Fluorine in PDB 7lae: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-4

All present enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-4:
1.11.2.2;

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-4, PDB code: 7lae was solved by J.A.Khan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.28 / 2.97
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	106.917, 106.917, 238.964, 90, 90, 90
R / Rfree (%)	21.6 / 26.7

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-4 also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Calcium	(Ca)	2 atoms
Iron	(Fe)	2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-4 (pdb code 7lae). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-4, PDB code: 7lae:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-4 within 5.0Å range: probe atom residue distance (Å) B Occ B:F611 b:78.8 occ:1.00 F B:XRV611 0.0 78.8 1.0 C13 B:XRV611 1.4 75.3 1.0 C12 B:XRV611 2.4 72.6 1.0 C14 B:XRV611 2.4 74.0 1.0 CD1 B:LEU216 3.4 91.3 1.0 CD B:PRO220 3.5 78.1 1.0 C11 B:XRV611 3.6 73.7 1.0 C15 B:XRV611 3.6 74.8 1.0 CG B:PRO220 4.0 82.1 1.0 C10 B:XRV611 4.1 75.6 1.0 CG B:LEU216 4.5 91.2 1.0 CB B:LEU216 4.8 86.8 1.0 O B:ASP218 4.8 87.5 1.0 N B:PRO220 4.9 77.0 1.0 CD2 B:LEU216 4.9 93.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-4 within 5.0Å range: probe atom residue distance (Å) B Occ E:F610 b:77.5 occ:1.00 F E:XRV610 0.0 77.5 1.0 C13 E:XRV610 1.4 76.7 1.0 C14 E:XRV610 2.3 75.0 1.0 C12 E:XRV610 2.4 75.5 1.0 CD1 E:LEU216 3.3 75.6 1.0 C15 E:XRV610 3.6 72.5 1.0 C11 E:XRV610 3.6 71.9 1.0 CD E:PRO220 3.7 69.3 1.0 C10 E:XRV610 4.1 68.9 1.0 CG E:PRO220 4.2 73.3 1.0 CG E:LEU216 4.2 75.5 1.0 CD2 E:LEU216 4.2 74.9 1.0 CB E:LEU216 4.6 71.9 1.0

C.H.Hu, M.W.Neissel Valente, O.Scott Halpern, S.Jusuf, J.A.Khan, G.A.Locke, G.J.Duke, X.Liu, F.J.Duclos, R.R.Wexler, E.K.Kick, J.M.Smallheer. Small Molecule and Macrocyclic Pyrazole Derived Inhibitors of Myeloperoxidase (Mpo). Bioorg.Med.Chem.Lett. 28010 2021.
ISSN: ESSN 1464-3405
PubMed: 33811992
DOI: 10.1016/J.BMCL.2021.128010