Atomistry » Chlorine » PDB 3hl8-3hwl » 3hok
Atomistry »
  Chlorine »
    PDB 3hl8-3hwl »
      3hok »

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: Fri Jul 11 06:03:38 2025

Last articles

Na in 3CCE
Na in 3CC7
Na in 3CC4
Na in 3CC9
Na in 3CBC
Na in 3CBT
Na in 3C9F
Na in 3CB8
Na in 3C7O
Na in 3C88
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy