Fluorine in PDB 9ctc: Sapnp Reconstituted Human ABCB1 in Complex with Zosuquidar and Atp/Mg

All present enzymatic activity of Sapnp Reconstituted Human ABCB1 in Complex with Zosuquidar and Atp/Mg:
7.6.2.1; 7.6.2.2;

The binding sites of Fluorine atom in the Sapnp Reconstituted Human ABCB1 in Complex with Zosuquidar and Atp/Mg (pdb code 9ctc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Sapnp Reconstituted Human ABCB1 in Complex with Zosuquidar and Atp/Mg, PDB code: 9ctc:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Sapnp Reconstituted Human ABCB1 in Complex with Zosuquidar and Atp/Mg


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Sapnp Reconstituted Human ABCB1 in Complex with Zosuquidar and Atp/Mg within 5.0Å range: probe atom residue distance (Å) B Occ A:F1302 b:61.9 occ:1.00 F01 A:ZQU1302 0.0 61.9 1.0 C03 A:ZQU1302 1.3 61.9 1.0 F02 A:ZQU1302 2.2 61.9 1.0 C01 A:ZQU1302 2.5 61.9 1.0 C02 A:ZQU1302 2.5 61.9 1.0 C05 A:ZQU1302 3.0 61.9 1.0 C04 A:ZQU1302 3.0 61.9 1.0 C10 A:ZQU1302 3.3 61.9 1.0 C09 A:ZQU1302 3.3 61.9 1.0 CD1 A:TRP232 3.6 44.7 1.0 C07 A:ZQU1302 4.0 61.9 1.0 C08 A:ZQU1302 4.0 61.9 1.0 NE1 A:TRP232 4.0 44.7 1.0 CD2 A:PHE343 4.1 61.9 1.0 C18 A:ZQU1302 4.4 61.9 1.0 C17 A:ZQU1302 4.4 61.9 1.0 CD1 A:ILE306 4.5 53.7 1.0 CE2 A:PHE343 4.5 61.9 1.0 C06 A:ZQU1302 4.5 61.9 1.0 CG A:TRP232 4.7 44.7 1.0 CB A:ALA302 4.8 42.7 1.0 C14 A:ZQU1302 4.9 61.9 1.0 C13 A:ZQU1302 4.9 61.9 1.0

Fluorine binding site 2 out of 4 in the Sapnp Reconstituted Human ABCB1 in Complex with Zosuquidar and Atp/Mg


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Sapnp Reconstituted Human ABCB1 in Complex with Zosuquidar and Atp/Mg within 5.0Å range: probe atom residue distance (Å) B Occ A:F1302 b:61.9 occ:1.00 F02 A:ZQU1302 0.0 61.9 1.0 C03 A:ZQU1302 1.3 61.9 1.0 F01 A:ZQU1302 2.2 61.9 1.0 C02 A:ZQU1302 2.5 61.9 1.0 C01 A:ZQU1302 2.5 61.9 1.0 CD2 A:PHE343 3.2 61.9 1.0 C09 A:ZQU1303 3.4 61.9 1.0 CD1 A:ILE306 3.6 53.7 1.0 CG A:PHE343 3.7 61.9 1.0 C01 A:ZQU1303 3.7 61.9 1.0 C04 A:ZQU1303 3.7 61.9 1.0 C05 A:ZQU1302 3.7 61.9 1.0 C04 A:ZQU1302 3.8 61.9 1.0 CE2 A:PHE343 3.9 61.9 1.0 CB A:PHE343 3.9 61.9 1.0 C10 A:ZQU1302 4.2 61.9 1.0 C09 A:ZQU1302 4.2 61.9 1.0 C17 A:ZQU1303 4.2 61.9 1.0 CG1 A:ILE306 4.5 53.7 1.0 CD1 A:PHE343 4.6 61.9 1.0 C03 A:ZQU1303 4.6 61.9 1.0 C07 A:ZQU1303 4.7 61.9 1.0 F02 A:ZQU1303 4.7 61.9 1.0 CZ A:PHE343 4.8 61.9 1.0 C11 A:ZQU1303 4.9 61.9 1.0 C08 A:ZQU1302 4.9 61.9 1.0 C07 A:ZQU1302 4.9 61.9 1.0

Fluorine binding site 3 out of 4 in the Sapnp Reconstituted Human ABCB1 in Complex with Zosuquidar and Atp/Mg


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Sapnp Reconstituted Human ABCB1 in Complex with Zosuquidar and Atp/Mg within 5.0Å range: probe atom residue distance (Å) B Occ A:F1303 b:61.9 occ:1.00 F01 A:ZQU1303 0.0 61.9 1.0 C03 A:ZQU1303 1.3 61.9 1.0 F02 A:ZQU1303 2.2 61.9 1.0 C02 A:ZQU1303 2.5 61.9 1.0 C01 A:ZQU1303 2.5 61.9 1.0 C05 A:ZQU1303 3.0 61.9 1.0 C04 A:ZQU1303 3.0 61.9 1.0 CG A:LEU339 3.2 32.1 1.0 C10 A:ZQU1303 3.3 61.9 1.0 C09 A:ZQU1303 3.3 61.9 1.0 CD2 A:LEU339 3.4 32.1 1.0 CB A:LEU339 3.6 32.1 1.0 C A:LEU339 3.6 32.1 1.0 N A:ILE340 3.6 28.9 1.0 CG1 A:ILE340 3.8 28.9 1.0 O A:LEU339 3.8 32.1 1.0 CA A:ILE340 3.9 28.9 1.0 C08 A:ZQU1303 4.0 61.9 1.0 C07 A:ZQU1303 4.0 61.9 1.0 CA A:LEU339 4.3 32.1 1.0 C18 A:ZQU1303 4.4 61.9 1.0 C17 A:ZQU1303 4.4 61.9 1.0 CB A:ILE340 4.5 28.9 1.0 C06 A:ZQU1303 4.5 61.9 1.0 CD1 A:LEU339 4.6 32.1 1.0 CD1 A:PHE343 4.7 61.9 1.0 O A:PHE336 4.8 35.1 1.0 CB A:PHE343 4.9 61.9 1.0 C14 A:ZQU1303 4.9 61.9 1.0 C13 A:ZQU1303 4.9 61.9 1.0 CD1 A:ILE340 5.0 28.9 1.0

Fluorine binding site 4 out of 4 in the Sapnp Reconstituted Human ABCB1 in Complex with Zosuquidar and Atp/Mg


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Sapnp Reconstituted Human ABCB1 in Complex with Zosuquidar and Atp/Mg within 5.0Å range: probe atom residue distance (Å) B Occ A:F1303 b:61.9 occ:1.00 F02 A:ZQU1303 0.0 61.9 1.0 C03 A:ZQU1303 1.3 61.9 1.0 F01 A:ZQU1303 2.2 61.9 1.0 C02 A:ZQU1303 2.5 61.9 1.0 C01 A:ZQU1303 2.5 61.9 1.0 CD2 A:LEU339 3.0 32.1 1.0 CG A:LEU339 3.3 32.1 1.0 CG2 A:ILE306 3.7 53.7 1.0 C05 A:ZQU1303 3.7 61.9 1.0 C04 A:ZQU1303 3.8 61.9 1.0 CG1 A:ILE306 3.8 53.7 1.0 CD1 A:PHE343 4.0 61.9 1.0 CD1 A:ILE306 4.0 53.7 1.0 C10 A:ZQU1303 4.2 61.9 1.0 C09 A:ZQU1303 4.2 61.9 1.0 CD1 A:LEU339 4.2 32.1 1.0 CE1 A:PHE343 4.2 61.9 1.0 CB A:ILE306 4.3 53.7 1.0 CB A:LEU339 4.4 32.1 1.0 CG A:PHE343 4.5 61.9 1.0 F02 A:ZQU1302 4.7 61.9 1.0 CA A:ILE306 4.8 53.7 1.0 CE2 A:TYR310 4.8 61.9 1.0 CZ A:PHE343 4.9 61.9 1.0 O A:LEU339 4.9 32.1 1.0 C08 A:ZQU1303 4.9 61.9 1.0 C07 A:ZQU1303 4.9 61.9 1.0

D.Kurre, P.X.Dang, L.T.M.Le, V.V.Gadkari, A.Alam. Structural Insights Into Binding-Site Access and Ligand Recognition By Human ABCB1. Embo J. 2025.
ISSN: ESSN 1460-2075
PubMed: 39806099
DOI: 10.1038/S44318-025-00361-Z