Receptor
PDB id Resolution Class Description Source Keywords
4ZIJ 1.78 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF E.COLI DSBA IN COMPLEX WITH 2-(4- IODOPHENYLSULFONAMIDO) BENZOIC ACID ESCHERICHIA COLI DISULFIDE OXIDOREDUCTASE REDOX PROTEIN DSBA OXIDOREDUCTASOXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: DETERMINATION OF LIGAND BINDING MODES IN WEAK PROTE COMPLEXES USING SPARSE NMR DATA. J.BIOMOL.NMR V. 66 195 2016
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)...
SFQ A:201;
 Valid;
 none;
 Kd = 565 uM
403.192 C13 H10 I N O4 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6PDH 1.96 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ECDSBA IN A COMPLEX WITH PURIFIED PYRAZ ESCHERICHIA COLI (STRAIN K12) DISULFIDE OXIDOREDUCTASE REDOX PROTEIN OXIDOREDUCTASE-INHICOMPLEX REFILX OXIDOREDUCTASE
Ref.: RAPID ELABORATION OF FRAGMENTS INTO LEADS BY X-RAY CRYSTALLOGRAPHIC SCREENING OF PARALLEL CHEMICAL LIB (REFIL X ). J.MED.CHEM. V. 63 6863 2020
Members (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6PD7 Kd = 290 uM OAJ C21 H20 N2 O5 Cc1cc(ccc1....
2 6PBI Kd = 365 uM O6Y C20 H20 N2 O3 Cc1cc(ccc1....
3 6PVZ Kd = 341 uM OZM C17 H14 O3 c1ccc(cc1)....
4 6PLI Kd = 230 uM ONY C22 H22 N4 O3 Cc1cc(ccc1....
5 6PML Kd = 820 uM OR4 C17 H14 O4 c1ccc(cc1)....
6 6PDH Kd = 62 uM OAV C23 H24 N4 O2 CCN(CCn1cc....
7 6BR4 - 60L C12 H13 N S CNCc1cccc(....
8 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
9 6PMF - LD9 C16 H13 N O3 c1ccc(cc1)....
10 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
11 6WHD Kd = 490 uM KFS C16 H13 N O3 Cc1cc(ccc1....
12 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
13 6PGJ - OAJ C21 H20 N2 O5 Cc1cc(ccc1....
14 6PC9 Kd = 480 uM O7P C21 H21 N3 O3 Cc1cc(ccc1....
15 6POQ Kd = 2700 uM OVJ C17 H15 N O4 COc1ccc(cc....
16 6BQX - 9AG C14 H15 N O CNCc1ccc(c....
17 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
18 6PG1 - O7P C21 H21 N3 O3 Cc1cc(ccc1....
19 6PIQ - OAV C23 H24 N4 O2 CCN(CCn1cc....
20 6POI Kd = 326 uM OVS C16 H12 O4 c1ccc(cc1)....
21 6PG2 - O6Y C20 H20 N2 O3 Cc1cc(ccc1....
22 6PVY Kd = 639 uM OZG C17 H14 O5 COc1cccc(c....
23 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
24 6POH Kd = 1970 uM OVG C14 H16 O4 CCCCOc1ccc....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6PD7 Kd = 290 uM OAJ C21 H20 N2 O5 Cc1cc(ccc1....
2 6PBI Kd = 365 uM O6Y C20 H20 N2 O3 Cc1cc(ccc1....
3 6PVZ Kd = 341 uM OZM C17 H14 O3 c1ccc(cc1)....
4 6PLI Kd = 230 uM ONY C22 H22 N4 O3 Cc1cc(ccc1....
5 6PML Kd = 820 uM OR4 C17 H14 O4 c1ccc(cc1)....
6 6PDH Kd = 62 uM OAV C23 H24 N4 O2 CCN(CCn1cc....
7 6BR4 - 60L C12 H13 N S CNCc1cccc(....
8 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
9 6PMF - LD9 C16 H13 N O3 c1ccc(cc1)....
10 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
11 6WHD Kd = 490 uM KFS C16 H13 N O3 Cc1cc(ccc1....
12 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
13 6PGJ - OAJ C21 H20 N2 O5 Cc1cc(ccc1....
14 6PC9 Kd = 480 uM O7P C21 H21 N3 O3 Cc1cc(ccc1....
15 6POQ Kd = 2700 uM OVJ C17 H15 N O4 COc1ccc(cc....
16 6BQX - 9AG C14 H15 N O CNCc1ccc(c....
17 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
18 6PG1 - O7P C21 H21 N3 O3 Cc1cc(ccc1....
19 6PIQ - OAV C23 H24 N4 O2 CCN(CCn1cc....
20 6POI Kd = 326 uM OVS C16 H12 O4 c1ccc(cc1)....
21 6PG2 - O6Y C20 H20 N2 O3 Cc1cc(ccc1....
22 6PVY Kd = 639 uM OZG C17 H14 O5 COc1cccc(c....
23 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
24 6POH Kd = 1970 uM OVG C14 H16 O4 CCCCOc1ccc....
25 4OD7 - ACE PRO TRP ALA THR CYS ASP SER NH2 n/a n/a
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6PD7 Kd = 290 uM OAJ C21 H20 N2 O5 Cc1cc(ccc1....
2 6PBI Kd = 365 uM O6Y C20 H20 N2 O3 Cc1cc(ccc1....
3 6PVZ Kd = 341 uM OZM C17 H14 O3 c1ccc(cc1)....
4 6PLI Kd = 230 uM ONY C22 H22 N4 O3 Cc1cc(ccc1....
5 6PML Kd = 820 uM OR4 C17 H14 O4 c1ccc(cc1)....
6 6PDH Kd = 62 uM OAV C23 H24 N4 O2 CCN(CCn1cc....
7 6BR4 - 60L C12 H13 N S CNCc1cccc(....
8 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
9 6PMF - LD9 C16 H13 N O3 c1ccc(cc1)....
10 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
11 6WHD Kd = 490 uM KFS C16 H13 N O3 Cc1cc(ccc1....
12 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
13 6PGJ - OAJ C21 H20 N2 O5 Cc1cc(ccc1....
14 6PC9 Kd = 480 uM O7P C21 H21 N3 O3 Cc1cc(ccc1....
15 6POQ Kd = 2700 uM OVJ C17 H15 N O4 COc1ccc(cc....
16 6BQX - 9AG C14 H15 N O CNCc1ccc(c....
17 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
18 6PG1 - O7P C21 H21 N3 O3 Cc1cc(ccc1....
19 6PIQ - OAV C23 H24 N4 O2 CCN(CCn1cc....
20 6POI Kd = 326 uM OVS C16 H12 O4 c1ccc(cc1)....
21 6PG2 - O6Y C20 H20 N2 O3 Cc1cc(ccc1....
22 6PVY Kd = 639 uM OZG C17 H14 O5 COc1cccc(c....
23 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
24 6POH Kd = 1970 uM OVG C14 H16 O4 CCCCOc1ccc....
25 4OD7 - ACE PRO TRP ALA THR CYS ASP SER NH2 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SFQ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 SFQ 1 1
2 4A1 0.473684 0.703125
Similar Ligands (3D)
Ligand no: 1; Ligand: SFQ; Similar ligands found: 20
No: Ligand Similarity coefficient
1 A19 0.9396
2 A41 0.9343
3 B00 0.9076
4 25K 0.9067
5 3R7 0.9065
6 M77 0.9015
7 1JG 0.9014
8 1JF 0.8974
9 F77 0.8927
10 C8Z 0.8844
11 TPR 0.8746
12 RE2 0.8739
13 6NJ 0.8724
14 SFY 0.8695
15 P2M 0.8649
16 AX5 0.8618
17 1A6 0.8581
18 PYV 0.8581
19 LRT 0.8554
20 TYP 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6PDH; Ligand: OAV; 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: 6pdh.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback