Receptor
PDB id Resolution Class Description Source Keywords
5D9X 1.68 Å EC: 1.-.-.- DEHYDROASCORBATE REDUCTASE COMPLEXED WITH GSH ORYZA SATIVA SUBSP. JAPONICA OSDHAR ORYZA SATIVA L. JAPONICA ASCORBATE PLANT PROTEIN
Ref.: STRUCTURAL UNDERSTANDING OF THE RECYCLING OF OXIDIZ ASCORBATE BY DEHYDROASCORBATE REDUCTASE (OSDHAR) FR SATIVA L. JAPONICA SCI REP V. 6 19498 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:301;
Valid;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
CA A:302;
Invalid;
none;
submit data
40.078 Ca [Ca+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5D9X 1.68 Å EC: 1.-.-.- DEHYDROASCORBATE REDUCTASE COMPLEXED WITH GSH ORYZA SATIVA SUBSP. JAPONICA OSDHAR ORYZA SATIVA L. JAPONICA ASCORBATE PLANT PROTEIN
Ref.: STRUCTURAL UNDERSTANDING OF THE RECYCLING OF OXIDIZ ASCORBATE BY DEHYDROASCORBATE REDUCTASE (OSDHAR) FR SATIVA L. JAPONICA SCI REP V. 6 19498 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 5D9W - ASC C6 H8 O6 C([C@@H]([....
2 5D9X - 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 247 families.
1 5D9W - ASC C6 H8 O6 C([C@@H]([....
2 5D9X - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 5LOL - 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 177 families.
1 5D9W - ASC C6 H8 O6 C([C@@H]([....
2 5D9X - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 5LOL - 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 : 5D9X; Ligand: GSH; Similar sites found: 13
This union binding pocket(no: 1) in the query (biounit: 5d9x.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3I53 SAH 0.01892 0.41242 2.17391
2 1J09 ATP 0.006554 0.43444 2.6087
3 4MIG G3F 0.03711 0.42404 2.6087
4 1J09 GLU 0.0193 0.4103 2.6087
5 5L7G 6QE 0.02598 0.40653 3.04348
6 3TKY SAH 0.01213 0.42089 3.47826
7 5AHO TLA 0.009641 0.40957 4.34783
8 4WAS NAP 0.04677 0.40863 5.21739
9 2CHG ANP 0.02224 0.40496 5.30973
10 1PU7 39A 0.0116 0.40516 7.79817
11 3KRO IPE 0.03113 0.40664 12.1739
12 3KRO DST 0.03113 0.40664 12.1739
13 3GCM 5GP 0.01161 0.42631 17.0732
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