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Fluorine in PDB 5qj3: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine

Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine

All present enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine:
1.11.2.2;

Protein crystallography data

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine, PDB code: 5qj3 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) 38.44 / 2.76
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 106.541, 106.541, 238.694, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 22.8

Other elements in 5qj3:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine also contains other interesting chemical elements:

Iron (Fe) 2 atoms
Calcium (Ca) 2 atoms
Chlorine (Cl) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine (pdb code 5qj3). 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-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine, PDB code: 5qj3:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5qj3

Go back to Fluorine Binding Sites List in 5qj3
Fluorine binding site 1 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine


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-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F613

b:47.6
occ:0.50
 F B:JXP613 0.0 47.6 0.5
C17 B:JXP613 1.4 46.0 0.5
C15 B:JXP613 1.4 45.2 0.5
C14 B:JXP613 2.3 44.3 0.5
C16 B:JXP613 2.3 45.6 0.5
C18 B:JXP613 2.3 44.6 0.5
C16 B:JXP613 2.5 45.6 0.5
CE B:MET411 2.9 47.1 1.0
CG2 B:VAL410 3.4 35.9 1.0
CD2 B:PHE407 3.5 39.3 1.0
C15 B:JXP613 3.6 46.3 0.5
SD B:MET411 3.6 50.1 1.0
C13 B:JXP613 3.6 44.9 0.5
CB B:PHE407 3.6 37.2 1.0
C13 B:JXP613 3.6 44.9 0.5
C17 B:JXP613 3.7 47.4 0.5
CG B:MET411 3.8 44.8 1.0
CG B:PHE407 3.9 38.0 1.0
O B:VAL410 4.0 38.4 1.0
C14 B:JXP613 4.1 46.5 0.5
CB B:MET411 4.1 39.6 1.0
C18 B:JXP613 4.1 46.9 0.5
C B:VAL410 4.4 38.8 1.0
CB B:VAL410 4.5 36.0 1.0
CE2 B:PHE407 4.5 42.6 1.0
O B:PHE407 4.5 43.0 1.0
F B:JXP613 4.8 49.0 0.5
CA B:MET411 4.8 35.9 1.0
C9 B:JXP613 4.8 44.9 1.0
N B:MET411 4.9 36.1 1.0
CA B:PHE407 5.0 35.9 1.0
CE2 B:PHE366 5.0 34.7 1.0

Fluorine binding site 2 out of 2 in 5qj3

Go back to Fluorine Binding Sites List in 5qj3
Fluorine binding site 2 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine


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-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F613

b:49.0
occ:0.50
 F B:JXP613 0.0 49.0 0.5
C17 B:JXP613 1.4 47.4 0.5
C15 B:JXP613 1.4 46.3 0.5
C14 B:JXP613 2.3 46.5 0.5
C18 B:JXP613 2.3 46.9 0.5
C16 B:JXP613 2.4 45.6 0.5
C16 B:JXP613 2.5 45.6 0.5
OD1 B:ASP218 2.8 63.7 0.0
C15 B:JXP613 3.6 45.2 0.5
C13 B:JXP613 3.6 44.9 0.5
C13 B:JXP613 3.6 44.9 0.5
C17 B:JXP613 3.7 46.0 0.5
CG B:ASP218 3.9 63.2 0.0
O B:ASP218 3.9 53.0 1.0
CB B:PRO220 3.9 43.0 1.0
C14 B:JXP613 4.1 44.3 0.5
C18 B:JXP613 4.1 44.6 0.5
CG B:PRO220 4.4 47.7 1.0
CA B:PRO220 4.5 41.8 1.0
O B:VAL410 4.5 38.4 1.0
CD B:PRO220 4.5 44.1 1.0
N B:PRO220 4.6 43.6 1.0
OD2 B:ASP218 4.7 69.2 0.0
CB B:ASP218 4.7 52.9 1.0
C B:ASP218 4.7 53.6 1.0
F B:JXP613 4.8 47.6 0.5
C9 B:JXP613 4.8 44.9 1.0

Reference:

N.R.Wurtz, A.Viet, S.A.Shaw, A.Dilger, M.N.Valente, J.A.Khan, S.Jusuf, R.Narayanan, G.Fernando, F.Lo, X.Liu, G.A.Locke, L.Kopcho, L.M.Abell, P.Sleph, M.Basso, L.Zhao, R.R.Wexler, F.Duclos, E.K.Kick. Potent Triazolopyridine Myeloperoxidase Inhibitors. Acs Med Chem Lett V. 9 1175 2018.
ISSN: ISSN 1948-5875
PubMed: 30613322
DOI: 10.1021/ACSMEDCHEMLETT.8B00308
Page generated: Thu Aug 1 13:16:15 2024

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