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Iron in PDB 6wxz: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine

Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[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-29 A.K.A 7-(1,2-Diphenylethyl)-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) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine, PDB code: 6wxz 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) 98.02 / 2.23
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 107.416, 107.416, 239.631, 90.00, 90.00, 90.00
R / Rfree (%) 21.1 / 24.2

Other elements in 6wxz:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms
Calcium (Ca) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine (pdb code 6wxz). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine, PDB code: 6wxz:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6wxz

Go back to Iron Binding Sites List in 6wxz
Iron binding site 1 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe605

b:49.2
occ:1.00
 FE B:HEC605 0.0 49.2 1.0
NB B:HEC605 1.9 49.8 1.0
NC B:HEC605 2.0 49.2 1.0
ND B:HEC605 2.0 48.9 1.0
NA B:HEC605 2.0 48.9 1.0
NE2 B:HIS336 2.1 50.2 1.0
C1D B:HEC605 3.0 48.2 1.0
C4D B:HEC605 3.0 48.1 1.0
C4B B:HEC605 3.0 50.1 1.0
C1B B:HEC605 3.0 49.9 1.0
C4C B:HEC605 3.0 49.0 1.0
C1C B:HEC605 3.0 49.4 1.0
O A:HOH310 3.0 41.6 1.0
C4A B:HEC605 3.1 49.2 1.0
C1A B:HEC605 3.1 48.8 1.0
CD2 B:HIS336 3.1 49.9 1.0
CE1 B:HIS336 3.2 50.9 1.0
CHD B:HEC605 3.4 48.5 1.0
CHA B:HEC605 3.4 48.3 1.0
CHC B:HEC605 3.4 49.6 1.0
CHB B:HEC605 3.5 49.6 1.0
C3D B:HEC605 4.2 47.4 1.0
C2D B:HEC605 4.2 47.2 1.0
C2B B:HEC605 4.2 50.2 1.0
C3B B:HEC605 4.2 50.5 1.0
C2C B:HEC605 4.2 49.1 1.0
C3C B:HEC605 4.2 49.1 1.0
CG B:HIS336 4.3 49.7 1.0
C3A B:HEC605 4.3 49.2 1.0
C2A B:HEC605 4.3 49.0 1.0
ND1 B:HIS336 4.3 50.3 1.0
N3 B:UEY606 4.4 56.3 1.0
CD2 B:LEU417 4.5 46.4 1.0
NE2 A:GLN91 4.9 56.1 1.0

Iron binding site 2 out of 2 in 6wxz

Go back to Iron Binding Sites List in 6wxz
Iron binding site 2 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe610

b:45.5
occ:1.00
 FE E:HEC610 0.0 45.5 1.0
NB E:HEC610 1.9 46.3 1.0
NA E:HEC610 1.9 44.8 1.0
ND E:HEC610 2.0 44.2 1.0
NC E:HEC610 2.0 45.1 1.0
NE2 E:HIS336 2.1 44.5 1.0
C4B E:HEC610 3.0 46.8 1.0
C1D E:HEC610 3.0 43.4 1.0
C4D E:HEC610 3.0 43.4 1.0
C1B E:HEC610 3.0 46.3 1.0
C1A E:HEC610 3.0 44.3 1.0
O D:HOH303 3.0 39.5 1.0
C1C E:HEC610 3.0 45.4 1.0
C4A E:HEC610 3.0 45.5 1.0
C4C E:HEC610 3.0 44.1 1.0
CE1 E:HIS336 3.1 44.8 1.0
CD2 E:HIS336 3.1 43.8 1.0
CHA E:HEC610 3.4 43.8 1.0
CHC E:HEC610 3.4 46.0 1.0
CHD E:HEC610 3.4 43.4 1.0
CHB E:HEC610 3.5 45.6 1.0
C2B E:HEC610 4.2 47.3 1.0
C3D E:HEC610 4.2 42.5 1.0
ND1 E:HIS336 4.2 44.9 1.0
C2D E:HEC610 4.2 42.7 1.0
C3B E:HEC610 4.2 47.8 1.0
CG E:HIS336 4.2 43.6 1.0
C2C E:HEC610 4.2 44.7 1.0
C2A E:HEC610 4.2 45.1 1.0
C3C E:HEC610 4.3 44.3 1.0
C3A E:HEC610 4.3 45.5 1.0
N3 E:UEY611 4.4 45.3 1.0
CD2 E:LEU417 4.5 48.5 1.0
CG E:ARG333 4.9 39.7 1.0
N4 E:UEY611 4.9 44.9 1.0
CD1 E:LEU417 4.9 47.9 1.0
NE2 D:GLN91 5.0 44.8 1.0

Reference:

S.A.Shaw, B.P.Vokits, A.K.Dilger, A.Viet, C.G.Clark, L.M.Abell, G.A.Locke, G.Duke, L.M.Kopcho, A.Dongre, J.Gao, A.Krishnakumar, S.Jusuf, J.Khan, S.A.Spronk, M.D.Basso, L.Zhao, G.H.Cantor, J.M.Onorato, R.R.Wexler, F.Duclos, E.K.Kick. Discovery and Structure Activity Relationships of 7-Benzyl Triazolopyridines As Stable, Selective, and Reversible Inhibitors of Myeloperoxidase. Bioorg.Med.Chem. V. 28 15723 2020.
ISSN: ESSN 1464-3391
PubMed: 33007547
DOI: 10.1016/J.BMC.2020.115723
Page generated: Wed Aug 7 14:25:37 2024

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