Receptor
PDB id Resolution Class Description Source Keywords
5DCH 1.45 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA DSBA E82I IN COM MIPS-0000851 (3-[(2-METHYLBENZYL)SULFANYL]-4H-1,2,4-TRIAZOL PSEUDOMONAS AERUGINOSA THIOREDOXIN FOLD OXIDOREDUCTASE
Ref.: FRAGMENT LIBRARY SCREENING IDENTIFIES HITS THAT BIN NON-CATALYTIC SURFACE OF PSEUDOMONAS AERUGINOSA DSB PLOS ONE V. 12 73436 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:202;
A:203;
A:204;
A:205;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
1YO A:201;
Valid;
none;
submit data
220.294 C10 H12 N4 S Cc1cc...
MES A:206;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DCH 1.45 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA DSBA E82I IN COM MIPS-0000851 (3-[(2-METHYLBENZYL)SULFANYL]-4H-1,2,4-TRIAZOL PSEUDOMONAS AERUGINOSA THIOREDOXIN FOLD OXIDOREDUCTASE
Ref.: FRAGMENT LIBRARY SCREENING IDENTIFIES HITS THAT BIN NON-CATALYTIC SURFACE OF PSEUDOMONAS AERUGINOSA DSB PLOS ONE V. 12 73436 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 5DCH - 1YO C10 H12 N4 S Cc1ccccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 5DCH - 1YO C10 H12 N4 S Cc1ccccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 5DCH - 1YO C10 H12 N4 S Cc1ccccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1YO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1YO 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DCH; Ligand: 1YO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5dch.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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