Receptor
PDB id Resolution Class Description Source Keywords
2JAC 2.02 Å NON-ENZYME: OTHER GLUTAREDOXIN GRX1P C30S MUTANT FROM YEAST SACCHAROMYCES CEREVISIAE ELECTRON TRANSPORT REDOX-ACTIVE CENTER OXIDOREDUCTASE GLUTATHIONE GLUTAREDOXIN
Ref.: STRUCTURE OF GLUTAREDOXIN GRX1P C30S MUTANT FROM YE ACTA CRYSTALLOGR.,SECT.D V. 63 288 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:1000;
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
2JAC 2.02 Å NON-ENZYME: OTHER GLUTAREDOXIN GRX1P C30S MUTANT FROM YEAST SACCHAROMYCES CEREVISIAE ELECTRON TRANSPORT REDOX-ACTIVE CENTER OXIDOREDUCTASE GLUTATHIONE GLUTAREDOXIN
Ref.: STRUCTURE OF GLUTAREDOXIN GRX1P C30S MUTANT FROM YE ACTA CRYSTALLOGR.,SECT.D V. 63 288 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2JAC - 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 1068 families.
1 2JAC - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 2JAC - 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 : 2JAC; Ligand: GSH; Similar sites found: 97
This union binding pocket(no: 1) in the query (biounit: 2jac.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3N5O GSH 0.00001515 0.57389 None
2 4G10 GSH 0.001957 0.48788 None
3 3VPQ GSH 0.0002548 0.46645 None
4 1U3I GSH 0.000919 0.45653 None
5 5F06 GSH 0.0002198 0.43804 None
6 1YKJ FAD 0.03917 0.42924 None
7 1K4M NAD 0.01878 0.42133 None
8 3ZOD HQE 0.03207 0.40918 None
9 2GCG NDP 0.04028 0.40114 None
10 5N2I NAP 0.02565 0.40067 None
11 1OYJ GSH 0.00001322 0.5294 1.81818
12 1ZL9 GSH 0.0003145 0.46504 1.81818
13 2VO4 GTB 0.0000003857 0.43315 1.81818
14 3VWX GSH 0.0000009411 0.61499 2.72727
15 4RI6 GSH 0.00001738 0.55309 2.72727
16 2V6K TGG 0.0003757 0.49985 2.72727
17 2C3Q GTX 0.001022 0.46466 2.72727
18 1PD2 GSH 0.0009268 0.45166 2.72727
19 1Q0H FOM 0.03058 0.42634 2.72727
20 1Q0H NDP 0.03247 0.42634 2.72727
21 2AG8 NAP 0.01835 0.41115 2.72727
22 2D1S SLU 0.04873 0.40303 2.72727
23 4YH2 GSH 0.0000006784 0.62768 3.63636
24 3C8E GSH 0.0002459 0.49988 3.63636
25 2ON5 GSH 0.0006594 0.43891 3.63636
26 3B1F NAD 0.01244 0.42081 3.63636
27 2C80 GTX 0.003033 0.47036 4.54545
28 4G19 GSH 0.003903 0.43588 4.54545
29 2P53 NNG 0.01192 0.42195 4.54545
30 3U2U UDP 0.01981 0.42192 4.54545
31 4PIO AVI 0.03467 0.40745 4.54545
32 1CDO NAD 0.03046 0.40737 4.54545
33 1JLV GSH 0.0002023 0.497 5.45455
34 1PL6 NAD 0.02166 0.40893 5.45455
35 1PL6 572 0.04152 0.40621 5.45455
36 1YKF NAP 0.04849 0.40077 5.45455
37 2GSR GTS 0.0001054 0.51207 6.36364
38 3O76 GTB 0.0004574 0.49335 6.36364
39 2HNL GSH 0.0003495 0.48365 6.36364
40 5ECP GSH 0.00002318 0.46378 6.36364
41 1O97 AMP 0.04257 0.42584 6.36364
42 3VPH NAD 0.02433 0.41984 6.36364
43 1IIM TTP 0.03382 0.41641 6.36364
44 1Q3Q ANP 0.0267 0.41418 6.36364
45 3VPH OXM 0.03374 0.41349 6.36364
46 1EBF NAD 0.02367 0.40704 6.36364
47 2PVQ GSH 0.0002173 0.50866 7.27273
48 1R4W GSH 0.0001638 0.43584 7.27273
49 1DUG GSH 0.01676 0.4279 7.27273
50 5H5L GSH 0.0005956 0.42248 7.27273
51 4R1S NAP 0.02041 0.41531 7.27273
52 3WD6 GSH 0.0000007932 0.61515 8.18182
53 4IS0 1R4 0.00001579 0.58162 8.18182
54 4IS0 GDS 0.00001245 0.57756 8.18182
55 1K0D GSH 0.00006853 0.53501 8.18182
56 3IK7 BOB 0.006952 0.43107 8.18182
57 3GST GPR 0.01267 0.42427 8.18182
58 1B4P GPS 0.01652 0.41313 8.18182
59 1N2A GTS 0.006138 0.43031 8.45771
60 2IMF GSH 0.0000381 0.56129 9.09091
61 1TU7 GSH 0.0005175 0.48481 9.09091
62 3I8P 840 0.003046 0.44625 9.09091
63 3CIP ATP 0.04129 0.41564 9.09091
64 1KPH SAH 0.01985 0.40985 10
65 5T9E NAP 0.02649 0.40872 10
66 4AGS GSH 0.0000008077 0.61849 10.9091
67 1V2A GTS 0.000003761 0.5778 10.9091
68 1GWC GTX 0.0000003689 0.54231 10.9091
69 2AAW GTX 0.0003822 0.50055 10.9091
70 1YKI NFZ 0.04389 0.40589 10.9091
71 2IMI GSH 0.0000003836 0.65637 11.8182
72 1M0U GSH 0.001481 0.43327 11.8182
73 2VAP GDP 0.03851 0.40719 11.8182
74 1R5A GTS 0.000011 0.56136 12.7273
75 1YDK GTX 0.002175 0.46861 12.7273
76 4USS GSH 0.000003938 0.53455 13.6364
77 1AXD GGL CYW GLY 0.0008163 0.4351 13.6364
78 3ZLB ANP 0.008913 0.42885 13.6364
79 1XW6 GSH 0.02285 0.42505 13.6364
80 2YCD GTB 0.001259 0.46156 14.5455
81 1R18 SAH 0.009035 0.42795 14.5455
82 5T9F TYR 0.04692 0.40603 14.5455
83 1PN9 GTX 0.0000498 0.54496 15.4545
84 1L1E SAH 0.01448 0.41806 15.4545
85 5F05 GSH 0.00001371 0.48187 16.3636
86 1VF1 GSH 0.003882 0.44535 17.2727
87 1PJS NAD 0.02325 0.40218 19.0909
88 3F6D GTX 0.00004433 0.54493 21.8182
89 3WYW GSH 0.0001318 0.46885 21.8182
90 1ML6 GBX 0.01341 0.44243 23.6364
91 3IBH GSH 0.00001172 0.58017 24.5455
92 1FW1 GSH 0.00005108 0.53565 24.5455
93 3W8S GSH 0.0002571 0.48562 26.3636
94 1YZX GSF 0.001163 0.46663 27.2727
95 1TB3 FMN 0.02501 0.41634 32.7273
96 5LOL GSH 0.00000003089 0.69411 33.6364
97 3L4N GSH 0.000000000007029 0.82008 44.5455
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