Receptor
PDB id Resolution Class Description Source Keywords
4U8Y 2.1 Å NON-ENZYME: OTHER COUPLING OF REMOTE ALTERNATING-ACCESS TRANSPORT MECHANISMS F AND SUBSTRATES IN THE MULTIDRUG EFFLUX PUMP ACRB ESCHERICHIA COLI MEMBRANE PROTEIN TRANSPORT PROTEIN DARPIN MULTIDRUG EFFLU
Ref.: COUPLING OF REMOTE ALTERNATING-ACCESS TRANSPORT MEC FOR PROTONS AND SUBSTRATES IN THE MULTIDRUG EFFLUX ACRB. ELIFE V. 3 03145 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LMT B:1101;
A:1101;
A:1102;
C:1101;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
510.615 C24 H46 O11 CCCCC...
MIY B:1102;
Valid;
none;
submit data
457.476 C23 H27 N3 O7 CN(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DX5 1.9 Å NON-ENZYME: OTHER TRANSPORT OF DRUGS BY THE MULTIDRUG TRANSPORTER ACRB INVOLVE ACCESS AND A DEEP BINDING POCKET THAT ARE SEPARATED BY A SW ESCHERICHIA COLI DARPIN MULTIDRUG EFFLUX PROTEIN MEMBRANE PROTEIN TRANSPOR
Ref.: TRANSPORT OF DRUGS BY THE MULTIDRUG TRANSPORTER ACR INVOLVES AN ACCESS AND A DEEP BINDING POCKET THAT A SEPARATED BY A SWITCH-LOOP. PROC.NATL.ACAD.SCI.USA V. 109 5687 2012
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5JMN - FUA C31 H48 O6 C[C@H]1[C@....
2 4DX5 - MIY C23 H27 N3 O7 CN(C)c1ccc....
3 4U8Y - MIY C23 H27 N3 O7 CN(C)c1ccc....
4 4U95 - MIY C23 H27 N3 O7 CN(C)c1ccc....
5 4U8V - MIY C23 H27 N3 O7 CN(C)c1ccc....
6 4DX7 - DM2 C27 H29 N O11 C[C@H]1[C@....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5JMN - FUA C31 H48 O6 C[C@H]1[C@....
2 4DX5 - MIY C23 H27 N3 O7 CN(C)c1ccc....
3 4U8Y - MIY C23 H27 N3 O7 CN(C)c1ccc....
4 4U95 - MIY C23 H27 N3 O7 CN(C)c1ccc....
5 4U8V - MIY C23 H27 N3 O7 CN(C)c1ccc....
6 4DX7 - DM2 C27 H29 N O11 C[C@H]1[C@....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5JMN - FUA C31 H48 O6 C[C@H]1[C@....
2 4DX5 - MIY C23 H27 N3 O7 CN(C)c1ccc....
3 4U8Y - MIY C23 H27 N3 O7 CN(C)c1ccc....
4 4U95 - MIY C23 H27 N3 O7 CN(C)c1ccc....
5 4U8V - MIY C23 H27 N3 O7 CN(C)c1ccc....
6 4DX7 - DM2 C27 H29 N O11 C[C@H]1[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MIY; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 MIY 1 1
2 I7T 0.72093 0.918033
3 ATC 0.56 0.876923
4 CTC 0.50505 0.903226
5 TAC 0.5 0.965517
6 ITC 0.40367 0.760563
Similar Ligands (3D)
Ligand no: 1; Ligand: MIY; Similar ligands found: 2
No: Ligand Similarity coefficient
1 TDC 0.9107
2 DXT 0.9092
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DX5; Ligand: MIY; 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: 4dx5.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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