Iron in PDB 7ni3: Crystal Structure of Native Human Myeloperoxidase in Complex with Cpd 3

All present enzymatic activity of Crystal Structure of Native Human Myeloperoxidase in Complex with Cpd 3:
1.11.2.2;

The structure of Crystal Structure of Native Human Myeloperoxidase in Complex with Cpd 3, PDB code: 7ni3 was solved by T.Sjogren, T.Inghardt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.61 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	92.66, 63.64, 111.03, 90, 97.15, 90
R / Rfree (%)	17.5 / 22.4

The structure of Crystal Structure of Native Human Myeloperoxidase in Complex with Cpd 3 also contains other interesting chemical elements:

Chlorine	(Cl)	5 atoms
Calcium	(Ca)	2 atoms

The binding sites of Iron atom in the Crystal Structure of Native Human Myeloperoxidase in Complex with Cpd 3 (pdb code 7ni3). 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 Native Human Myeloperoxidase in Complex with Cpd 3, PDB code: 7ni3:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Native Human Myeloperoxidase in Complex with Cpd 3


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 Native Human Myeloperoxidase in Complex with Cpd 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:8.2 occ:1.00 FE A:HEM201 0.0 8.2 1.0 NA A:HEM201 1.9 8.3 1.0 NC A:HEM201 2.0 8.0 1.0 ND A:HEM201 2.0 8.1 1.0 NB A:HEM201 2.0 7.9 1.0 NE2 C:HIS336 2.1 9.0 1.0 O A:HOH342 2.8 21.3 1.0 C4D A:HEM201 3.0 8.4 1.0 CD2 C:HIS336 3.0 9.7 1.0 C1D A:HEM201 3.0 8.4 1.0 C1A A:HEM201 3.0 8.4 1.0 C4A A:HEM201 3.0 8.3 1.0 C1B A:HEM201 3.0 8.3 1.0 C4C A:HEM201 3.0 8.2 1.0 C4B A:HEM201 3.0 8.2 1.0 C1C A:HEM201 3.0 7.9 1.0 CE1 C:HIS336 3.2 9.7 1.0 CHB A:HEM201 3.4 8.7 1.0 CHA A:HEM201 3.4 8.9 1.0 CHC A:HEM201 3.4 8.7 1.0 CHD A:HEM201 3.4 8.8 1.0 CG C:HIS336 4.2 9.0 1.0 C3A A:HEM201 4.2 8.8 1.0 C2A A:HEM201 4.2 8.8 1.0 C2C A:HEM201 4.2 8.4 1.0 C3C A:HEM201 4.2 8.5 1.0 ND1 C:HIS336 4.3 10.2 1.0 C3D A:HEM201 4.3 8.8 1.0 C2D A:HEM201 4.3 8.8 1.0 C2B A:HEM201 4.3 8.4 1.0 C3B A:HEM201 4.3 8.6 1.0 CD2 C:LEU417 4.6 9.2 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Native Human Myeloperoxidase in Complex with Cpd 3


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 Native Human Myeloperoxidase in Complex with Cpd 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe202 b:12.0 occ:1.00 FE B:HEM202 0.0 12.0 1.0 NB B:HEM202 2.0 11.7 1.0 NA B:HEM202 2.0 12.1 1.0 ND B:HEM202 2.0 12.0 1.0 NC B:HEM202 2.0 11.8 1.0 NE2 D:HIS336 2.1 13.7 1.0 O B:HOH327 2.9 12.9 1.0 CD2 D:HIS336 3.0 13.5 1.0 C4B B:HEM202 3.0 11.9 1.0 C1C B:HEM202 3.0 11.7 1.0 C4D B:HEM202 3.0 12.3 1.0 C1D B:HEM202 3.0 12.3 1.0 C1B B:HEM202 3.0 12.0 1.0 C4A B:HEM202 3.0 12.1 1.0 C1A B:HEM202 3.1 12.2 1.0 C4C B:HEM202 3.1 12.1 1.0 CE1 D:HIS336 3.1 13.4 1.0 CHC B:HEM202 3.3 12.4 1.0 CHA B:HEM202 3.4 12.7 1.0 CHB B:HEM202 3.5 12.4 1.0 CHD B:HEM202 3.5 12.8 1.0 CG D:HIS336 4.2 12.1 1.0 ND1 D:HIS336 4.2 13.4 1.0 C2C B:HEM202 4.2 12.3 1.0 C3A B:HEM202 4.2 12.6 1.0 C3C B:HEM202 4.3 12.4 1.0 C2B B:HEM202 4.3 12.1 1.0 C2A B:HEM202 4.3 12.7 1.0 C3B B:HEM202 4.3 12.3 1.0 C2D B:HEM202 4.3 12.7 1.0 C3D B:HEM202 4.3 12.7 1.0 CD2 D:LEU417 4.5 8.0 1.0 O1 D:UE82201 4.9 30.6 1.0 CL B:CL203 4.9 25.1 1.0

T.Inghardt, T.Antonsson, C.Ericsson, D.Hovdal, P.Johannesson, C.Johansson, U.Jurva, J.Kajanus, B.Kull, E.Michaelsson, A.Pettersen, T.Sjogren, H.Sorensen, K.Westerlund, E.L.Lindstedt. Discovery of AZD4831, A Mechanism-Based Irreversible Inhibitor of Myeloperoxidase, As A Potential Treatment For Heart Failure with Preserved Ejection Fraction. J.Med.Chem. V. 65 11485 2022.
ISSN: ISSN 0022-2623
PubMed: 36005476
DOI: 10.1021/ACS.JMEDCHEM.1C02141