Receptor
PDB id Resolution Class Description Source Keywords
4WEY 1.55 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF E.COLI DSBA IN COMPLEX WITH COMPOUND 17 ESCHERICHIA COLI BL21(DE3) DISULFIDE OXIDOREDUCTASE REDOX PROTEIN DSBA OXIDOREDUCTASOXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: APPLICATION OF FRAGMENT-BASED SCREENING TO THE DESI INHIBITORS OF ESCHERICHIA COLI DSBA. ANGEW.CHEM.INT.ED.ENGL. V. 54 2179 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO B:201;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
EG6 B:202;
Valid;
Atoms found LESS than expected: % Diff = 0.12;
Kd = 318 uM
374.335 C15 H13 F3 N2 O4 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WEY 1.55 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF E.COLI DSBA IN COMPLEX WITH COMPOUND 17 ESCHERICHIA COLI BL21(DE3) DISULFIDE OXIDOREDUCTASE REDOX PROTEIN DSBA OXIDOREDUCTASOXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: APPLICATION OF FRAGMENT-BASED SCREENING TO THE DESI INHIBITORS OF ESCHERICHIA COLI DSBA. ANGEW.CHEM.INT.ED.ENGL. V. 54 2179 2015
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
2 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
3 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
4 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
5 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
2 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
3 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
4 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
5 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
6 4OD7 - ACE PRO TRP ALA THR CYS ASP SER NH2 n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
2 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
3 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
4 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
5 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
6 4OD7 - ACE PRO TRP ALA THR CYS ASP SER NH2 n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EG6; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 EG6 1 1
2 WEF 0.693333 0.83871
3 735 0.511628 0.720588
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WEY; Ligand: EG6; Similar sites found: 8
This union binding pocket(no: 1) in the query (biounit: 4wey.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UPR 4IP 0.01837 0.4152 1.62602
2 1LLU NAD 0.007259 0.41991 3.1746
3 3GDN FAD 0.02929 0.40025 3.7037
4 5FI3 NAP 0.006188 0.4182 5.32213
5 4P5Z Q7M 0.01175 0.41243 7.40741
6 2O07 MTA 0.007964 0.41057 9.52381
7 2O07 SPD 0.009113 0.41057 9.52381
8 3WLE NAD 0.01362 0.40945 12.6984
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