0.41183 28.3465
96 4RI6 GSH 0.000009774 0.56099 37.0079
97 2WUL GSH 0.0000005258 0.62542 38.1356
98 5KQA GSH 0.00000000001903 0.79965 42.5197
99 3RHC GSH 0.00000002554 0.68946 42.5197
100 2JAC GSH 0.000000000007029 0.82008 44.5455
101 4TR1 GSH 0.000000005359 0.71507 44.5652
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