Iron in PDB 4d1n: Structure of Human Nnos Heme Domain with L-Arg Bound

The structure of Structure of Human Nnos Heme Domain with L-Arg Bound, PDB code: 4d1n 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)	46.60 / 2.03
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	174.923, 84.664, 166.745, 90.00, 90.94, 90.00
R / Rfree (%)	17.695 / 20.863

The structure of Structure of Human Nnos Heme Domain with L-Arg Bound also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Iron atom in the Structure of Human Nnos Heme Domain with L-Arg Bound (pdb code 4d1n). 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 Heme Domain with L-Arg Bound, PDB code: 4d1n:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Structure of Human Nnos Heme Domain with L-Arg Bound


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 Heme Domain with L-Arg Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe750 b:37.5 occ:1.00 FE A:HEM750 0.0 37.5 1.0 ND A:HEM750 1.9 36.2 1.0 NA A:HEM750 2.0 37.8 1.0 NC A:HEM750 2.1 37.1 1.0 NB A:HEM750 2.1 39.1 1.0 SG A:CYS420 2.5 37.5 1.0 C4D A:HEM750 2.9 36.5 1.0 C1D A:HEM750 2.9 36.7 1.0 C1A A:HEM750 3.0 35.6 1.0 C4A A:HEM750 3.0 36.0 1.0 C4C A:HEM750 3.1 36.4 1.0 C4B A:HEM750 3.1 40.4 1.0 C1C A:HEM750 3.1 38.9 1.0 C1B A:HEM750 3.1 38.9 1.0 CHA A:HEM750 3.4 35.2 1.0 CHD A:HEM750 3.4 37.2 1.0 CB A:CYS420 3.4 31.8 1.0 CHB A:HEM750 3.4 37.4 1.0 CHC A:HEM750 3.5 40.0 1.0 C2A A:HEM750 4.2 35.2 1.0 C2D A:HEM750 4.2 36.5 1.0 C3D A:HEM750 4.2 36.0 1.0 CA A:CYS420 4.2 32.7 1.0 C3A A:HEM750 4.2 35.3 1.0 NH2 A:ARG770 4.2 45.6 1.0 C3C A:HEM750 4.3 37.2 1.0 C2C A:HEM750 4.3 38.6 1.0 C2B A:HEM750 4.3 40.4 1.0 C3B A:HEM750 4.4 40.8 1.0 NE1 A:TRP414 4.4 37.1 1.0 CZ A:ARG770 4.5 44.5 1.0 NH1 A:ARG770 4.8 42.8 1.0 N A:GLY422 4.8 35.6 1.0 C A:CYS420 4.9 32.1 1.0

Iron binding site 2 out of 4 in the Structure of Human Nnos Heme Domain with L-Arg Bound


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 Heme Domain with L-Arg Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe750 b:34.0 occ:1.00 FE B:HEM750 0.0 34.0 1.0 ND B:HEM750 1.9 34.6 1.0 NA B:HEM750 2.0 34.2 1.0 NC B:HEM750 2.1 34.0 1.0 NB B:HEM750 2.1 35.2 1.0 SG B:CYS420 2.6 34.0 1.0 C4D B:HEM750 2.9 32.9 1.0 C1D B:HEM750 3.0 35.4 1.0 C1A B:HEM750 3.0 34.3 1.0 C4A B:HEM750 3.0 34.6 1.0 C4C B:HEM750 3.1 34.7 1.0 C4B B:HEM750 3.1 36.4 1.0 C1B B:HEM750 3.1 34.5 1.0 C1C B:HEM750 3.1 34.9 1.0 CHA B:HEM750 3.4 32.5 1.0 CHB B:HEM750 3.4 34.4 1.0 CHD B:HEM750 3.4 34.4 1.0 CB B:CYS420 3.4 30.0 1.0 CHC B:HEM750 3.5 34.9 1.0 C2A B:HEM750 4.2 35.0 1.0 C3A B:HEM750 4.2 34.4 1.0 CA B:CYS420 4.2 30.3 1.0 C3D B:HEM750 4.2 33.9 1.0 C2D B:HEM750 4.2 34.7 1.0 C3C B:HEM750 4.3 36.6 1.0 C2C B:HEM750 4.3 35.7 1.0 NH2 B:ARG770 4.3 47.6 1.0 C2B B:HEM750 4.3 36.4 1.0 C3B B:HEM750 4.3 35.0 1.0 NE1 B:TRP414 4.5 32.3 1.0 CZ B:ARG770 4.5 47.5 1.0 NH1 B:ARG770 4.8 41.4 1.0 N B:GLY422 4.8 33.3 1.0 C B:CYS420 4.9 31.5 1.0

Iron binding site 3 out of 4 in the Structure of Human Nnos Heme Domain with L-Arg Bound


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 Heme Domain with L-Arg Bound within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe750 b:32.0 occ:1.00 FE C:HEM750 0.0 32.0 1.0 ND C:HEM750 1.9 30.9 1.0 NA C:HEM750 2.0 31.2 1.0 NC C:HEM750 2.1 32.6 1.0 NB C:HEM750 2.1 32.8 1.0 SG C:CYS420 2.5 32.2 1.0 C1D C:HEM750 3.0 32.2 1.0 C4D C:HEM750 3.0 30.8 1.0 C1A C:HEM750 3.0 30.1 1.0 C4A C:HEM750 3.0 31.9 1.0 C4B C:HEM750 3.0 34.3 1.0 C4C C:HEM750 3.1 32.1 1.0 C1B C:HEM750 3.1 32.9 1.0 C1C C:HEM750 3.1 32.9 1.0 CHD C:HEM750 3.4 33.9 1.0 CHA C:HEM750 3.4 27.8 1.0 CHB C:HEM750 3.4 32.1 1.0 CHC C:HEM750 3.5 31.5 1.0 CB C:CYS420 3.5 28.5 1.0 NH2 C:ARG770 4.1 39.9 1.0 C2A C:HEM750 4.2 29.9 1.0 C2D C:HEM750 4.2 30.8 1.0 CA C:CYS420 4.2 28.2 1.0 C3A C:HEM750 4.2 31.2 1.0 C3D C:HEM750 4.2 29.6 1.0 C3C C:HEM750 4.3 32.3 1.0 C2B C:HEM750 4.3 33.3 1.0 C2C C:HEM750 4.3 32.7 1.0 C3B C:HEM750 4.3 33.9 1.0 NE1 C:TRP414 4.4 33.8 1.0 CZ C:ARG770 4.5 42.2 1.0 N C:GLY422 4.8 30.1 1.0 NH1 C:ARG770 4.8 36.3 1.0 C C:CYS420 4.9 27.7 1.0

Iron binding site 4 out of 4 in the Structure of Human Nnos Heme Domain with L-Arg Bound


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 Heme Domain with L-Arg Bound within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe750 b:34.1 occ:1.00 FE D:HEM750 0.0 34.1 1.0 ND D:HEM750 1.9 33.4 1.0 NA D:HEM750 2.0 32.1 1.0 NC D:HEM750 2.1 34.5 1.0 NB D:HEM750 2.1 36.5 1.0 SG D:CYS420 2.5 33.4 1.0 C4D D:HEM750 2.9 33.2 1.0 C1D D:HEM750 2.9 34.2 1.0 C1A D:HEM750 3.0 32.6 1.0 C4A D:HEM750 3.0 33.5 1.0 C4B D:HEM750 3.1 38.8 1.0 C1C D:HEM750 3.1 36.7 1.0 C4C D:HEM750 3.1 34.8 1.0 C1B D:HEM750 3.1 35.1 1.0 CHA D:HEM750 3.4 32.9 1.0 CHC D:HEM750 3.4 38.2 1.0 CHD D:HEM750 3.4 35.4 1.0 CB D:CYS420 3.4 30.8 1.0 CHB D:HEM750 3.5 33.6 1.0 NH2 D:ARG770 4.1 46.4 1.0 C2A D:HEM750 4.2 32.5 1.0 C3A D:HEM750 4.2 32.9 1.0 C3D D:HEM750 4.2 33.5 1.0 C2D D:HEM750 4.2 32.9 1.0 CA D:CYS420 4.2 30.8 1.0 C2C D:HEM750 4.3 35.7 1.0 C3C D:HEM750 4.3 35.2 1.0 C2B D:HEM750 4.3 37.5 1.0 C3B D:HEM750 4.3 38.4 1.0 NE1 D:TRP414 4.5 32.7 1.0 CZ D:ARG770 4.5 45.5 1.0 N D:GLY422 4.8 33.4 1.0 NH1 D:ARG770 4.9 41.0 1.0 C D:CYS420 4.9 28.4 1.0

H.Li, J.Jamal, C.Plaza, S.H.Pineda, G.Chreifi, Q.Jing, M.A.Cinelli, R.B.Silverman, T.L.Poulos. Structures of Human Constitutive Nitric Oxide Synthases Acta Crystallogr.,Sect.D V. 70 2667 2014.
ISSN: ISSN 0907-4449
PubMed: 25286850
DOI: 10.1107/S1399004714017064