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Receptor
PDB id Resolution Class Description Source Keywords
2WCI 1.9 Å NON-ENZYME: OTHER STRUCTURE OF E. COLI MONOTHIOL GLUTAREDOXIN GRX4 HOMODIMER ESCHERICHIA COLI REDOX-ACTIVE CENTER IRON-SULFUR CLUSTER SCAFFOLDER FE2S2 HOMODIMER TRANSPORT GLUTATHIONE THIOREDOXIN FOLD ELECTRTRANSPORT
Ref.: STRUCTURAL BASIS FOR DELIVERY OF THE INTACT [FE2S2] BY MONOTHIOL GLUTAREDOXIN. BIOCHEMISTRY V. 48 6041 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FES A:1114;
Part of Protein;
none;
submit data
175.82 Fe2 S2 S1[Fe...
GSH A:1115;
B:1115;
Valid;
Valid;
none;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
NA A:1116;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WCI 1.9 Å NON-ENZYME: OTHER STRUCTURE OF E. COLI MONOTHIOL GLUTAREDOXIN GRX4 HOMODIMER ESCHERICHIA COLI REDOX-ACTIVE CENTER IRON-SULFUR CLUSTER SCAFFOLDER FE2S2 HOMODIMER TRANSPORT GLUTATHIONE THIOREDOXIN FOLD ELECTRTRANSPORT
Ref.: STRUCTURAL BASIS FOR DELIVERY OF THE INTACT [FE2S2] BY MONOTHIOL GLUTAREDOXIN. BIOCHEMISTRY V. 48 6041 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 2WCI - 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 2WCI - 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 : 2WCI; Ligand: GSH; Similar sites found with APoc: 113
This union binding pocket(no: 1) in the query (biounit: 2wci.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3WYW GSH None
2 1YDK GTX None
3 6BWL NAD None
4 1PN9 GTX 1.48148
5 1R5A GTS 1.48148
6 1OYJ GSH 1.48148
7 1JLV GSH 1.48148
8 5X2Z 3LM 1.48148
9 2VO4 GTB 2.22222
10 5A4W QCT 2.22222
11 5GWT SIN 2.22222
12 1VPM COA 2.22222
13 3NY4 SMX 2.22222
14 5F05 GSH 2.83019
15 3F6D GTX 2.96296
16 1DUG GSH 2.96296
17 4WR4 GSH 2.96296
18 5U5N NAD 2.96296
19 1R4W GSH 2.96296
20 5F06 GSH 2.96296
21 5HMY LNY 2.96296
22 3FGC FMN 2.96296
23 2IMI GSH 3.7037
24 4G19 GSH 3.7037
25 3ISO GSH 3.7037
26 1ML6 GBX 3.7037
27 1VF1 GSH 3.7037
28 6F7L FAD 3.7037
29 5FHI GSH 4.44444
30 4AGS GSH 4.44444
31 2F1K NAP 4.44444
32 5UUO GSH 5.18518
33 5G5F GSH 5.18518
34 1V2A GTS 5.18518
35 1XW6 GSH 5.18518
36 4IS0 GDS 5.18518
37 4IS0 1R4 5.18518
38 3IK7 BOB 5.18518
39 1GZ4 ATP 5.18518
40 5DXT 5H5 5.18518
41 6F68 4EU 5.92593
42 6F68 GSH 5.92593
43 2C4J GSO 5.92593
44 2BES RES 5.92593
45 3WD6 GSH 5.92593
46 5UAV TFB 5.92593
47 5UAV NDP 5.92593
48 3ZV6 NAD 5.92593
49 5LHT TIH 5.92593
50 1TPY SAH 5.92593
51 5AN1 GSH 5.93607
52 4F0B GDS 6.66667
53 4RI6 GSH 6.66667
54 4ZRN NAD 6.66667
55 2AMT 1AA 6.66667
56 3GST GPR 7.40741
57 2FHE GSH 7.40741
58 5H5L GSH 7.40741
59 3IBH GSH 8.14815
60 6GCB GSH 8.14815
61 1TB3 FMN 8.14815
62 5BUK FAD 8.14815
63 6CI9 NAP 8.14815
64 3HEE R5P 8.14815
65 3AY6 NAI 8.88889
66 3AY6 BGC 8.88889
67 6F70 GSH 8.88889
68 3VPQ GSH 8.88889
69 1Q3Q ANP 8.88889
70 1K0D GSH 9.23077
71 5LOL GSH 9.62963
72 2ON5 GSH 9.62963
73 5ECS GSH 10.3704
74 6EP7 GSH 10.3704
75 3IE3 N11 10.3704
76 3IE3 GSH 10.3704
77 1GSU GTX 10.3704
78 5WGR FAD 10.3704
79 1PD2 GSH 10.3704
80 1GY8 NAD 10.3704
81 3W8S GSH 11.1111
82 6F05 GTS 11.1111
83 1FW1 GSH 11.1111
84 4XP7 FNR 11.1111
85 4K26 NDP 11.1111
86 2V6K TGG 11.1111
87 3TWD GOB 11.1111
88 5ZWP GSH 11.8519
89 3N5O GSH 11.8519
90 3O76 GTB 11.8519
91 3C8E GSH 12.5926
92 2AAW GTX 12.5926
93 2C3Q GTX 12.5926
94 3L4N GSH 13.3858
95 5YWX 93C 14.0741
96 5YWX GSH 14.0741
97 4G10 GSH 14.0741
98 5ECP GSH 14.0741
99 2HNL GSH 14.6667
100 1ZL9 GSH 14.8148
101 1TU7 GSH 15.5556
102 2IMF TOM 15.5556
103 2IMF GSH 15.5556
104 3SJU NDP 16.2963
105 1GWC GTX 17.037
106 3VWX GSH 17.037
107 4YH2 GSH 17.7778
108 2GSR GTS 17.7778
109 1AXD GGL CYW GLY 17.7778
110 4USS GSH 20.7407
111 2Y6Q FAD 21.4815
112 1B4P GPS 29.6296
113 3ITJ FAD 40
Pocket No.: 2; Query (leader) PDB : 2WCI; Ligand: GSH; Similar sites found with APoc: 20
This union binding pocket(no: 2) in the query (biounit: 2wci.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1U3I GSH 1.48148
2 3EWP APR 2.96296
3 3CV6 NAP 4.44444
4 3CV6 HXS 4.44444
5 1N46 PFA 5.18518
6 2YCD GTB 5.18518
7 4UP3 FAD 5.92593
8 3D2Y AH0 ALA FGA LYS 5.92593
9 1YGC 905 7.40741
10 4RP9 ASC 7.40741
11 1ME8 RVP 8.14815
12 1D7O TCL 8.88889
13 1D7O NAD 8.88889
14 1H74 ADP 11.1111
15 1GQ2 NAP 11.8519
16 1RKX NAD 12.5926
17 2X61 CH 12.5926
18 3TLJ SAH 15.5556
19 4TQG NDP 19.2593
20 2Y6Q I7T 21.4815
Pocket No.: 3; Query (leader) PDB : 2WCI; Ligand: GSH; Similar sites found with APoc: 9
This union binding pocket(no: 3) in the query (biounit: 2wci.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4FC7 COA 2.96296
2 4FC7 NAP 2.96296
3 6ALW BNV 3.7037
4 3OJF IMJ 4.44444
5 3A4V PYR 5.18518
6 3WLE NAD 6.66667
7 3VPH OXM 7.40741
8 3VPH NAD 7.40741
9 1EYN 2AN 14.0741
Pocket No.: 4; Query (leader) PDB : 2WCI; Ligand: GSH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2wci.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2WCI; Ligand: GSH; Similar sites found with APoc: 4
This union binding pocket(no: 5) in the query (biounit: 2wci.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1Z82 NDP 2.22222
2 4ZRN UPG 6.66667
3 4K26 SFF 11.1111
4 1XSE NDP 16.2963
Pocket No.: 6; Query (leader) PDB : 2WCI; Ligand: GSH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2wci.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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