Receptor
PDB id Resolution Class Description Source Keywords
2WUL 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE HUMAN GLUTAREDOXIN 5 WITH BOUND GLUTATHIONE IN AN FES CLUSTER HOMO SAPIENS CHROMOSOME 14 OPEN READING FRAME 87 OXIDOREDUCTASE THIOREDFAMILY GLRX5 PR01238 FLB4739
Ref.: THE CRYSTAL STRUCTURE OF HUMAN GLRX5: IRON SULPHUR COORDINATION, TETRAMERIC ASSEMBLY AND MONOMER ACTIV BIOCHEM.J. V. 433 303 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:1150;
D:1150;
D:1151;
D:1152;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
FES A:1150;
C:1149;
Part of Protein;
Part of Protein;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
GSH A:300;
B:300;
C:300;
D:300;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
PEG B:1151;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WUL 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE HUMAN GLUTAREDOXIN 5 WITH BOUND GLUTATHIONE IN AN FES CLUSTER HOMO SAPIENS CHROMOSOME 14 OPEN READING FRAME 87 OXIDOREDUCTASE THIOREDFAMILY GLRX5 PR01238 FLB4739
Ref.: THE CRYSTAL STRUCTURE OF HUMAN GLRX5: IRON SULPHUR COORDINATION, TETRAMERIC ASSEMBLY AND MONOMER ACTIV BIOCHEM.J. V. 433 303 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2WUL - 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 2WUL - 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 922 families.
1 2WCI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2WUL - 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 : 2WUL; Ligand: GSH; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 2wul.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YH2 GSH 0.003801 0.42306 None
2 2ON5 GSH 0.01169 0.40439 None
3 3F6D GTX 0.002439 0.44452 2.54237
4 3VPQ GSH 0.001345 0.45212 3.38983
5 5H5L GSH 0.00539 0.4099 3.38983
6 3WD6 GSH 0.002708 0.4385 4.23729
7 3VWX GSH 0.002947 0.4337 4.23729
8 4USS GSH 0.006664 0.41635 4.23729
9 2HNL GSH 0.003212 0.42653 5.08475
10 5AN1 GSH 0.01438 0.40054 5.08475
11 2GSR GTS 0.002584 0.43103 5.9322
12 3O76 GTB 0.00606 0.42506 5.9322
13 5ECP GSH 0.007336 0.41431 5.9322
14 5F05 GSH 0.008086 0.40745 5.9322
15 1GR0 NAD 0.04263 0.40291 5.9322
16 4RI6 GSH 0.01108 0.40092 5.9322
17 3N5O GSH 0.004775 0.43216 7.62712
18 3ISO GSH 0.009063 0.4108 7.62712
19 1PN9 GTX 0.00389 0.43656 8.13397
20 2IMI GSH 0.0009804 0.46398 8.47458
21 3C8E GSH 0.003528 0.42983 8.47458
22 1DUG GSH 0.02886 0.41297 8.47458
23 1GWC GTX 0.004191 0.41278 8.47458
24 1JLV GSH 0.009066 0.40508 8.47458
25 3PMA SCR 0.02267 0.40405 8.47458
26 1OYJ GSH 0.0009057 0.46334 9.32203
27 1U3I GSH 0.01471 0.40061 9.32203
28 1V2A GTS 0.003323 0.4343 10.1695
29 3WYW GSH 0.008809 0.41041 10.1695
30 4IS0 1R4 0.01659 0.41036 11.0169
31 4IS0 GDS 0.01248 0.40957 11.0169
32 1XW6 GSH 0.04954 0.4023 11.0169
33 3IBH GSH 0.003598 0.44019 11.8644
34 4LWA Q13 0.03496 0.41232 13.5593
35 4AGS GSH 0.001445 0.44882 16.9492
36 4G19 GSH 0.002159 0.44013 16.9492
37 1AXD GGL CYW GLY 0.004872 0.42301 17.7966
38 5LOL GSH 0.00006639 0.52948 24.5763
39 3L4N GSH 0.0000005258 0.62542 38.1356
Pocket No.: 2; Query (leader) PDB : 2WUL; Ligand: GSH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2wul.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2WUL; Ligand: GSH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2wul.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2WUL; Ligand: GSH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2wul.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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