Receptor
PDB id Resolution Class Description Source Keywords
1SOX 1.9 Å EC: 1.8.3.1 SULFITE OXIDASE FROM CHICKEN LIVER GALLUS GALLUS OXIDOREDUCTASE SULFITE OXIDATION
Ref.: MOLECULAR BASIS OF SULFITE OXIDASE DEFICIENCY FROM STRUCTURE OF SULFITE OXIDASE. CELL(CAMBRIDGE,MASS.) V. 91 973 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EPE B:911;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
GOL A:912;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HEM A:502;
B:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
MO A:505;
B:505;
Part of Protein;
Part of Protein;
none;
none;
submit data
95.94 Mo [Mo]
MTE A:501;
B:501;
Valid;
Valid;
none;
none;
submit data
395.352 C10 H14 N5 O6 P S2 C([C@...
SO4 A:503;
A:504;
B:503;
B:504;
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
1SOX 1.9 Å EC: 1.8.3.1 SULFITE OXIDASE FROM CHICKEN LIVER GALLUS GALLUS OXIDOREDUCTASE SULFITE OXIDATION
Ref.: MOLECULAR BASIS OF SULFITE OXIDASE DEFICIENCY FROM STRUCTURE OF SULFITE OXIDASE. CELL(CAMBRIDGE,MASS.) V. 91 973 1997
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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....
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 : 1SOX; Ligand: MTE; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 1sox.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NZ6 DLY 0.006353 0.43582 1.91693
2 4NZ6 DGL 0.02931 0.4008 1.91693
3 3CQL NAG 0.02013 0.40696 2.05761
4 3RV5 DXC 0.002761 0.40235 2.24719
5 5MRH Q9Z 0.01586 0.40804 2.7897
6 1WS1 BB2 0.01059 0.40094 3.20513
7 2CYB TYR 0.03163 0.402 3.40557
8 5TH5 MET 0.009113 0.42479 3.80228
9 3TW1 AHN 0.02865 0.40095 4.64135
10 1T36 ORN 0.003806 0.4442 4.72103
11 3F9W SAH 0.01666 0.40697 4.81928
12 3S6X SIA GAL BGC 0.01739 0.41396 4.92308
13 5DCH 1YO 0.01414 0.41641 5.20833
14 1RYD GLC 0.01342 0.41875 5.68475
15 3IWD M2T 0.02613 0.40341 5.88235
16 4NAE 1GP 0.02635 0.40174 6.22222
17 5N53 8NB 0.01707 0.41284 6.66667
18 1ZOY UQ1 0.019 0.41179 9.70874
19 4RHS SIA SIA GAL 0.002993 0.47105 9.83607
20 4Z2S NDG 0.005681 0.43947 12.6761
21 4Z2S NAG 0.005681 0.43947 12.6761
22 2OFD NGA 0.007856 0.43151 12.6761
23 2OFE NAG 0.008622 0.42953 12.6761
24 2WQ4 SFU 0.004913 0.4278 14.7436
25 2Y69 CHD 0.02374 0.40873 22.5
26 1XDY MTE 0.00000006761 0.60164 27.1812
27 2XTS MTE 0.000000000001283 0.78853 38.2051
28 2BII MTV 0.00000000000008149 0.79354 43.3962
29 2BLF MSS 0.00000000002652 0.75487 49.5979
Pocket No.: 2; Query (leader) PDB : 1SOX; 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: 1sox.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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