Fluorine in PDB 7a6f: Nanodisc Reconstituted Human ABCB1 in Complex with MRK16 Fab and Zosuquidar

All present enzymatic activity of Nanodisc Reconstituted Human ABCB1 in Complex with MRK16 Fab and Zosuquidar:
7.6.2.1; 7.6.2.2;

The binding sites of Fluorine atom in the Nanodisc Reconstituted Human ABCB1 in Complex with MRK16 Fab and Zosuquidar (pdb code 7a6f). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Nanodisc Reconstituted Human ABCB1 in Complex with MRK16 Fab and Zosuquidar, PDB code: 7a6f:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Nanodisc Reconstituted Human ABCB1 in Complex with MRK16 Fab and Zosuquidar


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Nanodisc Reconstituted Human ABCB1 in Complex with MRK16 Fab and Zosuquidar within 5.0Å range: probe atom residue distance (Å) B Occ A:F1301 b:14.0 occ:1.00 F01 A:ZQU1301 0.0 14.0 1.0 C03 A:ZQU1301 1.4 14.0 1.0 F02 A:ZQU1301 2.4 14.0 1.0 C01 A:ZQU1301 2.4 14.0 1.0 C02 A:ZQU1301 2.4 14.0 1.0 CD1 A:PHE343 3.3 20.3 1.0 CE1 A:PHE343 3.4 20.3 1.0 CD2 A:LEU339 3.5 20.8 1.0 CG A:PHE343 3.5 20.3 1.0 CG1 A:ILE306 3.6 15.4 1.0 CD1 A:ILE306 3.6 15.4 1.0 F01 A:ZQU1302 3.7 39.3 1.0 CZ A:PHE343 3.7 20.3 1.0 CD2 A:PHE343 3.8 20.3 1.0 C05 A:ZQU1301 3.9 14.0 1.0 CE2 A:PHE343 3.9 20.3 1.0 C04 A:ZQU1301 4.0 14.0 1.0 CG A:LEU339 4.1 20.8 1.0 CB A:PHE343 4.3 20.3 1.0 C10 A:ZQU1301 4.3 14.0 1.0 C09 A:ZQU1301 4.4 14.0 1.0 CG2 A:ILE306 4.5 15.4 1.0 CB A:ILE306 4.6 15.4 1.0 O A:LEU339 4.7 20.8 1.0 C03 A:ZQU1302 4.9 39.3 1.0

Fluorine binding site 2 out of 4 in the Nanodisc Reconstituted Human ABCB1 in Complex with MRK16 Fab and Zosuquidar


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Nanodisc Reconstituted Human ABCB1 in Complex with MRK16 Fab and Zosuquidar within 5.0Å range: probe atom residue distance (Å) B Occ A:F1301 b:14.0 occ:1.00 F02 A:ZQU1301 0.0 14.0 1.0 C03 A:ZQU1301 1.4 14.0 1.0 F01 A:ZQU1301 2.4 14.0 1.0 C02 A:ZQU1301 2.4 14.0 1.0 C01 A:ZQU1301 2.4 14.0 1.0 C05 A:ZQU1301 3.1 14.0 1.0 C10 A:ZQU1301 3.3 14.0 1.0 C04 A:ZQU1301 3.3 14.0 1.0 CD2 A:LEU339 3.4 20.8 1.0 O A:LEU339 3.5 20.8 1.0 CA A:ILE340 3.5 16.9 1.0 C A:LEU339 3.6 20.8 1.0 C09 A:ZQU1301 3.6 14.0 1.0 N A:ILE340 3.6 16.9 1.0 CG A:LEU339 3.8 20.8 1.0 CG1 A:ILE340 3.8 16.9 1.0 CD1 A:PHE343 4.1 20.3 1.0 CB A:LEU339 4.2 20.8 1.0 CB A:PHE343 4.2 20.3 1.0 CG A:PHE343 4.2 20.3 1.0 C08 A:ZQU1301 4.3 14.0 1.0 CB A:ILE340 4.3 16.9 1.0 C07 A:ZQU1301 4.5 14.0 1.0 CA A:LEU339 4.5 20.8 1.0 C18 A:ZQU1301 4.5 14.0 1.0 C A:ILE340 4.6 16.9 1.0 CE1 A:PHE343 4.8 20.3 1.0 O A:ILE340 4.8 16.9 1.0 C17 A:ZQU1301 4.9 14.0 1.0

Fluorine binding site 3 out of 4 in the Nanodisc Reconstituted Human ABCB1 in Complex with MRK16 Fab and Zosuquidar


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Nanodisc Reconstituted Human ABCB1 in Complex with MRK16 Fab and Zosuquidar within 5.0Å range: probe atom residue distance (Å) B Occ A:F1302 b:39.3 occ:1.00 F01 A:ZQU1302 0.0 39.3 1.0 C03 A:ZQU1302 1.4 39.3 1.0 F02 A:ZQU1302 2.4 39.3 1.0 C02 A:ZQU1302 2.4 39.3 1.0 C01 A:ZQU1302 2.4 39.3 1.0 C02 A:ZQU1301 3.2 14.0 1.0 CD1 A:ILE306 3.2 15.4 1.0 F01 A:ZQU1301 3.7 14.0 1.0 C05 A:ZQU1302 3.9 39.3 1.0 C04 A:ZQU1302 4.0 39.3 1.0 C05 A:ZQU1301 4.0 14.0 1.0 C03 A:ZQU1301 4.0 14.0 1.0 C01 A:ZQU1301 4.1 14.0 1.0 CD2 A:PHE343 4.2 20.3 1.0 C10 A:ZQU1302 4.3 39.3 1.0 CG1 A:ILE306 4.3 15.4 1.0 CE2 A:PHE343 4.3 20.3 1.0 C09 A:ZQU1302 4.4 39.3 1.0 N01 A:ZQU1301 4.4 14.0 1.0 C10 A:ZQU1301 4.5 14.0 1.0 C08 A:ZQU1301 4.8 14.0 1.0 C15 A:ZQU1301 4.9 14.0 1.0 C11 A:ZQU1301 4.9 14.0 1.0 CG A:PHE343 4.9 20.3 1.0 C16 A:ZQU1301 4.9 14.0 1.0

Fluorine binding site 4 out of 4 in the Nanodisc Reconstituted Human ABCB1 in Complex with MRK16 Fab and Zosuquidar


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Nanodisc Reconstituted Human ABCB1 in Complex with MRK16 Fab and Zosuquidar within 5.0Å range: probe atom residue distance (Å) B Occ A:F1302 b:39.3 occ:1.00 F02 A:ZQU1302 0.0 39.3 1.0 C03 A:ZQU1302 1.4 39.3 1.0 F01 A:ZQU1302 2.4 39.3 1.0 C01 A:ZQU1302 2.4 39.3 1.0 C02 A:ZQU1302 2.4 39.3 1.0 C05 A:ZQU1302 3.1 39.3 1.0 C04 A:ZQU1302 3.2 39.3 1.0 C10 A:ZQU1302 3.3 39.3 1.0 C09 A:ZQU1302 3.5 39.3 1.0 CD1 A:TRP232 3.8 11.8 1.0 NE1 A:TRP232 3.9 11.8 1.0 CD1 A:ILE306 4.3 15.4 1.0 C08 A:ZQU1302 4.3 39.3 1.0 C07 A:ZQU1302 4.4 39.3 1.0 CB A:ALA302 4.5 33.8 1.0 C18 A:ZQU1302 4.6 39.3 1.0 CE2 A:PHE343 4.6 20.3 1.0 CD2 A:PHE343 4.6 20.3 1.0 C17 A:ZQU1302 4.8 39.3 1.0 CE1 A:PHE303 4.9 17.2 1.0 CG A:TRP232 5.0 11.8 1.0

K.Nosol, K.Romane, R.N.Irobalieva, A.Alam, J.Kowal, N.Fujita, K.P.Locher. Cryo-Em Structures Reveal Distinct Mechanisms of Inhibition of the Human Multidrug Transporter ABCB1. Proc.Natl.Acad.Sci.Usa V. 117 26245 2020.
ISSN: ESSN 1091-6490
PubMed: 33020312
DOI: 10.1073/PNAS.2010264117