Chlorine in PDB 6o0h: Cryo-Em Structure of Human Atp-Citrate Lyase in Complex with Inhibitor Ndi-091143

All present enzymatic activity of Cryo-Em Structure of Human Atp-Citrate Lyase in Complex with Inhibitor Ndi-091143:
2.3.3.8;

The structure of Cryo-Em Structure of Human Atp-Citrate Lyase in Complex with Inhibitor Ndi-091143 also contains other interesting chemical elements:

Fluorine

(F)

8 atoms

The binding sites of Chlorine atom in the Cryo-Em Structure of Human Atp-Citrate Lyase in Complex with Inhibitor Ndi-091143 (pdb code 6o0h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Cryo-Em Structure of Human Atp-Citrate Lyase in Complex with Inhibitor Ndi-091143, PDB code: 6o0h:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Cryo-Em Structure of Human Atp-Citrate Lyase in Complex with Inhibitor Ndi-091143


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cryo-Em Structure of Human Atp-Citrate Lyase in Complex with Inhibitor Ndi-091143 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2001 b:41.8 occ:1.00 CL1 A:LBG2001 0.0 41.8 1.0 C1 A:LBG2001 1.7 41.8 1.0 C2 A:LBG2001 2.7 41.8 1.0 C20 A:LBG2001 2.7 41.8 1.0 O1 A:LBG2001 2.9 41.8 1.0 O A:GLY380 3.3 38.1 1.0 CD A:PRO382 3.8 33.8 1.0 O A:PRO382 3.9 33.8 1.0 CE2 A:PHE354 3.9 34.3 1.0 C3 A:LBG2001 3.9 41.8 1.0 C17 A:LBG2001 4.0 41.8 1.0 CG1 A:VAL350 4.0 27.9 1.0 CZ A:PHE354 4.2 34.3 1.0 N A:PRO382 4.4 33.8 1.0 CB A:TYR384 4.4 29.7 1.0 CG A:PRO382 4.5 33.8 1.0 CE1 A:PHE347 4.5 34.1 1.0 C A:GLY380 4.5 38.1 1.0 C16 A:LBG2001 4.5 41.8 1.0 CB A:PRO382 4.6 33.8 1.0 CG2 A:VAL350 4.6 27.9 1.0 N A:GLY380 4.7 38.1 1.0 CD1 A:PHE347 4.7 34.1 1.0 C A:PRO382 4.7 33.8 1.0 CB A:ARG379 4.8 41.7 1.0 CA A:PRO382 4.8 33.8 1.0 CB A:VAL350 4.9 27.9 1.0

Chlorine binding site 2 out of 4 in the Cryo-Em Structure of Human Atp-Citrate Lyase in Complex with Inhibitor Ndi-091143


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cryo-Em Structure of Human Atp-Citrate Lyase in Complex with Inhibitor Ndi-091143 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2001 b:40.7 occ:1.00 CL1 B:LBG2001 0.0 40.7 1.0 C1 B:LBG2001 1.7 40.7 1.0 C2 B:LBG2001 2.7 40.7 1.0 C20 B:LBG2001 2.7 40.7 1.0 O1 B:LBG2001 2.9 40.7 1.0 O B:GLY380 3.3 37.4 1.0 CD B:PRO382 3.8 34.6 1.0 O B:PRO382 3.9 34.6 1.0 CE2 B:PHE354 3.9 34.5 1.0 C3 B:LBG2001 3.9 40.7 1.0 C17 B:LBG2001 4.0 40.7 1.0 CG1 B:VAL350 4.0 27.6 1.0 CZ B:PHE354 4.2 34.5 1.0 N B:PRO382 4.4 34.6 1.0 CB B:TYR384 4.4 31.3 1.0 CG B:PRO382 4.5 34.6 1.0 CE1 B:PHE347 4.5 33.4 1.0 C B:GLY380 4.5 37.4 1.0 C16 B:LBG2001 4.5 40.7 1.0 CB B:PRO382 4.6 34.6 1.0 CG2 B:VAL350 4.6 27.6 1.0 N B:GLY380 4.6 37.4 1.0 CD1 B:PHE347 4.7 33.4 1.0 C B:PRO382 4.7 34.6 1.0 CB B:ARG379 4.8 41.0 1.0 CA B:PRO382 4.8 34.6 1.0 CB B:VAL350 4.9 27.6 1.0

Chlorine binding site 3 out of 4 in the Cryo-Em Structure of Human Atp-Citrate Lyase in Complex with Inhibitor Ndi-091143


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Cryo-Em Structure of Human Atp-Citrate Lyase in Complex with Inhibitor Ndi-091143 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl2001 b:41.4 occ:1.00 CL1 C:LBG2001 0.0 41.4 1.0 C1 C:LBG2001 1.7 41.4 1.0 C2 C:LBG2001 2.7 41.4 1.0 C20 C:LBG2001 2.7 41.4 1.0 O1 C:LBG2001 2.9 41.4 1.0 O C:GLY380 3.3 39.1 1.0 CD C:PRO382 3.8 35.1 1.0 O C:PRO382 3.9 35.1 1.0 CE2 C:PHE354 3.9 33.9 1.0 C3 C:LBG2001 3.9 41.4 1.0 C17 C:LBG2001 4.0 41.4 1.0 CG1 C:VAL350 4.0 28.2 1.0 CZ C:PHE354 4.2 33.9 1.0 N C:PRO382 4.4 35.1 1.0 CB C:TYR384 4.4 31.5 1.0 CG C:PRO382 4.5 35.1 1.0 CE1 C:PHE347 4.5 33.9 1.0 C C:GLY380 4.5 39.1 1.0 C16 C:LBG2001 4.5 41.4 1.0 CB C:PRO382 4.6 35.1 1.0 CG2 C:VAL350 4.6 28.2 1.0 N C:GLY380 4.6 39.1 1.0 CD1 C:PHE347 4.7 33.9 1.0 C C:PRO382 4.7 35.1 1.0 CB C:ARG379 4.8 42.0 1.0 CA C:PRO382 4.8 35.1 1.0 CB C:VAL350 4.9 28.2 1.0

Chlorine binding site 4 out of 4 in the Cryo-Em Structure of Human Atp-Citrate Lyase in Complex with Inhibitor Ndi-091143


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Cryo-Em Structure of Human Atp-Citrate Lyase in Complex with Inhibitor Ndi-091143 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl2001 b:40.5 occ:1.00 CL1 D:LBG2001 0.0 40.5 1.0 C1 D:LBG2001 1.7 40.5 1.0 C2 D:LBG2001 2.7 40.5 1.0 C20 D:LBG2001 2.7 40.5 1.0 O1 D:LBG2001 2.9 40.5 1.0 O D:GLY380 3.3 37.3 1.0 CD D:PRO382 3.8 33.3 1.0 O D:PRO382 3.9 33.3 1.0 CE2 D:PHE354 3.9 33.3 1.0 C3 D:LBG2001 3.9 40.5 1.0 C17 D:LBG2001 4.0 40.5 1.0 CG1 D:VAL350 4.0 27.2 1.0 CZ D:PHE354 4.2 33.3 1.0 N D:PRO382 4.4 33.3 1.0 CB D:TYR384 4.4 30.2 1.0 CG D:PRO382 4.5 33.3 1.0 CE1 D:PHE347 4.5 33.1 1.0 C D:GLY380 4.5 37.3 1.0 C16 D:LBG2001 4.5 40.5 1.0 CB D:PRO382 4.6 33.3 1.0 CG2 D:VAL350 4.6 27.2 1.0 N D:GLY380 4.7 37.3 1.0 CD1 D:PHE347 4.7 33.1 1.0 C D:PRO382 4.7 33.3 1.0 CB D:ARG379 4.8 41.4 1.0 CA D:PRO382 4.8 33.3 1.0 CB D:VAL350 4.9 27.2 1.0

J.Wei, S.Leit, J.Kuai, E.Therrien, S.Rafi, H.J.Harwood Jr., B.Delabarre, L.Tong. An Allosteric Mechanism For Potent Inhibition of Human Atp-Citrate Lyase. Nature V. 568 566 2019.
ISSN: ESSN 1476-4687
PubMed: 30944472
DOI: 10.1038/S41586-019-1094-6