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Chlorine 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:

Fluorine (F) 2 atoms
Iron (Fe) 2 atoms
Calcium (Ca) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5qj3

Go back to Chlorine Binding Sites List in 5qj3
Chlorine binding site 1 out of 3 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 Chlorine with other atoms in the Cl 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
A:Cl201

b:36.0
occ:1.00
 N A:TRP32 3.0 25.7 1.0
N B:VAL327 3.4 25.9 1.0
CA A:ARG31 3.5 26.7 1.0
CH2 B:TRP436 3.6 23.4 1.0
N B:ASN326 3.7 23.8 1.0
C A:ARG31 3.7 28.5 1.0
CB B:ASN326 3.8 21.1 1.0
CG1 B:VAL327 4.0 26.6 1.0
CB B:VAL327 4.0 28.3 1.0
O A:VAL30 4.0 29.6 1.0
CA A:TRP32 4.0 25.1 1.0
CA B:ASN326 4.1 23.6 1.0
CB A:TRP32 4.1 24.2 1.0
CZ2 B:TRP436 4.1 24.3 1.0
N A:LEU33 4.2 20.9 1.0
C B:ASN326 4.2 27.8 1.0
CB A:ARG31 4.2 26.5 1.0
CA B:VAL327 4.3 25.6 1.0
CB B:ALA325 4.3 26.9 1.0
C B:ALA325 4.5 28.1 1.0
CD A:ARG31 4.5 26.6 1.0
CD2 B:LEU430 4.5 20.7 1.0
N A:ARG31 4.6 27.6 1.0
O A:LEU33 4.6 25.5 1.0
C A:TRP32 4.6 27.0 1.0
CZ3 B:TRP436 4.7 22.8 1.0
CG A:ARG31 4.7 29.4 1.0
CG A:TRP32 4.7 24.9 1.0
CA B:ALA325 4.7 26.6 1.0
C A:VAL30 4.7 30.6 1.0
O A:ARG31 5.0 25.7 1.0

Chlorine binding site 2 out of 3 in 5qj3

Go back to Chlorine Binding Sites List in 5qj3
Chlorine binding site 2 out of 3 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 Chlorine with other atoms in the Cl 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:Cl612

b:38.5
occ:1.00
 N B:PHE213 3.8 42.8 1.0
N B:GLN201 4.0 37.8 1.0
CB B:PHE213 4.2 43.2 1.0
ND2 B:ASN200 4.3 37.9 1.0
CG B:ASN200 4.5 44.0 1.0
CD2 B:PHE213 4.5 45.2 1.0
CA B:ASN200 4.5 35.5 1.0
CA B:PHE213 4.5 42.2 1.0
CA B:PRO212 4.6 36.4 1.0
OD1 B:ASN200 4.6 34.2 1.0
O B:PHE213 4.7 47.6 1.0
CG B:PHE213 4.7 44.0 1.0
C B:PRO212 4.7 43.2 1.0
CB B:PRO212 4.7 37.9 1.0
CB B:GLN201 4.7 38.5 1.0
C B:ASN200 4.8 39.8 1.0
CA B:GLN201 4.9 37.7 1.0
N B:ARG202 4.9 39.2 1.0
CG B:GLN201 5.0 52.3 1.0

Chlorine binding site 3 out of 3 in 5qj3

Go back to Chlorine Binding Sites List in 5qj3
Chlorine binding site 3 out of 3 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl613

b:54.2
occ:1.00
 CL B:JXP613 0.0 54.2 1.0
C12 B:JXP613 1.7 49.6 1.0
C11 B:JXP613 2.7 47.9 1.0
C7 B:JXP613 2.7 49.8 1.0
C6 B:JXP613 3.1 50.8 1.0
O B:THR238 3.5 37.6 1.0
CG B:ARG239 3.6 26.0 1.0
O B:JXP613 3.6 50.4 1.0
OG1 B:THR238 3.8 46.1 1.0
C B:THR238 3.9 37.2 1.0
C10 B:JXP613 4.0 45.9 1.0
C8 B:JXP613 4.0 47.0 1.0
CA B:ARG239 4.2 32.7 1.0
CB B:THR238 4.2 41.8 1.0
N B:ARG239 4.3 32.9 1.0
C5 B:JXP613 4.4 46.1 1.0
CB B:ARG239 4.4 28.8 1.0
C9 B:JXP613 4.5 44.9 1.0
CE1 A:PHE99 4.7 22.5 1.0
CD B:ARG239 4.7 30.4 1.0
CA B:THR238 4.7 33.8 1.0
C1 B:JXP613 4.8 42.7 1.0
CZ A:PHE99 4.8 20.5 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: Fri Jul 26 15:47:24 2024

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