Iron in PDB 1k2t: Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea

All present enzymatic activity of Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea:
1.14.13.39;

The structure of Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea, PDB code: 1k2t was solved by H.Li, P.Martasek, B.S.S.Masters, T.L.Poulos, C.S.Raman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.70 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.000, 111.240, 165.000, 90.00, 90.00, 90.00
R / Rfree (%)	22.4 / 26.5

The structure of Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Iron atom in the Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (pdb code 1k2t). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea, PDB code: 1k2t:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe750 b:30.6 occ:1.00 FE A:HEM750 0.0 30.6 1.0 ND A:HEM750 2.0 29.1 1.0 NB A:HEM750 2.0 31.7 1.0 NC A:HEM750 2.0 31.6 1.0 NA A:HEM750 2.0 31.8 1.0 SG A:CYS415 2.2 32.4 1.0 C4D A:HEM750 3.0 31.6 1.0 C1B A:HEM750 3.1 30.8 1.0 C1D A:HEM750 3.1 29.1 1.0 C4B A:HEM750 3.1 33.6 1.0 C1C A:HEM750 3.1 31.7 1.0 C4A A:HEM750 3.1 28.4 1.0 C4C A:HEM750 3.1 29.3 1.0 C1A A:HEM750 3.1 29.5 1.0 CB A:CYS415 3.3 26.7 1.0 CHB A:HEM750 3.4 30.7 1.0 CHC A:HEM750 3.4 37.0 1.0 CHD A:HEM750 3.4 25.8 1.0 CHA A:HEM750 3.5 29.6 1.0 CA A:CYS415 4.0 27.7 1.0 S A:PTU1810 4.1 27.4 1.0 C6 A:PTU1810 4.2 24.6 1.0 C3D A:HEM750 4.2 30.0 1.0 C2B A:HEM750 4.3 34.0 1.0 C2D A:HEM750 4.3 30.9 1.0 C3B A:HEM750 4.3 34.9 1.0 C3A A:HEM750 4.3 27.6 1.0 C3C A:HEM750 4.3 31.5 1.0 C2C A:HEM750 4.3 33.9 1.0 C2A A:HEM750 4.3 27.1 1.0 NE1 A:TRP409 4.5 24.4 1.0 C A:PTU1810 4.7 28.1 1.0 C A:CYS415 4.7 28.0 1.0 N A:VAL416 4.8 27.6 1.0 N A:GLY417 4.9 27.3 1.0 C5 A:PTU1810 4.9 25.1 1.0

Iron binding site 2 out of 2 in the Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe750 b:26.9 occ:1.00 FE B:HEM750 0.0 26.9 1.0 NB B:HEM750 2.0 27.6 1.0 NC B:HEM750 2.0 23.9 1.0 NA B:HEM750 2.0 22.3 1.0 ND B:HEM750 2.0 21.3 1.0 SG B:CYS415 2.2 28.0 1.0 C1B B:HEM750 3.0 29.2 1.0 C4C B:HEM750 3.0 25.2 1.0 C1A B:HEM750 3.1 24.9 1.0 C1D B:HEM750 3.1 22.6 1.0 C4B B:HEM750 3.1 29.5 1.0 C1C B:HEM750 3.1 27.1 1.0 C4D B:HEM750 3.1 24.0 1.0 C4A B:HEM750 3.1 23.4 1.0 CHD B:HEM750 3.4 23.2 1.0 CHB B:HEM750 3.4 29.6 1.0 CB B:CYS415 3.5 19.7 1.0 CHC B:HEM750 3.5 26.2 1.0 CHA B:HEM750 3.5 21.3 1.0 S B:PTU2810 4.0 27.8 1.0 C6 B:PTU2810 4.1 27.1 1.0 CA B:CYS415 4.1 22.6 1.0 C2A B:HEM750 4.3 27.4 1.0 C3C B:HEM750 4.3 29.9 1.0 C2B B:HEM750 4.3 29.1 1.0 C2C B:HEM750 4.3 26.4 1.0 C2D B:HEM750 4.3 21.8 1.0 C3A B:HEM750 4.3 23.7 1.0 C3D B:HEM750 4.3 24.5 1.0 C3B B:HEM750 4.3 29.2 1.0 NE1 B:TRP409 4.5 23.4 1.0 C B:PTU2810 4.6 28.1 1.0 C5 B:PTU2810 4.9 29.4 1.0 C B:CYS415 4.9 27.5 1.0 N B:GLY417 4.9 29.9 1.0 N B:VAL416 5.0 29.9 1.0

H.Li, P.Martasek, B.S.S.Masters, T.L.Poulos, C.S.Raman. Structure of Rat Brain Nnos Heme Domain To Be Published.