Iron in PDB 3k4f: X-Ray Crystal Structure of Human Heme Oxygenase-1 in Complex with 4-Phenyl-1-(1H-1,2,4-Triazol-1-Yl)-2-Butanone

All present enzymatic activity of X-Ray Crystal Structure of Human Heme Oxygenase-1 in Complex with 4-Phenyl-1-(1H-1,2,4-Triazol-1-Yl)-2-Butanone:
1.14.99.3;

The structure of X-Ray Crystal Structure of Human Heme Oxygenase-1 in Complex with 4-Phenyl-1-(1H-1,2,4-Triazol-1-Yl)-2-Butanone, PDB code: 3k4f was solved by M.N.Rahman, Z.Jia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.80 / 2.17
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.205, 52.483, 73.977, 90.00, 90.21, 90.00
R / Rfree (%)	22.2 / 28

The binding sites of Iron atom in the X-Ray Crystal Structure of Human Heme Oxygenase-1 in Complex with 4-Phenyl-1-(1H-1,2,4-Triazol-1-Yl)-2-Butanone (pdb code 3k4f). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the X-Ray Crystal Structure of Human Heme Oxygenase-1 in Complex with 4-Phenyl-1-(1H-1,2,4-Triazol-1-Yl)-2-Butanone, PDB code: 3k4f:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the X-Ray Crystal Structure of Human Heme Oxygenase-1 in Complex with 4-Phenyl-1-(1H-1,2,4-Triazol-1-Yl)-2-Butanone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Crystal Structure of Human Heme Oxygenase-1 in Complex with 4-Phenyl-1-(1H-1,2,4-Triazol-1-Yl)-2-Butanone within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe300 b:16.0 occ:1.00 FE A:HEM300 0.0 16.0 1.0 NC A:HEM300 2.1 16.1 1.0 NB A:HEM300 2.1 16.3 1.0 NA A:HEM300 2.1 16.7 1.0 ND A:HEM300 2.1 16.4 1.0 NE2 A:HIS25 2.2 21.4 1.0 NAN A:Q86301 2.3 16.0 1.0 C4C A:HEM300 3.1 16.2 1.0 C4B A:HEM300 3.1 16.4 1.0 C1D A:HEM300 3.1 16.1 1.0 C1C A:HEM300 3.1 16.0 1.0 C4D A:HEM300 3.1 16.4 1.0 C1A A:HEM300 3.1 17.1 1.0 C1B A:HEM300 3.1 16.8 1.0 C4A A:HEM300 3.1 17.0 1.0 CAO A:Q86301 3.1 16.2 1.0 CD2 A:HIS25 3.1 21.2 1.0 CE1 A:HIS25 3.2 21.8 1.0 CAM A:Q86301 3.3 16.2 1.0 CHD A:HEM300 3.4 16.1 1.0 CHA A:HEM300 3.4 16.8 1.0 CHC A:HEM300 3.4 16.1 1.0 CHB A:HEM300 3.4 16.9 1.0 N A:Q86301 4.3 16.3 1.0 C3C A:HEM300 4.3 16.2 1.0 C2C A:HEM300 4.3 16.1 1.0 C3B A:HEM300 4.3 17.0 1.0 CG A:HIS25 4.3 21.2 1.0 C2B A:HEM300 4.3 17.0 1.0 C2A A:HEM300 4.3 17.7 1.0 C3A A:HEM300 4.3 17.4 1.0 C2D A:HEM300 4.3 16.1 1.0 C3D A:HEM300 4.3 16.3 1.0 ND1 A:HIS25 4.3 21.8 1.0 NAL A:Q86301 4.4 16.3 1.0 CA A:GLY139 5.0 13.2 1.0

Iron binding site 2 out of 2 in the X-Ray Crystal Structure of Human Heme Oxygenase-1 in Complex with 4-Phenyl-1-(1H-1,2,4-Triazol-1-Yl)-2-Butanone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of X-Ray Crystal Structure of Human Heme Oxygenase-1 in Complex with 4-Phenyl-1-(1H-1,2,4-Triazol-1-Yl)-2-Butanone within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe300 b:17.9 occ:1.00 FE B:HEM300 0.0 17.9 1.0 NC B:HEM300 2.0 18.4 1.0 NB B:HEM300 2.1 18.5 1.0 NA B:HEM300 2.1 18.6 1.0 ND B:HEM300 2.1 18.3 1.0 NE2 B:HIS25 2.2 21.9 1.0 NAN B:Q86301 2.3 13.3 1.0 C4C B:HEM300 3.1 18.4 1.0 C1D B:HEM300 3.1 18.1 1.0 C1C B:HEM300 3.1 18.4 1.0 C4B B:HEM300 3.1 18.6 1.0 C1B B:HEM300 3.1 18.7 1.0 C4A B:HEM300 3.1 19.0 1.0 C1A B:HEM300 3.1 19.0 1.0 C4D B:HEM300 3.1 18.2 1.0 CD2 B:HIS25 3.2 21.7 1.0 CAO B:Q86301 3.2 13.3 1.0 CE1 B:HIS25 3.2 22.1 1.0 CAM B:Q86301 3.2 13.5 1.0 CHD B:HEM300 3.4 18.2 1.0 CHB B:HEM300 3.4 18.9 1.0 CHA B:HEM300 3.4 18.7 1.0 CHC B:HEM300 3.4 18.5 1.0 C3C B:HEM300 4.3 18.6 1.0 C2C B:HEM300 4.3 18.4 1.0 N B:Q86301 4.3 13.4 1.0 CG B:HIS25 4.3 21.5 1.0 ND1 B:HIS25 4.3 22.0 1.0 C3B B:HEM300 4.3 18.9 1.0 C2B B:HEM300 4.3 19.0 1.0 C3A B:HEM300 4.3 19.5 1.0 C2A B:HEM300 4.3 19.8 1.0 C2D B:HEM300 4.3 18.0 1.0 C3D B:HEM300 4.3 18.2 1.0 NAL B:Q86301 4.4 13.5 1.0

G.Roman, M.N.Rahman, D.Vukomanovic, Z.Jia, K.Nakatsu, W.A.Szarek. Heme Oxygenase Inhibition By 2-Oxy-Substituted 1-Azolyl-4-Phenylbutanes: Effect of Variation of the Azole Moiety. X-Ray Crystal Structure of Human Heme Oxygenase-1 in Complex with 4-Phenyl-1-(1H-1,2,4-Triazol-1-Yl)-2-Butanone. Chem.Biol.Drug Des. V. 75 68 2010.
ISSN: ISSN 1747-0277
PubMed: 19954435
DOI: 10.1111/J.1747-0285.2009.00909.X