Atomistry » Iron » PDB 3hnj-3i8r » 3hok
Atomistry »
  Iron »
    PDB 3hnj-3i8r »
      3hok »

Iron in PDB 3hok: X-Ray Crystal Structure of Human Heme Oxygenase-1 with (2R, 4S)-2-[2-(4-Chlorophenyl)Ethyl]-2-[(1H-Imidazol-1-Yl) Methyl]-4[((5-Trifluoromethylpyridin-2-Yl)Thio)Methyl]-1,3- Dioxolane: A Novel, Inducible Binding Mode

Enzymatic activity of X-Ray Crystal Structure of Human Heme Oxygenase-1 with (2R, 4S)-2-[2-(4-Chlorophenyl)Ethyl]-2-[(1H-Imidazol-1-Yl) Methyl]-4[((5-Trifluoromethylpyridin-2-Yl)Thio)Methyl]-1,3- Dioxolane: A Novel, Inducible Binding Mode

All present enzymatic activity of X-Ray Crystal Structure of Human Heme Oxygenase-1 with (2R, 4S)-2-[2-(4-Chlorophenyl)Ethyl]-2-[(1H-Imidazol-1-Yl) Methyl]-4[((5-Trifluoromethylpyridin-2-Yl)Thio)Methyl]-1,3- Dioxolane: A Novel, Inducible Binding Mode:
1.14.99.3;

Protein crystallography data

The structure of X-Ray Crystal Structure of Human Heme Oxygenase-1 with (2R, 4S)-2-[2-(4-Chlorophenyl)Ethyl]-2-[(1H-Imidazol-1-Yl) Methyl]-4[((5-Trifluoromethylpyridin-2-Yl)Thio)Methyl]-1,3- Dioxolane: A Novel, Inducible Binding Mode, PDB code: 3hok 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) 43.42 / 2.19
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.072, 54.592, 71.884, 90.00, 94.64, 90.00
R / Rfree (%) 22.2 / 28.9

Other elements in 3hok:

The structure of X-Ray Crystal Structure of Human Heme Oxygenase-1 with (2R, 4S)-2-[2-(4-Chlorophenyl)Ethyl]-2-[(1H-Imidazol-1-Yl) Methyl]-4[((5-Trifluoromethylpyridin-2-Yl)Thio)Methyl]-1,3- Dioxolane: A Novel, Inducible Binding Mode also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Chlorine (Cl) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the X-Ray Crystal Structure of Human Heme Oxygenase-1 with (2R, 4S)-2-[2-(4-Chlorophenyl)Ethyl]-2-[(1H-Imidazol-1-Yl) Methyl]-4[((5-Trifluoromethylpyridin-2-Yl)Thio)Methyl]-1,3- Dioxolane: A Novel, Inducible Binding Mode (pdb code 3hok). 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 with (2R, 4S)-2-[2-(4-Chlorophenyl)Ethyl]-2-[(1H-Imidazol-1-Yl) Methyl]-4[((5-Trifluoromethylpyridin-2-Yl)Thio)Methyl]-1,3- Dioxolane: A Novel, Inducible Binding Mode, PDB code: 3hok:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3hok

Go back to Iron Binding Sites List in 3hok
Iron binding site 1 out of 2 in the X-Ray Crystal Structure of Human Heme Oxygenase-1 with (2R, 4S)-2-[2-(4-Chlorophenyl)Ethyl]-2-[(1H-Imidazol-1-Yl) Methyl]-4[((5-Trifluoromethylpyridin-2-Yl)Thio)Methyl]-1,3- Dioxolane: A Novel, Inducible Binding Mode


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 with (2R, 4S)-2-[2-(4-Chlorophenyl)Ethyl]-2-[(1H-Imidazol-1-Yl) Methyl]-4[((5-Trifluoromethylpyridin-2-Yl)Thio)Methyl]-1,3- Dioxolane: A Novel, Inducible Binding Mode within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe300

b:54.5
occ:1.00
 FE A:HEM300 0.0 54.5 1.0
NC A:HEM300 2.0 54.1 1.0
NA A:HEM300 2.1 55.4 1.0
NB A:HEM300 2.1 54.7 1.0
ND A:HEM300 2.1 54.3 1.0
NE2 A:HIS25 2.3 57.3 1.0
C1C A:HEM300 3.0 54.1 1.0
C1A A:HEM300 3.1 55.5 1.0
C4D A:HEM300 3.1 54.5 1.0
C4C A:HEM300 3.1 53.9 1.0
C4B A:HEM300 3.1 55.0 1.0
C4A A:HEM300 3.1 55.7 1.0
C1D A:HEM300 3.1 54.0 1.0
CE1 A:HIS25 3.1 57.0 1.0
C1B A:HEM300 3.1 54.9 1.0
CD2 A:HIS25 3.3 56.9 1.0
CHA A:HEM300 3.4 54.9 1.0
CHC A:HEM300 3.4 54.3 1.0
CHD A:HEM300 3.5 54.1 1.0
CHB A:HEM300 3.5 55.4 1.0
O A:HOH297 4.2 45.8 1.0
C2C A:HEM300 4.2 54.1 1.0
ND1 A:HIS25 4.3 56.9 1.0
C3C A:HEM300 4.3 53.6 1.0
C2A A:HEM300 4.3 56.5 1.0
C3A A:HEM300 4.3 56.4 1.0
C3D A:HEM300 4.3 54.6 1.0
C3B A:HEM300 4.3 55.4 1.0
C2B A:HEM300 4.3 55.3 1.0
C2D A:HEM300 4.3 53.8 1.0
CG A:HIS25 4.4 56.9 1.0
OE2 A:GLU29 4.9 67.9 1.0

Iron binding site 2 out of 2 in 3hok

Go back to Iron Binding Sites List in 3hok
Iron binding site 2 out of 2 in the X-Ray Crystal Structure of Human Heme Oxygenase-1 with (2R, 4S)-2-[2-(4-Chlorophenyl)Ethyl]-2-[(1H-Imidazol-1-Yl) Methyl]-4[((5-Trifluoromethylpyridin-2-Yl)Thio)Methyl]-1,3- Dioxolane: A Novel, Inducible Binding Mode


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 with (2R, 4S)-2-[2-(4-Chlorophenyl)Ethyl]-2-[(1H-Imidazol-1-Yl) Methyl]-4[((5-Trifluoromethylpyridin-2-Yl)Thio)Methyl]-1,3- Dioxolane: A Novel, Inducible Binding Mode within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe300

b:37.0
occ:1.00
 FE B:HEM300 0.0 37.0 1.0
NB B:HEM300 2.0 37.3 1.0
NC B:HEM300 2.0 36.8 1.0
NA B:HEM300 2.1 38.8 1.0
ND B:HEM300 2.1 36.4 1.0
NE2 B:HIS25 2.2 39.3 1.0
CE1 B:HIS25 2.6 39.0 1.0
NAN B:Q80301 2.7 47.4 1.0
CAM B:Q80301 2.8 47.9 1.0
C4C B:HEM300 3.0 35.9 1.0
C1B B:HEM300 3.0 38.2 1.0
C4B B:HEM300 3.1 37.1 1.0
C1C B:HEM300 3.1 36.9 1.0
C4A B:HEM300 3.1 39.2 1.0
C1D B:HEM300 3.1 35.8 1.0
C1A B:HEM300 3.1 38.8 1.0
C4D B:HEM300 3.1 36.5 1.0
CD2 B:HIS25 3.4 39.1 1.0
CHD B:HEM300 3.4 35.4 1.0
CHB B:HEM300 3.4 39.1 1.0
CHC B:HEM300 3.4 37.2 1.0
CHA B:HEM300 3.5 36.8 1.0
ND1 B:HIS25 3.8 39.0 1.0
CAO B:Q80301 4.0 48.1 1.0
CG B:HIS25 4.2 37.7 1.0
CAL B:Q80301 4.2 48.8 1.0
C3C B:HEM300 4.3 36.4 1.0
C2B B:HEM300 4.3 38.1 1.0
C2C B:HEM300 4.3 36.9 1.0
C3B B:HEM300 4.3 37.7 1.0
C3A B:HEM300 4.3 40.2 1.0
C2A B:HEM300 4.3 40.5 1.0
C2D B:HEM300 4.3 35.9 1.0
C3D B:HEM300 4.4 36.0 1.0
NAK B:Q80301 4.8 49.9 1.0

Reference:

M.N.Rahman, J.Z.Vlahakis, D.Vukomanovic, W.A.Szarek, K.Nakatsu, Z.Jia. X-Ray Crystal Structure of Human Heme Oxygenase-1 with (2R,4S)-2-[2-(4-Chlorophenyl)Ethyl]-2-[(1H- Imidazol-1-Yl)Methyl]-4[((5-Trifluoromethylpyridin- 2-Yl)Thio)Methyl]-1,3-Dioxolane: A Novel, Inducible Binding Mode. J.Med.Chem. V. 52 4946 2009.
ISSN: ISSN 0022-2623
PubMed: 19601578
DOI: 10.1021/JM900434F
Page generated: Sun Aug 4 11:42:54 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy