Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C14 B:1109;
Invalid;
none;
submit data
198.388 C14 H30 CCCCC...
D10 A:1107;
B:1105;
B:1107;
C:1107;
C:1109;
C:1120;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
142.282 C10 H22 CCCCC...
D12 A:1111;
B:1106;
C:1104;
C:1108;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
170.335 C12 H26 CCCCC...
DD9 C:1111;
Invalid;
none;
submit data
128.255 C9 H20 CCCCC...
GOL A:1101;
A:1110;
B:1101;
B:1102;
B:1113;
B:1115;
B:1116;
B:1117;
C:1101;
C:1114;
C:1115;
C:1117;
D:201;
D:202;
E:201;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HEX A:1108;
B:1108;
B:1112;
C:1110;
C:1113;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
86.175 C6 H14 CCCCC...
LMT A:1102;
A:1103;
A:1104;
A:1109;
B:1104;
B:1110;
B:1111;
C:1102;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
510.615 C24 H46 O11 CCCCC...
LMU B:1114;
Invalid;
none;
submit data
510.615 C24 H46 O11 CCCCC...
MIY B:1103;
Valid;
none;
submit data
457.476 C23 H27 N3 O7 CN(C)...
OCT A:1105;
A:1106;
C:1103;
C:1105;
C:1106;
C:1112;
C:1116;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
114.229 C8 H18 CCCCC...
SO4 C:1118;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
UND C:1119;
Invalid;
none;
submit data
156.308 C11 H24 CCCCC...
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 1256 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 1068 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 922 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
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DX5; Ligand: MIY; Similar sites found: 4
This union binding pocket(no: 1) in the query (biounit: 4dx5.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4AVB CMP 0.0128 0.40271 3.6036
2 3FW3 GLC 0.0413 0.40534 4.14201
3 2Z48 NGA 0.01064 0.40972 5.32407
4 3LKF PC 0.03839 0.40163 5.91716
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