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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 318 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 39 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 19 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: 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 : 5D9X; Ligand: GSH; Similar sites found with APoc: 65
This union binding pocket(no: 1) in the query (biounit: 5d9x.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1LSS NAD None
2 6EMU SAM 1.52284
3 5HCV 60R 1.73913
4 3I53 SAH 2.17391
5 1J09 ATP 2.6087
6 4MIG G3F 2.6087
7 1J09 GLU 2.6087
8 1ZGA SAH 3.04348
9 5L7G 6QE 3.04348
10 4F97 VDO 3.04348
11 5MWY YNU 3.04348
12 3IE3 N11 3.34928
13 2I0G I0G 3.47826
14 4MOP 2H5 3.47826
15 5EEH SAH 3.47826
16 5EEH P9P 3.47826
17 3TKY SAH 3.47826
18 4O67 1SY 3.47826
19 3ELW SAM 3.66667
20 3ELW GP3 3.66667
21 1O98 2PG 3.91304
22 3LST SAH 3.91304
23 4EMI NAD 4.14634
24 1VQW FAD 4.34783
25 5AHO TLA 4.34783
26 3HB5 NAP 4.78261
27 1VKO NAD 4.78261
28 6C5B SAH 4.78261
29 4WAS COO 5.21739
30 4WAS NAP 5.21739
31 5M1T C2E 5.21739
32 4LZJ 22H 5.21739
33 2CHG ANP 5.30973
34 6BND OPE 5.65217
35 3GWZ SAH 5.65217
36 3GXO SAH 5.65217
37 2BJ4 OHT 6.08696
38 3IAE D7K 6.08696
39 3V4S ADP 6.08696
40 4MGB XDH 6.08696
41 1FP2 SAH 6.95652
42 1FP1 SAH 7.3913
43 4H4D 10E 7.3913
44 1PU7 39A 7.79817
45 3L4S NAD 7.82609
46 3L4S 3PG 7.82609
47 5ULP KB1 7.82609
48 5ICE 2H4 8.69565
49 5ICE SAH 8.69565
50 4A59 AMP 9.13043
51 5IJJ I6P 10.4167
52 4A6D SAM 10.4348
53 1D4O NAP 10.8696
54 4I6G FAD 10.8696
55 3RUV ANP 11.3043
56 3MCT 3MC 11.7391
57 1KYZ SAH 13.0435
58 4E70 N7I 13.4783
59 3GCM 5GP 17.0732
60 5K2M ADP 18.6957
61 1RHC F42 ACN 21.7391
62 4G10 GSH 33.4783
63 5G5F GSH 34.0611
64 6F68 4EU 36.9565
65 2VO4 GTB 38.8128
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