Chlorine in PDB 6uox: Structure of Itraconazole-Bound NPC1

The structure of Structure of Itraconazole-Bound NPC1 also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Chlorine atom in the Structure of Itraconazole-Bound NPC1 (pdb code 6uox). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Itraconazole-Bound NPC1, PDB code: 6uox:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Itraconazole-Bound NPC1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Itraconazole-Bound NPC1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1314 b:0.0 occ:1.00 CL01 A:QDG1314 0.0 0.0 1.0 C02 A:QDG1314 1.8 0.9 1.0 C08 A:QDG1314 2.7 0.4 1.0 C03 A:QDG1314 2.8 1.0 1.0 O50 A:QDG1314 3.1 0.6 1.0 N11 A:QDG1314 3.1 0.7 1.0 N12 A:QDG1314 3.2 1.0 1.0 C15 A:QDG1314 3.2 0.2 1.0 C13 A:QDG1314 3.3 0.7 1.0 N14 A:QDG1314 3.3 0.6 1.0 C09 A:QDG1314 3.3 0.7 1.0 CG2 A:ILE687 3.6 0.5 1.0 CG1 A:ILE687 3.7 0.5 1.0 C10 A:QDG1314 3.7 0.9 1.0 CD1 A:ILE687 3.8 0.6 1.0 C06 A:QDG1314 4.0 0.3 1.0 C04 A:QDG1314 4.1 0.7 1.0 C49 A:QDG1314 4.2 0.5 1.0 CB A:ILE687 4.2 0.5 1.0 O16 A:QDG1314 4.5 0.4 1.0 C05 A:QDG1314 4.5 1.0 1.0 O A:ILE687 4.7 0.3 1.0 C A:ILE687 4.7 0.5 1.0 C17 A:QDG1314 4.7 0.8 1.0 N A:GLU688 4.9 0.9 1.0 CB A:GLU688 4.9 0.7 1.0

Chlorine binding site 2 out of 2 in the Structure of Itraconazole-Bound NPC1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Itraconazole-Bound NPC1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1314 b:0.9 occ:1.00 CL07 A:QDG1314 0.0 0.9 1.0 C06 A:QDG1314 1.8 0.3 1.0 C08 A:QDG1314 2.7 0.4 1.0 C05 A:QDG1314 2.8 1.0 1.0 CE2 A:TYR628 3.4 0.3 1.0 CD2 A:TYR628 4.0 0.8 1.0 C02 A:QDG1314 4.0 0.9 1.0 C04 A:QDG1314 4.1 0.7 1.0 CZ A:TYR628 4.2 0.1 1.0 OH A:TYR628 4.3 0.8 1.0 CG2 A:VAL624 4.3 0.4 1.0 CG1 A:VAL624 4.5 0.1 1.0 CG A:PRO691 4.6 0.3 1.0 C03 A:QDG1314 4.6 1.0 1.0 CA A:GLU688 5.0 0.7 1.0

X.Li, J.De Brabander, T.Long, A.Hassan, X.Qi, Q.Liang. Structural Basis For Itraconazole-Mediated NPC1 Inhibition Nat Commun 2020.
ISSN: ESSN 2041-1723
DOI: 10.1038/S41467-019-13917-5