Receptor
PDB id Resolution Class Description Source Keywords
5UUO 1.25 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF SARO_2595 FROM NOVOSPHINGOBIUM AROMATIC NOVOSPHINGOBIUM AROMATICIVORANS (STRAI700278 / DSM 12444 / CIP 105152 / NBRC 16084 / F199) BIOENERGY GLBRC LIGNIN VALORIZATION TRANSFERASE
Ref.: NOVOSPHINGOBIUM AROMATICIVORANSUSES A NU-CLASS GLUTATHIONES-TRANSFERASE AS A GLUTATHIONE LYASE IN THE BETA-ARYL ETHER BOND OF LIGNIN. J. BIOL. CHEM. V. 293 4955 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:309;
A:304;
A:307;
B:313;
B:309;
B:311;
B:310;
B:306;
B:314;
A:311;
B:312;
B:307;
A:306;
A:310;
A:312;
A:308;
B:308;
A:305;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GSH A:302;
B:302;
A:301;
B:301;
Valid;
Valid;
Valid;
Valid;
Atoms found MORE than expected: % Diff = 2;
Atoms found MORE than expected: % Diff = 2;
Atoms found MORE than expected: % Diff = 2;
Atoms found MORE than expected: % Diff = 2;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
SO4 B:305;
B:304;
B:303;
A:303;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UUO 1.25 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF SARO_2595 FROM NOVOSPHINGOBIUM AROMATIC NOVOSPHINGOBIUM AROMATICIVORANS (STRAI700278 / DSM 12444 / CIP 105152 / NBRC 16084 / F199) BIOENERGY GLBRC LIGNIN VALORIZATION TRANSFERASE
Ref.: NOVOSPHINGOBIUM AROMATICIVORANSUSES A NU-CLASS GLUTATHIONES-TRANSFERASE AS A GLUTATHIONE LYASE IN THE BETA-ARYL ETHER BOND OF LIGNIN. J. BIOL. CHEM. V. 293 4955 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 5UUN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 5UUO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 5UUN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 5UUO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 3C8E Kd = 1.3 mM GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 5UUN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 5UUO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 3C8E Kd = 1.3 mM 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 : 5UUO; 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: 1) in the query (biounit: 5uuo.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5UUO; 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: 2) in the query (biounit: 5uuo.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5UUO; 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: 3) in the query (biounit: 5uuo.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5UUO; 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: 5uuo.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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