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

Enzymatic activity of X-Ray Crystal Structure of Human Heme Oxygenase-1 in Complex with 1- (1H-Imidazol-1-Yl)-4,4-Diphenyl-2 Butanone

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

Protein crystallography data

The structure of X-Ray Crystal Structure of Human Heme Oxygenase-1 in Complex with 1- (1H-Imidazol-1-Yl)-4,4-Diphenyl-2 Butanone, PDB code: 3tgm 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) 19.82 / 2.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 54.610, 74.980, 115.280, 90.00, 90.00, 90.00
R / Rfree (%) 22.3 / 26.4

Iron Binding Sites:

The binding sites of Iron atom in the X-Ray Crystal Structure of Human Heme Oxygenase-1 in Complex with 1- (1H-Imidazol-1-Yl)-4,4-Diphenyl-2 Butanone (pdb code 3tgm). 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 1- (1H-Imidazol-1-Yl)-4,4-Diphenyl-2 Butanone, PDB code: 3tgm:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3tgm

Go back to Iron Binding Sites List in 3tgm
Iron binding site 1 out of 2 in the X-Ray Crystal Structure of Human Heme Oxygenase-1 in Complex with 1- (1H-Imidazol-1-Yl)-4,4-Diphenyl-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 1- (1H-Imidazol-1-Yl)-4,4-Diphenyl-2 Butanone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe300

b:65.2
occ:1.00
FE A:HEM300 0.0 65.2 1.0
NC A:HEM300 2.0 65.2 1.0
NB A:HEM300 2.1 65.9 1.0
ND A:HEM300 2.1 65.0 1.0
NE2 A:HIS25 2.1 81.5 1.0
NA A:HEM300 2.1 65.7 1.0
NAQ A:3TG301 2.2 73.1 1.0
CAN A:3TG301 3.0 73.0 1.0
C4C A:HEM300 3.0 65.1 1.0
CE1 A:HIS25 3.0 81.5 1.0
C1C A:HEM300 3.1 65.3 1.0
C1B A:HEM300 3.1 66.2 1.0
C4A A:HEM300 3.1 66.1 1.0
C1D A:HEM300 3.1 64.7 1.0
C4B A:HEM300 3.1 66.0 1.0
C1A A:HEM300 3.1 65.8 1.0
C4D A:HEM300 3.1 65.1 1.0
CD2 A:HIS25 3.1 81.7 1.0
CAH A:3TG301 3.2 73.1 1.0
CHD A:HEM300 3.4 64.9 1.0
CHB A:HEM300 3.4 66.3 1.0
CHC A:HEM300 3.4 65.8 1.0
CHA A:HEM300 3.4 65.5 1.0
N A:3TG301 4.1 73.0 1.0
ND1 A:HIS25 4.2 81.8 1.0
CAM A:3TG301 4.2 73.1 1.0
CG A:HIS25 4.2 82.0 1.0
C3C A:HEM300 4.3 65.2 1.0
C3A A:HEM300 4.3 66.2 1.0
C2A A:HEM300 4.3 66.3 1.0
C2C A:HEM300 4.3 65.3 1.0
C2B A:HEM300 4.3 66.3 1.0
C3B A:HEM300 4.3 66.3 1.0
C2D A:HEM300 4.3 64.6 1.0
C3D A:HEM300 4.3 64.8 1.0

Iron binding site 2 out of 2 in 3tgm

Go back to Iron Binding Sites List in 3tgm
Iron binding site 2 out of 2 in the X-Ray Crystal Structure of Human Heme Oxygenase-1 in Complex with 1- (1H-Imidazol-1-Yl)-4,4-Diphenyl-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 1- (1H-Imidazol-1-Yl)-4,4-Diphenyl-2 Butanone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe300

b:53.3
occ:1.00
FE B:HEM300 0.0 53.3 1.0
NC B:HEM300 2.0 53.2 1.0
ND B:HEM300 2.1 53.0 1.0
NB B:HEM300 2.1 53.8 1.0
NAQ B:3TG301 2.1 55.7 1.0
NA B:HEM300 2.1 53.9 1.0
NE2 B:HIS25 2.4 64.1 1.0
CE1 B:HIS25 3.0 64.0 1.0
C4C B:HEM300 3.0 53.0 1.0
CAN B:3TG301 3.0 55.8 1.0
C1C B:HEM300 3.0 53.5 1.0
C1D B:HEM300 3.1 52.6 1.0
C1B B:HEM300 3.1 54.4 1.0
C4D B:HEM300 3.1 52.9 1.0
C4B B:HEM300 3.1 54.1 1.0
C4A B:HEM300 3.1 54.0 1.0
CAH B:3TG301 3.1 55.8 1.0
C1A B:HEM300 3.1 54.0 1.0
CHD B:HEM300 3.4 52.6 1.0
CHC B:HEM300 3.4 54.0 1.0
CHB B:HEM300 3.4 54.1 1.0
CHA B:HEM300 3.4 53.5 1.0
CD2 B:HIS25 3.5 64.2 1.0
ND1 B:HIS25 4.1 64.3 1.0
N B:3TG301 4.2 55.8 1.0
CAM B:3TG301 4.2 55.8 1.0
C3C B:HEM300 4.2 53.4 1.0
C2C B:HEM300 4.3 53.6 1.0
C2B B:HEM300 4.3 54.6 1.0
C3B B:HEM300 4.3 54.5 1.0
C2D B:HEM300 4.3 52.3 1.0
C3D B:HEM300 4.3 52.5 1.0
C3A B:HEM300 4.3 54.3 1.0
C2A B:HEM300 4.3 54.5 1.0
CG B:HIS25 4.4 64.4 1.0

Reference:

M.N.Rahman, J.Z.Vlahakis, D.Vukomanovic, W.Lee, W.A.Szarek, K.Nakatsu, Z.Jia. A Novel, "Double-Clamp" Binding Mode For Human Heme Oxygenase-1 Inhibition. Plos One V. 7 29514 2012.
ISSN: ESSN 1932-6203
PubMed: 22276118
DOI: 10.1371/JOURNAL.PONE.0029514
Page generated: Sun Dec 13 15:22:06 2020

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