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Receptor
PDB id Resolution Class Description Source Keywords
2WUL 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE HUMAN GLUTAREDOXIN 5 WITH BOUND GLU 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 GLU 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 1443 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 1205 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 1039 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: 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 : 2WUL; Ligand: GSH; Similar sites found with APoc: 79
This union binding pocket(no: 1) in the query (biounit: 2wul.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5ECS GSH None
2 5A4W QCT None
3 1YDK GTX None
4 4YH2 GSH None
5 3W8S GSH None
6 2AAW GTX None
7 2ON5 GSH None
8 5F06 GSH 1.69492
9 3F6D GTX 2.54237
10 1ZL9 GSH 3.38983
11 3VPQ GSH 3.38983
12 5H5L GSH 3.38983
13 2VO4 GTB 3.65297
14 3WD6 GSH 4.23729
15 3VWX GSH 4.23729
16 4F0B GDS 4.23729
17 4USS GSH 4.23729
18 2HNL GSH 5.08475
19 5ZWP GSH 5.08475
20 3IK7 BOB 5.08475
21 5AN1 GSH 5.08475
22 5LHT TIH 5.08475
23 2GSR GTS 5.9322
24 3IE3 GSH 5.9322
25 3IE3 N11 5.9322
26 5ECP GSH 5.9322
27 3O76 GTB 5.9322
28 5G5F GSH 5.9322
29 1VF1 GSH 5.9322
30 4TXJ THM 5.9322
31 5F05 GSH 5.9322
32 1GR0 NAD 5.9322
33 4RI6 GSH 5.9322
34 6GCB GSH 6.77966
35 2IMF GSH 6.77966
36 2IMF TOM 6.77966
37 1PD2 GSH 6.77966
38 1R4W GSH 6.77966
39 3N5O GSH 7.62712
40 3ISO GSH 7.62712
41 6F05 GTS 7.62712
42 1PN9 GTX 8.13397
43 6F68 4EU 8.47458
44 6F68 GSH 8.47458
45 3C8E GSH 8.47458
46 2FHE GSH 8.47458
47 1JLV GSH 8.47458
48 1DUG GSH 8.47458
49 2IMI GSH 8.47458
50 1GWC GTX 8.47458
51 3PMA SCR 8.47458
52 1OYJ GSH 9.32203
53 3A06 NDP 9.32203
54 1TU7 GSH 9.32203
55 5FHI GSH 9.32203
56 1U3I GSH 9.32203
57 1V2A GTS 10.1695
58 3WYW GSH 10.1695
59 6EP7 GSH 11.0169
60 5UUO GSH 11.0169
61 1ML6 GBX 11.0169
62 4IS0 GDS 11.0169
63 2JK0 ASP 11.0169
64 1XW6 GSH 11.0169
65 3IBH GSH 11.8644
66 6F70 GSH 11.8644
67 4LWA Q13 13.5593
68 1NVM NAD 13.5593
69 5YWX 93C 14.4068
70 5YWX GSH 14.4068
71 4AGS GSH 16.9492
72 4G19 GSH 16.9492
73 1COY FAD 16.9492
74 1AXD GGL CYW GLY 17.7966
75 4WR4 GSH 19.4915
76 2Y6Q FAD 19.4915
77 5LOL GSH 24.5763
78 3V3L V3L 24.7059
79 3L4N GSH 38.1356
Pocket No.: 2; Query (leader) PDB : 2WUL; Ligand: GSH; Similar sites found with APoc: 18
This union binding pocket(no: 2) in the query (biounit: 2wul.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2X6T NAP 3.38983
2 1EQ2 NAP 3.38983
3 3OIG NAD 5.08475
4 1GSU GTX 6.77966
5 1K0D GSH 7.62712
6 4G10 GSH 8.47458
7 1FW1 GSH 8.47458
8 4Q9N NAI 8.47458
9 2C3Q GTX 9.32203
10 3ATY FMN 9.32203
11 2C4J GSO 10.1695
12 4IS0 1R4 11.0169
13 3GST GPR 11.8644
14 2V6K TGG 12.7119
15 1R5A GTS 13.5593
16 5U5N NAD 20.339
17 3AD8 PYC 31.3559
18 3AD8 FAD 31.3559
Pocket No.: 3; Query (leader) PDB : 2WUL; Ligand: GSH; Similar sites found with APoc: 13
This union binding pocket(no: 3) in the query (biounit: 2wul.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3OJF IMJ 4.23729
2 3OJF NDP 4.23729
3 1S4P GDP 5.9322
4 1S4P MMA 5.9322
5 1QG6 NAD 6.77966
6 4CCW VKC 7.62712
7 3WLE NAD 7.62712
8 1TB3 FMN 8.47458
9 2P1C GG3 8.47458
10 6F5W KG1 8.47458
11 1H74 ADP 8.47458
12 5FFF NAP 17.7966
13 1QM5 PLP 25.4237
Pocket No.: 4; Query (leader) PDB : 2WUL; Ligand: GSH; Similar sites found with APoc: 5
This union binding pocket(no: 4) in the query (biounit: 2wul.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5YZ2 AMP 5.08475
2 5THQ NDP 10.1695
3 2GU8 796 16.1017
4 5FEU NAP 17.7966
5 2Y6Q I7T 19.4915
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