Iron in PDB 1k2u: Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea

All present enzymatic activity of Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea:
1.14.13.39;

The structure of Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea, PDB code: 1k2u 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)	29.55 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.720, 110.660, 164.910, 90.00, 90.00, 90.00
R / Rfree (%)	22.7 / 26.1

The structure of Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Zinc	(Zn)	1 atom

The binding sites of Iron atom in the Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea (pdb code 1k2u). 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-[4-(Trifluoromethyl)Phenyl] Isothiourea, PDB code: 1k2u:
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-[4-(Trifluoromethyl)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-[4-(Trifluoromethyl)Phenyl] Isothiourea within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe750 b:31.7 occ:1.00 FE A:HEM750 0.0 31.7 1.0 ND A:HEM750 2.0 30.1 1.0 NC A:HEM750 2.0 28.7 1.0 NA A:HEM750 2.0 30.2 1.0 NB A:HEM750 2.0 32.1 1.0 SG A:CYS415 2.2 36.2 1.0 C1D A:HEM750 3.0 32.6 1.0 C4C A:HEM750 3.0 28.3 1.0 C4D A:HEM750 3.1 32.3 1.0 C4A A:HEM750 3.1 29.9 1.0 C1B A:HEM750 3.1 30.8 1.0 C1C A:HEM750 3.1 28.9 1.0 C4B A:HEM750 3.1 29.9 1.0 C1A A:HEM750 3.1 31.2 1.0 CB A:CYS415 3.3 29.2 1.0 CHD A:HEM750 3.4 31.4 1.0 CHB A:HEM750 3.4 31.8 1.0 CHC A:HEM750 3.5 30.6 1.0 CHA A:HEM750 3.5 32.0 1.0 S A:TFM1820 3.9 31.8 1.0 CA A:CYS415 4.0 29.3 1.0 C3D A:HEM750 4.3 34.6 1.0 C2D A:HEM750 4.3 32.6 1.0 C3A A:HEM750 4.3 27.2 1.0 C3C A:HEM750 4.3 29.1 1.0 C2B A:HEM750 4.3 32.1 1.0 C2C A:HEM750 4.3 30.5 1.0 C2A A:HEM750 4.3 27.1 1.0 C3B A:HEM750 4.3 31.4 1.0 C2 A:TFM1820 4.3 41.2 1.0 NE1 A:TRP409 4.5 23.5 1.0 C A:TFM1820 4.7 32.8 1.0 C A:CYS415 4.8 28.7 1.0 N A:VAL416 4.8 29.7 1.0 N A:GLY417 4.9 30.8 1.0

Iron binding site 2 out of 2 in the Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)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-[4-(Trifluoromethyl)Phenyl] Isothiourea within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe750 b:26.2 occ:1.00 FE B:HEM750 0.0 26.2 1.0 ND B:HEM750 2.0 21.7 1.0 NA B:HEM750 2.0 25.7 1.0 NB B:HEM750 2.0 26.4 1.0 NC B:HEM750 2.0 23.6 1.0 SG B:CYS415 2.2 30.4 1.0 C4D B:HEM750 3.0 25.8 1.0 C1D B:HEM750 3.0 24.6 1.0 C1A B:HEM750 3.0 27.3 1.0 C4A B:HEM750 3.0 28.2 1.0 C4C B:HEM750 3.1 24.6 1.0 C1C B:HEM750 3.1 22.4 1.0 C1B B:HEM750 3.1 29.4 1.0 C4B B:HEM750 3.1 25.8 1.0 CHA B:HEM750 3.4 23.4 1.0 CHD B:HEM750 3.4 26.8 1.0 CHC B:HEM750 3.5 22.9 1.0 CHB B:HEM750 3.5 31.2 1.0 CB B:CYS415 3.5 25.3 1.0 S B:TFM2820 3.9 34.5 1.0 C2 B:TFM2820 4.1 44.9 1.0 CA B:CYS415 4.2 26.2 1.0 C3D B:HEM750 4.2 27.4 1.0 C2D B:HEM750 4.2 24.5 1.0 C3A B:HEM750 4.3 26.3 1.0 C2A B:HEM750 4.3 29.2 1.0 C3C B:HEM750 4.3 24.5 1.0 C2C B:HEM750 4.3 25.4 1.0 C3B B:HEM750 4.3 25.7 1.0 C2B B:HEM750 4.3 28.4 1.0 NE1 B:TRP409 4.6 15.9 1.0 C B:TFM2820 4.6 35.4 1.0 C3 B:TFM2820 4.8 47.8 1.0 N B:GLY417 4.9 29.8 1.0 C B:CYS415 4.9 31.4 1.0 N B:VAL416 5.0 32.0 1.0 N1 B:TFM2820 5.0 32.9 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.