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Iron in PDB 3czy: Crystal Structure of Human Heme Oxygenase-1 in Complex with 1-(Adamantan-1-Yl)-2-(1H-Imidazol-1-Yl)Ethanone

Enzymatic activity of Crystal Structure of Human Heme Oxygenase-1 in Complex with 1-(Adamantan-1-Yl)-2-(1H-Imidazol-1-Yl)Ethanone

All present enzymatic activity of Crystal Structure of Human Heme Oxygenase-1 in Complex with 1-(Adamantan-1-Yl)-2-(1H-Imidazol-1-Yl)Ethanone:
1.14.99.3;

Protein crystallography data

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

Resolution Low / High (Å) 50.00 / 1.54
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 52.000, 52.446, 74.488, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 22.6

Iron Binding Sites:

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

Iron binding site 1 out of 2 in 3czy

Go back to Iron Binding Sites List in 3czy
Iron binding site 1 out of 2 in the Crystal Structure of Human Heme Oxygenase-1 in Complex with 1-(Adamantan-1-Yl)-2-(1H-Imidazol-1-Yl)Ethanone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Human Heme Oxygenase-1 in Complex with 1-(Adamantan-1-Yl)-2-(1H-Imidazol-1-Yl)Ethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe300

b:10.8
occ:1.00
FE A:HEM300 0.0 10.8 1.0
NC A:HEM300 2.0 11.4 1.0
NA A:HEM300 2.0 12.6 1.0
ND A:HEM300 2.0 12.2 1.0
NE2 A:HIS25 2.0 13.2 1.0
NB A:HEM300 2.1 14.8 1.0
NAP A:AD8901 2.1 11.6 1.0
CD2 A:HIS25 3.0 11.6 1.0
CAO A:AD8901 3.0 12.1 1.0
CAQ A:AD8901 3.0 12.4 1.0
C1C A:HEM300 3.0 13.1 1.0
CE1 A:HIS25 3.0 14.0 1.0
C4C A:HEM300 3.0 11.8 1.0
C4D A:HEM300 3.1 10.6 1.0
C1A A:HEM300 3.1 13.7 1.0
C4A A:HEM300 3.1 15.5 1.0
C1D A:HEM300 3.1 10.4 1.0
C4B A:HEM300 3.1 15.1 1.0
C1B A:HEM300 3.1 16.0 1.0
CHA A:HEM300 3.4 13.8 1.0
CHC A:HEM300 3.4 14.2 1.0
CHD A:HEM300 3.4 13.1 1.0
CHB A:HEM300 3.4 16.6 1.0
ND1 A:HIS25 4.1 13.8 1.0
N A:AD8901 4.1 12.5 1.0
CG A:HIS25 4.1 13.0 1.0
CAN A:AD8901 4.2 12.0 1.0
C2C A:HEM300 4.2 13.6 1.0
C3C A:HEM300 4.3 13.1 1.0
C3A A:HEM300 4.3 16.4 1.0
C2D A:HEM300 4.3 11.0 1.0
C2A A:HEM300 4.3 16.2 1.0
C3D A:HEM300 4.3 12.4 1.0
C3B A:HEM300 4.3 16.7 1.0
C2B A:HEM300 4.3 16.6 1.0

Iron binding site 2 out of 2 in 3czy

Go back to Iron Binding Sites List in 3czy
Iron binding site 2 out of 2 in the Crystal Structure of Human Heme Oxygenase-1 in Complex with 1-(Adamantan-1-Yl)-2-(1H-Imidazol-1-Yl)Ethanone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Human Heme Oxygenase-1 in Complex with 1-(Adamantan-1-Yl)-2-(1H-Imidazol-1-Yl)Ethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe300

b:10.9
occ:1.00
FE B:HEM300 0.0 10.9 1.0
NE2 B:HIS25 2.0 12.9 1.0
NC B:HEM300 2.0 10.6 1.0
ND B:HEM300 2.0 11.8 1.0
NAP B:AD8901 2.1 10.9 1.0
NA B:HEM300 2.1 12.1 1.0
NB B:HEM300 2.1 14.4 1.0
CE1 B:HIS25 2.9 12.6 1.0
CAQ B:AD8901 3.0 11.6 1.0
C4C B:HEM300 3.0 11.3 1.0
CD2 B:HIS25 3.0 12.0 1.0
CAO B:AD8901 3.0 11.8 1.0
C1D B:HEM300 3.1 9.9 1.0
C4D B:HEM300 3.1 11.5 1.0
C4A B:HEM300 3.1 15.5 1.0
C1C B:HEM300 3.1 13.3 1.0
C1B B:HEM300 3.1 15.7 1.0
C1A B:HEM300 3.1 14.0 1.0
C4B B:HEM300 3.1 15.1 1.0
CHD B:HEM300 3.4 11.4 1.0
CHA B:HEM300 3.4 13.1 1.0
CHB B:HEM300 3.4 16.1 1.0
CHC B:HEM300 3.5 13.9 1.0
ND1 B:HIS25 4.1 13.4 1.0
N B:AD8901 4.1 12.2 1.0
CG B:HIS25 4.1 11.9 1.0
CAN B:AD8901 4.2 11.8 1.0
C3C B:HEM300 4.3 13.3 1.0
C2C B:HEM300 4.3 14.2 1.0
C2D B:HEM300 4.3 11.9 1.0
C3A B:HEM300 4.3 16.3 1.0
C3D B:HEM300 4.3 12.9 1.0
C2A B:HEM300 4.3 16.3 1.0
C2B B:HEM300 4.3 16.8 1.0
C3B B:HEM300 4.3 16.8 1.0

Reference:

M.N.Rahman, J.Z.Vlahakis, W.A.Szarek, K.Nakatsu, Z.Jia. X-Ray Crystal Structure of Human Heme Oxygenase-1 in Complex with 1-(Adamantan-1-Yl)-2-(1H-Imidazol-1-Yl)Ethanone: A Common Binding Mode For Imidazole-Based Heme Oxygenase-1 Inhibitors. J.Med.Chem. V. 51 5943 2008.
ISSN: ISSN 0022-2623
PubMed: 18798608
DOI: 10.1021/JM800505M
Page generated: Sun Aug 4 08:39:20 2024

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