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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;
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 (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 6BR4 - 60L C12 H13 N S CNCc1cccc(....
2 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
3 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
4 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
5 6BQX - 9AG C14 H15 N O CNCc1ccc(c....
6 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
7 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 6BR4 - 60L C12 H13 N S CNCc1cccc(....
2 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
3 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
4 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
5 6BQX - 9AG C14 H15 N O CNCc1ccc(c....
6 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
7 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
8 4OD7 - ACE PRO TRP ALA THR CYS ASP SER NH2 n/a n/a
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 6BR4 - 60L C12 H13 N S CNCc1cccc(....
2 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
3 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
4 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
5 6BQX - 9AG C14 H15 N O CNCc1ccc(c....
6 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
7 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
8 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 with APoc: 44
This union binding pocket(no: 1) in the query (biounit: 4wey.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5HWV MBN None
2 3ZO7 K6H None
3 1MID LAP None
4 4WG0 CHD None
5 3NY4 SMX 1.0582
6 1UPR 4IP 1.62602
7 1R37 NAD 2.1164
8 1XX4 BAM 2.1164
9 2HXW FLC 2.6455
10 5G48 1FL 2.6455
11 1LLU NAD 3.1746
12 1PN4 HDC 3.1746
13 1H2B NAJ 3.1746
14 3GDN FAD 3.7037
15 5O9F NAD 4.2328
16 5O9F 9ON 4.2328
17 4KJG 4NP 4.2328
18 3DUR KDO 4.46429
19 3HYW DCQ 4.7619
20 6B2W AG2 4.7619
21 4DDY DN6 5.29101
22 5FI3 NAP 5.32213
23 5GVR LMR 5.82011
24 4CT7 TRP 5.82011
25 4W6Z 8ID 6.34921
26 3B99 U51 6.34921
27 1VR0 3SL 6.87831
28 4P5Z Q7M 7.40741
29 4LS3 HIS 7.40741
30 4LHD GLY 7.40741
31 4YKI GLY 7.93651
32 1T0S BML 8.13953
33 2O07 SPD 9.52381
34 2O07 MTA 9.52381
35 5LNW RP5 9.52381
36 1XZ3 ICF 9.77011
37 3MAN BMA BMA MAN 10.0529
38 1RV1 IMZ 10.5882
39 3WLE NAD 12.6984
40 3OO6 GAL 12.6984
41 5Y6Q MCN 13.5802
42 5DMM HCS 15.873
43 1WDK N8E 15.873
44 4OGQ 7PH 20.6897
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