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Chlorine in PDB 5qj2: Crystal Structure of Myeloperoxidase Subform C (Mpo) Omplex with Compound-20 Aka 7-((3-(1-Methyl-1H-Pyrazol-3- Yl)Benzyl)Oxy)- 1H-[1, 2,3]Triazolo[4,5-B]Pyridin-5-Amine

Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Omplex with Compound-20 Aka 7-((3-(1-Methyl-1H-Pyrazol-3- Yl)Benzyl)Oxy)- 1H-[1, 2,3]Triazolo[4,5-B]Pyridin-5-Amine

All present enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Omplex with Compound-20 Aka 7-((3-(1-Methyl-1H-Pyrazol-3- Yl)Benzyl)Oxy)- 1H-[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) Omplex with Compound-20 Aka 7-((3-(1-Methyl-1H-Pyrazol-3- Yl)Benzyl)Oxy)- 1H-[1, 2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 5qj2 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) 116.55 / 2.82
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 143.817, 150.949, 233.104, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 27.2

Other elements in 5qj2:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Omplex with Compound-20 Aka 7-((3-(1-Methyl-1H-Pyrazol-3- Yl)Benzyl)Oxy)- 1H-[1, 2,3]Triazolo[4,5-B]Pyridin-5-Amine also contains other interesting chemical elements:

Iron (Fe) 4 atoms
Calcium (Ca) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Omplex with Compound-20 Aka 7-((3-(1-Methyl-1H-Pyrazol-3- Yl)Benzyl)Oxy)- 1H-[1, 2,3]Triazolo[4,5-B]Pyridin-5-Amine (pdb code 5qj2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Omplex with Compound-20 Aka 7-((3-(1-Methyl-1H-Pyrazol-3- Yl)Benzyl)Oxy)- 1H-[1, 2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 5qj2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5qj2

Go back to Chlorine Binding Sites List in 5qj2
Chlorine binding site 1 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Omplex with Compound-20 Aka 7-((3-(1-Methyl-1H-Pyrazol-3- Yl)Benzyl)Oxy)- 1H-[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) Omplex with Compound-20 Aka 7-((3-(1-Methyl-1H-Pyrazol-3- Yl)Benzyl)Oxy)- 1H-[1, 2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl615

b:62.5
occ:1.00
 N B:GLN201 3.6 71.4 1.0
N B:PHE213 3.8 62.8 1.0
CA B:ASN200 4.0 67.5 1.0
CG B:ASN200 4.2 88.2 1.0
OD1 B:ASN200 4.3 83.8 1.0
ND2 B:ASN200 4.3 80.4 1.0
C B:ASN200 4.3 73.6 1.0
CB B:PHE213 4.3 65.2 1.0
O B:VAL199 4.4 70.3 1.0
CA B:GLN201 4.5 71.0 1.0
CB B:GLN201 4.5 72.2 1.0
CD2 B:PHE213 4.5 67.5 1.0
CA B:PRO212 4.5 55.6 1.0
N B:ARG202 4.6 68.9 1.0
CB B:PRO212 4.6 57.1 1.0
CA B:PHE213 4.6 63.6 1.0
C B:PRO212 4.7 62.8 1.0
CB B:ASN200 4.8 66.7 1.0
CG B:GLN201 4.8 84.6 1.0
CG B:PHE213 4.9 66.1 1.0
C B:GLN201 5.0 73.6 1.0
O B:PHE213 5.0 68.8 1.0
N B:ASN200 5.0 67.4 1.0

Chlorine binding site 2 out of 2 in 5qj2

Go back to Chlorine Binding Sites List in 5qj2
Chlorine binding site 2 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Omplex with Compound-20 Aka 7-((3-(1-Methyl-1H-Pyrazol-3- Yl)Benzyl)Oxy)- 1H-[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) Omplex with Compound-20 Aka 7-((3-(1-Methyl-1H-Pyrazol-3- Yl)Benzyl)Oxy)- 1H-[1, 2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl614

b:50.1
occ:1.00
 OD1 G:ASN200 3.3 71.1 1.0
N G:PHE213 3.6 58.1 1.0
CG G:ASN200 4.1 75.8 1.0
N G:GLN201 4.2 59.3 1.0
CD2 G:PHE213 4.3 62.4 1.0
CB G:PHE213 4.3 59.6 1.0
CA G:PRO212 4.3 57.9 1.0
CB G:PRO212 4.4 60.1 1.0
C G:PRO212 4.5 61.3 1.0
CA G:PHE213 4.5 57.7 1.0
ND2 G:ASN200 4.5 66.4 1.0
CG G:PHE213 4.6 60.9 1.0
CA G:ASN200 4.6 58.5 1.0
CB G:GLN201 4.8 59.6 1.0
O G:PHE213 4.9 60.4 1.0
N G:ARG202 5.0 58.6 1.0
C G:ASN200 5.0 61.7 1.0
CB G:ASN200 5.0 57.7 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 15:47:26 2024

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