Receptor
PDB id Resolution Class Description Source Keywords
2A9A 2 Å EC: 1.8.3.1 CRYSTAL STRUCTURE OF RECOMBINANT CHICKEN SULFITE OXIDASE WIT BOUND PRODUCT, SULFATE, AT THE ACTIVE SITE GALLUS GALLUS SULFITE OXIDASE; MOLYBDOPTERIN; MOLYBDENUM CSO; SULFATE 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 (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: MTE; Similar ligands found: 44
No: Ligand Similarity coefficient
1 MTV 0.9687
2 AMP 0.9067
3 8BR 0.9048
4 UMP 0.9036
5 FMP 0.9029
6 DU 0.8992
7 DUS 0.8982
8 5GP 0.8960
9 AMZ 0.8938
10 C2R 0.8933
11 IRP 0.8928
12 TKW 0.8913
13 IMP 0.8900
14 UFP 0.8892
15 MTA 0.8862
16 XMP 0.8857
17 U 0.8847
18 DI 0.8834
19 RVP 0.8811
20 D5M 0.8802
21 MTI 0.8798
22 FNU 0.8771
23 CNU 0.8768
24 QBT 0.8760
25 5CM 0.8756
26 IMU 0.8755
27 6MZ 0.8754
28 DA 0.8753
29 5FU 0.8731
30 BRU 0.8730
31 MZP 0.8729
32 TMP 0.8715
33 DCM 0.8714
34 45A 0.8710
35 NUP 0.8692
36 MTM 0.8686
37 UP6 0.8654
38 MTH 0.8653
39 8OP 0.8650
40 G 0.8647
41 ABM 0.8646
42 5BU 0.8629
43 5IU 0.8613
44 7D5 0.8575
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2A9D; Ligand: MTE; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 2a9d.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2XTS MTE 40.3226
2 2XTS MTE 40.3226
3 2BLF MSS 49.1936
4 2BII MTV 49.7312
5 2BII MTV 49.7312
Pocket No.: 2; Query (leader) PDB : 2A9D; Ligand: MTE; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 2a9d.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2XTS MTE 40.3226
2 2XTS MTE 40.3226
3 2BLF MSS 49.1936
4 2BII MTV 49.7312
5 2BII MTV 49.7312
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