Receptor
PDB id Resolution Class Description Source Keywords
2A9D 1.7 Å EC: 1.8.3.1 CRYSTAL STRUCTURE OF RECOMBINANT CHICKEN SULFITE OXIDASE WIT RESIDUE 161 GALLUS GALLUS SULFITE OXIDASE; MOLYBDOPTERIN; MOLYBDENUM OXIDOREDUCTASE
Ref.: STRUCTURAL INSIGHTS INTO SULFITE OXIDASE DEFICIENCY J.BIOL.CHEM. V. 280 33506 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MO A:2501;
B:5501;
Part of Protein;
Part of Protein;
none;
none;
submit data
95.94 Mo [Mo]
MTE A:1501;
B:4501;
Valid;
Valid;
none;
none;
submit data
395.352 C10 H14 N5 O6 P S2 C([C@...
SO4 A:7503;
A:7504;
B:8503;
B:8504;
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
2A9D 1.7 Å EC: 1.8.3.1 CRYSTAL STRUCTURE OF RECOMBINANT CHICKEN SULFITE OXIDASE WIT RESIDUE 161 GALLUS GALLUS SULFITE OXIDASE; MOLYBDOPTERIN; MOLYBDENUM OXIDOREDUCTASE
Ref.: STRUCTURAL INSIGHTS INTO SULFITE OXIDASE DEFICIENCY J.BIOL.CHEM. V. 280 33506 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2A99 - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
2 2A9A - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
3 2A9D - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3HBP - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
2 3R18 - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
3 1SOX - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
4 3HBG - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
5 3R19 - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
6 2A99 - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
7 2A9A - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
8 2A9D - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3HBP - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
2 3R18 - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
3 1SOX - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
4 3HBG - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
5 3R19 - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
6 2A99 - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
7 2A9A - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
8 2A9D - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MTE; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 MTE 1 1
2 PTE 0.659341 0.934211
3 MSS 0.6 0.884615
4 XAX 0.574713 0.886076
5 MGD 0.541284 0.855422
6 PGD O 0.41129 0.816092
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2A9D; Ligand: MTE; Similar sites found: 24
This union binding pocket(no: 1) in the query (biounit: 2a9d.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WS1 BB2 0.008994 0.40416 1.28205
2 2CYB TYR 0.02988 0.40336 1.54799
3 4NZ6 DLY 0.006497 0.43598 1.91693
4 4NZ6 DGL 0.03002 0.4002 1.91693
5 3LE7 ADE 0.01065 0.42273 2.29885
6 5MRH Q9Z 0.01554 0.40848 2.68817
7 1ODJ GMP 0.0112 0.40344 2.97872
8 1RYD GLC 0.01559 0.41525 3.49462
9 3CQL NAG 0.01919 0.40807 3.7037
10 5TH5 MET 0.008548 0.42622 3.80228
11 5DCH 1YO 0.016 0.41354 5.20833
12 2OFD NGA 0.009777 0.42589 5.6338
13 4Z2S NAG 0.01213 0.42158 5.6338
14 4Z2S NDG 0.01213 0.42158 5.6338
15 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.01771 0.41524 6.72043
16 2BNE U5P 0.0393 0.4076 6.98925
17 5N53 8NB 0.02736 0.40177 7.17949
18 1ZOY UQ1 0.01858 0.41227 9.70874
19 5C2N NAG 0.01674 0.41308 14.5833
20 2WQ4 SFU 0.006874 0.41497 14.7436
21 1XDY MTE 0.00000005689 0.60471 27.5168
22 2XTS MTE 0.000000000001109 0.81745 40.3226
23 2BLF MSS 0.00000000002627 0.75505 49.1936
24 2BII MTV 0.00000000000006273 0.87918 49.7312
Pocket No.: 2; Query (leader) PDB : 2A9D; Ligand: MTE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2a9d.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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