Iron in PDB 4v3u: Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethyl- 3-(Pyridin-3-Yl)Propan-1-Amine

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethyl- 3-(Pyridin-3-Yl)Propan-1-Amine, PDB code: 4v3u was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	78.798 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	175.559, 84.630, 167.269, 90.00, 91.96, 90.00
R / Rfree (%)	18.89 / 23.49

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethyl- 3-(Pyridin-3-Yl)Propan-1-Amine also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Iron atom in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethyl- 3-(Pyridin-3-Yl)Propan-1-Amine (pdb code 4v3u). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethyl- 3-(Pyridin-3-Yl)Propan-1-Amine, PDB code: 4v3u:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethyl- 3-(Pyridin-3-Yl)Propan-1-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethyl- 3-(Pyridin-3-Yl)Propan-1-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe750 b:24.2 occ:1.00 FE A:HEM750 0.0 24.2 1.0 NC A:HEM750 2.0 17.2 1.0 NA A:HEM750 2.0 21.3 1.0 NB A:HEM750 2.1 24.5 1.0 ND A:HEM750 2.1 26.1 1.0 SG A:CYS420 2.3 29.6 1.0 N01 A:EG8800 2.4 40.3 1.0 C1A A:HEM750 3.0 20.9 1.0 C1C A:HEM750 3.0 19.8 1.0 C4D A:HEM750 3.0 21.0 1.0 C4B A:HEM750 3.1 14.2 1.0 C4C A:HEM750 3.1 23.1 1.0 C4A A:HEM750 3.1 24.3 1.0 C1B A:HEM750 3.1 26.8 1.0 C1D A:HEM750 3.1 26.5 1.0 C02 A:EG8800 3.2 40.3 1.0 CB A:CYS420 3.3 30.5 1.0 CHA A:HEM750 3.4 18.4 1.0 CHC A:HEM750 3.4 14.6 1.0 C05 A:EG8800 3.4 40.2 1.0 CHD A:HEM750 3.5 23.2 1.0 CHB A:HEM750 3.5 24.1 1.0 CA A:CYS420 4.2 28.6 1.0 C2C A:HEM750 4.3 20.3 1.0 C2A A:HEM750 4.3 26.8 1.0 C3C A:HEM750 4.3 25.4 1.0 C3B A:HEM750 4.3 25.7 1.0 C3A A:HEM750 4.3 22.9 1.0 C3D A:HEM750 4.3 21.6 1.0 C2B A:HEM750 4.3 27.0 1.0 N03 A:EG8800 4.3 44.7 1.0 C2D A:HEM750 4.3 27.1 1.0 NE1 A:TRP414 4.5 32.8 1.0 C04 A:EG8800 4.5 44.1 1.0 O A:HOH2177 4.7 25.2 1.0 C A:CYS420 4.9 30.1 1.0 N A:GLY422 4.9 22.6 1.0

Iron binding site 2 out of 4 in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethyl- 3-(Pyridin-3-Yl)Propan-1-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethyl- 3-(Pyridin-3-Yl)Propan-1-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe750 b:23.2 occ:1.00 FE B:HEM750 0.0 23.2 1.0 NC B:HEM750 2.0 27.4 1.0 NA B:HEM750 2.1 20.5 1.0 NB B:HEM750 2.1 27.2 1.0 ND B:HEM750 2.1 28.4 1.0 N01 B:EG8800 2.3 20.8 1.0 SG B:CYS420 2.4 23.7 1.0 C1C B:HEM750 3.0 29.0 1.0 C4C B:HEM750 3.0 31.5 1.0 C1B B:HEM750 3.1 24.8 1.0 C4B B:HEM750 3.1 27.3 1.0 C4A B:HEM750 3.1 24.0 1.0 C1A B:HEM750 3.1 27.5 1.0 C4D B:HEM750 3.1 23.7 1.0 C1D B:HEM750 3.1 29.3 1.0 CB B:CYS420 3.2 23.3 1.0 C02 B:EG8800 3.3 23.8 1.0 C05 B:EG8800 3.3 25.5 1.0 CHC B:HEM750 3.4 30.3 1.0 CHD B:HEM750 3.4 31.6 1.0 CHB B:HEM750 3.4 26.0 1.0 CHA B:HEM750 3.4 26.8 1.0 CA B:CYS420 4.1 23.7 1.0 C2C B:HEM750 4.2 29.0 1.0 C3C B:HEM750 4.2 28.4 1.0 C2B B:HEM750 4.3 26.4 1.0 C3B B:HEM750 4.3 24.3 1.0 C3A B:HEM750 4.3 23.2 1.0 C2A B:HEM750 4.3 28.0 1.0 C3D B:HEM750 4.3 28.1 1.0 C2D B:HEM750 4.4 24.7 1.0 N03 B:EG8800 4.4 35.5 1.0 C04 B:EG8800 4.5 30.7 1.0 NE1 B:TRP414 4.5 28.9 1.0 C B:CYS420 4.8 27.2 1.0 N B:GLY422 4.8 31.4 1.0 N B:VAL421 4.9 27.9 1.0 O B:HOH2160 4.9 29.4 1.0 CE1 B:PHE589 5.0 22.2 1.0

Iron binding site 3 out of 4 in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethyl- 3-(Pyridin-3-Yl)Propan-1-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethyl- 3-(Pyridin-3-Yl)Propan-1-Amine within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe750 b:23.9 occ:1.00 FE C:HEM750 0.0 23.9 1.0 NC C:HEM750 2.0 30.9 1.0 NB C:HEM750 2.0 26.8 1.0 ND C:HEM750 2.1 16.1 1.0 NA C:HEM750 2.1 25.1 1.0 SG C:CYS420 2.3 28.9 1.0 N01 C:EG8800 2.4 21.5 1.0 C1C C:HEM750 3.0 28.9 1.0 C4B C:HEM750 3.0 20.9 1.0 C4C C:HEM750 3.0 36.1 1.0 C4D C:HEM750 3.1 20.5 1.0 C1B C:HEM750 3.1 27.2 1.0 C1A C:HEM750 3.1 22.3 1.0 C1D C:HEM750 3.1 24.6 1.0 C4A C:HEM750 3.1 25.6 1.0 C02 C:EG8800 3.2 25.3 1.0 CHC C:HEM750 3.3 22.3 1.0 CB C:CYS420 3.4 30.5 1.0 CHA C:HEM750 3.4 20.2 1.0 CHD C:HEM750 3.4 32.9 1.0 CHB C:HEM750 3.5 30.9 1.0 C05 C:EG8800 3.5 27.1 1.0 CA C:CYS420 4.2 27.2 1.0 C2C C:HEM750 4.2 29.8 1.0 C3B C:HEM750 4.2 24.7 1.0 C3C C:HEM750 4.2 30.0 1.0 C2B C:HEM750 4.3 21.7 1.0 C3D C:HEM750 4.3 23.2 1.0 C2A C:HEM750 4.3 22.8 1.0 C3A C:HEM750 4.3 25.2 1.0 C2D C:HEM750 4.3 15.4 1.0 N03 C:EG8800 4.4 32.6 1.0 NE1 C:TRP414 4.5 25.2 1.0 C04 C:EG8800 4.6 30.5 1.0 N C:GLY422 4.9 20.9 1.0 O C:HOH2199 5.0 26.9 1.0 C C:CYS420 5.0 27.8 1.0

Iron binding site 4 out of 4 in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethyl- 3-(Pyridin-3-Yl)Propan-1-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethyl- 3-(Pyridin-3-Yl)Propan-1-Amine within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe750 b:22.6 occ:1.00 FE D:HEM750 0.0 22.6 1.0 NC D:HEM750 2.0 29.1 1.0 NB D:HEM750 2.0 23.1 1.0 NA D:HEM750 2.1 27.6 1.0 ND D:HEM750 2.1 21.6 1.0 SG D:CYS420 2.3 24.3 1.0 N01 D:EG8800 2.4 24.2 1.0 C1C D:HEM750 3.0 29.3 1.0 C4C D:HEM750 3.0 27.7 1.0 C4B D:HEM750 3.1 23.8 1.0 C1B D:HEM750 3.1 20.0 1.0 C4A D:HEM750 3.1 27.6 1.0 C4D D:HEM750 3.1 20.9 1.0 C1D D:HEM750 3.1 23.4 1.0 C1A D:HEM750 3.1 24.8 1.0 C02 D:EG8800 3.3 28.9 1.0 CB D:CYS420 3.3 26.1 1.0 CHC D:HEM750 3.4 28.1 1.0 CHD D:HEM750 3.4 28.6 1.0 CHA D:HEM750 3.4 22.3 1.0 CHB D:HEM750 3.4 21.9 1.0 C05 D:EG8800 3.5 35.6 1.0 CA D:CYS420 4.2 31.1 1.0 C2C D:HEM750 4.2 32.6 1.0 C3C D:HEM750 4.2 30.9 1.0 C2B D:HEM750 4.3 18.7 1.0 C3B D:HEM750 4.3 23.0 1.0 C3A D:HEM750 4.3 25.5 1.0 C2A D:HEM750 4.3 22.4 1.0 C3D D:HEM750 4.3 20.3 1.0 C2D D:HEM750 4.3 21.9 1.0 N03 D:EG8800 4.4 36.3 1.0 NE1 D:TRP414 4.5 29.5 1.0 O D:HOH2139 4.6 32.5 1.0 C04 D:EG8800 4.6 39.8 1.0 N D:GLY422 4.9 21.8 1.0 C D:CYS420 4.9 27.1 1.0 CE1 D:PHE589 4.9 35.0 1.0

P.Mukherjee, H.Li, I.F.Sevrioukova, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Novel 2,4-Disubstituted Pyrimidines As Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. 2014.
ISSN: ESSN 1520-4804
PubMed: 25489882
DOI: 10.1021/JM501719E