Receptor
PDB id Resolution Class Description Source Keywords
6EUQ 2.2 Å NON-ENZYME: TRANSPORT MDFA(Q131R/L339E) ESCHERICHIA COLI (STRAIN K12) MULTIDRUG EFFLUX PROTEIN MEMBRANE PROTEIN TRANSPORT PROTEI
Ref.: A NEW CRITICAL CONFORMATIONAL DETERMINANT OF MULTID EFFLUX BY AN MFS TRANSPORTER. J. MOL. BIOL. V. 430 1368 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PR A:503;
A:504;
Invalid;
Invalid;
none;
none;
submit data
140.908 Pr [Pr+3...
PGE A:507;
A:506;
A:505;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
OCT A:509;
A:508;
A:510;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
114.229 C8 H18 CCCCC...
HEX A:511;
Invalid;
none;
submit data
86.175 C6 H14 CCCCC...
BNG A:501;
Invalid;
none;
submit data
306.395 C15 H30 O6 CCCCC...
DXC A:502;
Valid;
none;
submit data
392.572 C24 H40 O4 C[C@H...
ACT A:512;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
PG4 A:513;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZOW 2.45 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF E. COLI MULTIDRUG TRANSPORTER MDFA IN C WITH CHLORAMPHENICOL ESCHERICHIA COLI (STRAIN K12) MFS FAMILY MULTI-DRUG ANTIPORTER MDFA CM TRANSPORT PROTE
Ref.: SUBSTRATE-BOUND STRUCTURE OF THE E. COLI MULTIDRUG RESISTANCE TRANSPORTER MDFA CELL RES. V. 25 1060 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4ZOW Kd = 75 uM CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
2 6EUQ - DXC C24 H40 O4 C[C@H](CCC....
3 4ZP0 - DXC C24 H40 O4 C[C@H](CCC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 175 families.
1 4ZOW Kd = 75 uM CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
2 6EUQ - DXC C24 H40 O4 C[C@H](CCC....
3 4ZP0 - DXC C24 H40 O4 C[C@H](CCC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 149 families.
1 4ZOW Kd = 75 uM CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
2 6EUQ - DXC C24 H40 O4 C[C@H](CCC....
3 4ZP0 - DXC C24 H40 O4 C[C@H](CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DXC; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 DXC 1 1
2 4OA 0.619048 0.972222
3 CHD 0.609195 1
4 GCH 0.485149 0.714286
5 JN3 0.478261 1
6 82R 0.425743 0.767442
7 LOA 0.424242 0.868421
8 LHP 0.415842 0.846154
9 3KL 0.408163 0.891892
10 AOM 0.404762 0.857143
11 AON 0.404762 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZOW; Ligand: CLM; 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: 4zow.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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