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Chlorine 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
Iron (Fe) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was 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:

Chlorine binding site 1 out of 1 in 3hok

Go back to Chlorine Binding Sites List in 3hok
Chlorine binding site 1 out of 1 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 Chlorine with other atoms in the Cl 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
B:Cl301

b:57.5
occ:1.00
 CLBF B:Q80301 0.0 57.5 1.0
CAB B:Q80301 1.8 56.2 1.0
CAC B:Q80301 2.8 55.8 1.0
CAA B:Q80301 2.8 55.8 1.0
CE1 B:PHE47 3.7 32.5 1.0
CD1 B:PHE47 3.7 31.4 1.0
CAD B:Q80301 4.1 54.7 1.0
CAF B:Q80301 4.1 55.0 1.0
CG1 B:VAL50 4.2 26.5 1.0
CG2 B:VAL50 4.4 25.1 1.0
CD2 B:LEU147 4.4 53.8 1.0
CG2 B:VAL42 4.5 43.8 1.0
CAE B:Q80301 4.6 54.8 1.0
CB B:VAL50 4.6 25.9 1.0
O B:HOH250 4.6 45.4 1.0
CZ B:PHE47 4.9 32.4 1.0
CG B:PHE47 4.9 30.8 1.0
O B:HOH254 5.0 57.0 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: Sat Jul 20 20:59:56 2024

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