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Receptor
PDB id Resolution Class Description Source Keywords
4LWM 1.8 Å EC: 1.8.4.11 CRYSTAL STRUCTURE OF METHIONINE SULFOXIDE REDUCTASE U16C/E55 CLOSTRIDIUM OREMLANDII WITH METHIONIE SULFOXIDE ALKALIPHILUS OREMLANDII ALPHA/BETA FOLD PEPTIDE-METHIONINE (S)-S-OXIDE REDUCTASE OXIDOREDUCTASE
Ref.: STRUCTURAL ANALYSIS OF 1-CYS TYPE SELENOPROTEIN MET SULFOXIDE REDUCTASE A ARCH.BIOCHEM.BIOPHYS. V. 545 1 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MHO A:300;
Valid;
none;
submit data
165.211 C5 H11 N O3 S C[S@]...
ACT A:301;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LWM 1.8 Å EC: 1.8.4.11 CRYSTAL STRUCTURE OF METHIONINE SULFOXIDE REDUCTASE U16C/E55 CLOSTRIDIUM OREMLANDII WITH METHIONIE SULFOXIDE ALKALIPHILUS OREMLANDII ALPHA/BETA FOLD PEPTIDE-METHIONINE (S)-S-OXIDE REDUCTASE OXIDOREDUCTASE
Ref.: STRUCTURAL ANALYSIS OF 1-CYS TYPE SELENOPROTEIN MET SULFOXIDE REDUCTASE A ARCH.BIOCHEM.BIOPHYS. V. 545 1 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4LWM - MHO C5 H11 N O3 S C[S@](=O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4LWM - MHO C5 H11 N O3 S C[S@](=O)C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4LWM - MHO C5 H11 N O3 S C[S@](=O)C....
2 4W8C - GLY C2 H5 N O2 C(C(=O)O)N
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MHO; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 SME 1 1
2 MHO 1 1
3 MED 0.457143 0.717949
4 MET 0.457143 0.717949
5 ONL 0.428571 0.65
6 CSD 0.424242 0.659574
7 MSE 0.416667 0.658537
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LWM; Ligand: MHO; Similar sites found with APoc: 18
This union binding pocket(no: 1) in the query (biounit: 4lwm.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 5MDR NAG NAG NAG NAG NAG NAG 1.84332
2 5NE5 KIF 3.22581
3 1GSA ADP 3.68664
4 2OGA PGU 4.14747
5 4ZM4 P3B 4.14747
6 4ZM4 PLP 4.14747
7 5DDW 5B6 4.60829
8 2HNK SAH 5.43933
9 3VC3 C6P 5.52995
10 1JS4 BGC BGC 6.91244
11 5Z54 0HZ 7.8341
12 3VPB ADP 9.21659
13 1A4K FRA 9.67742
14 3CF6 SP1 9.67742
15 3WQD PLP 999 11.0599
16 4ADC PLP 12.4424
17 4DOE CT3 17.0507
18 6F90 MVL 17.5115
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