Receptor
PDB id Resolution Class Description Source Keywords
4ZP0 2 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF E. COLI MULTIDRUG TRANSPORTER MDFA IN C WITH DEOXYCHOLATE 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LDA A:501;
A:502;
Invalid;
Invalid;
none;
none;
submit data
229.402 C14 H31 N O CCCCC...
DXC A:500;
Valid;
none;
submit data
392.572 C24 H40 O4 C[C@H...
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 (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 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....
4 6VS0 - CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
5 6VRZ - CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 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....
4 6VS0 - CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
5 6VRZ - CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 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....
4 6VS0 - CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
5 6VRZ - CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DXC; Similar ligands found: 12
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 D0O 0.434343 0.6
7 82R 0.425743 0.767442
8 LOA 0.424242 0.868421
9 LHP 0.415842 0.846154
10 3KL 0.408163 0.891892
11 AON 0.404762 0.857143
12 AOM 0.404762 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: DXC; Similar ligands found: 4
No: Ligand Similarity coefficient
1 CHC 0.9221
2 1N7 0.9082
3 CLR 0.8702
4 CHO 0.8702
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 26 residues
No: Leader PDB Ligand Sequence Similarity
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