Chlorine in PDB 5e58: Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole

The structure of Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole, PDB code: 5e58 was solved by M.B.Shah, C.D.Stout, J.R.Halpert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.40
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	98.079, 106.066, 106.198, 64.61, 82.53, 69.93
R / Rfree (%)	21.6 / 28.3

The structure of Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole also contains other interesting chemical elements:

Iron

(Fe)

6 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole (pdb code 5e58). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole, PDB code: 5e58:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in the Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:35.6 occ:1.00 CL A:CPZ502 0.0 35.6 1.0 C9 A:CPZ502 1.7 35.8 1.0 C8 A:CPZ502 2.7 37.0 1.0 C10 A:CPZ502 2.7 33.7 1.0 CD1 A:ILE108 3.7 36.0 1.0 C11 A:CPZ502 4.0 34.8 1.0 C7 A:CPZ502 4.0 35.8 1.0 CE2 A:PHE115 4.0 33.8 1.0 CG A:PHE297 4.1 38.3 1.0 CD2 A:PHE297 4.2 35.8 1.0 CZ A:PHE115 4.3 35.0 1.0 CD1 A:PHE297 4.4 41.8 1.0 CE2 A:PHE297 4.5 36.0 1.0 C6 A:CPZ502 4.5 32.8 1.0 CB A:PHE297 4.5 33.9 1.0 CD1 A:ILE104 4.6 35.1 1.0 CE A:MET209 4.6 31.9 1.0 CE1 A:PHE297 4.6 41.6 1.0 CZ A:PHE297 4.7 33.2 1.0 SD A:MET209 4.9 34.3 1.0

Chlorine binding site 2 out of 12 in the Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:60.2 occ:1.00 CL A:CPZ503 0.0 60.2 1.0 C9 A:CPZ503 1.7 56.5 1.0 C10 A:CPZ503 2.7 55.1 1.0 C8 A:CPZ503 2.7 54.6 1.0 CZ A:ARG98 3.4 31.8 1.0 CG2 A:ILE114 3.4 20.5 1.0 CE1 A:PHE115 3.6 33.0 1.0 NH2 A:ARG98 3.7 29.7 1.0 NH1 A:ARG98 3.7 23.7 1.0 NE A:ARG98 3.7 25.0 1.0 CZ A:PHE115 3.8 35.0 1.0 CB A:ALA367 3.8 34.6 1.0 C11 A:CPZ503 4.0 51.8 1.0 C7 A:CPZ503 4.0 51.6 1.0 CD1 A:PHE115 4.2 30.9 1.0 CD A:ARG98 4.2 26.0 1.0 C6 A:CPZ503 4.5 52.7 1.0 CE2 A:PHE115 4.6 33.8 1.0 O A:ILE114 4.7 29.9 1.0 O1A A:HEM501 4.8 24.1 1.0 CAA A:HEM501 4.8 12.8 1.0 CD A:PRO368 4.9 28.1 1.0 CG A:PHE115 4.9 27.2 1.0 CB A:ILE114 5.0 28.4 1.0 CA A:ALA367 5.0 36.4 1.0

Chlorine binding site 3 out of 12 in the Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:42.5 occ:1.00 CL B:CPZ502 0.0 42.5 1.0 C9 B:CPZ502 1.7 43.4 1.0 C10 B:CPZ502 2.6 41.5 1.0 C8 B:CPZ502 2.7 44.2 1.0 CD1 B:ILE108 3.7 38.1 1.0 CE2 B:PHE115 3.7 41.0 1.0 C11 B:CPZ502 3.9 42.6 1.0 CZ B:PHE115 4.0 43.9 1.0 C7 B:CPZ502 4.0 41.1 1.0 CG B:PHE297 4.4 45.8 1.0 CD2 B:PHE297 4.4 52.8 1.0 CE B:MET209 4.5 49.3 1.0 C6 B:CPZ502 4.5 41.5 1.0 CD1 B:ILE104 4.5 36.5 1.0 CD1 B:PHE297 4.5 52.8 1.0 CE2 B:PHE297 4.6 56.5 1.0 CE1 B:PHE297 4.8 51.7 1.0 CB B:PHE297 4.8 50.6 1.0 CZ B:PHE297 4.8 53.3 1.0 CD2 B:PHE115 4.9 33.8 1.0 CG2 B:ILE104 5.0 35.2 1.0 SD B:MET209 5.0 43.5 1.0

Chlorine binding site 4 out of 12 in the Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:76.2 occ:1.00 CL B:CPZ503 0.0 76.2 1.0 C9 B:CPZ503 1.7 71.0 1.0 C10 B:CPZ503 2.7 69.3 1.0 C8 B:CPZ503 2.7 68.9 1.0 CB B:ALA367 3.1 45.5 1.0 CE1 B:PHE115 3.4 37.0 1.0 CZ B:ARG98 3.6 34.6 1.0 CZ B:PHE115 3.7 43.9 1.0 CG2 B:ILE114 3.8 34.4 1.0 NH1 B:ARG98 3.8 38.6 1.0 NE B:ARG98 3.9 28.0 1.0 NH2 B:ARG98 3.9 29.8 1.0 C11 B:CPZ503 3.9 69.1 1.0 C7 B:CPZ503 4.0 69.6 1.0 CD1 B:PHE115 4.1 43.6 1.0 CD B:ARG98 4.3 32.4 1.0 C6 B:CPZ503 4.4 70.2 1.0 CA B:ALA367 4.5 44.2 1.0 CD B:PRO368 4.6 27.0 1.0 CE2 B:PHE115 4.6 41.0 1.0 CD1 B:ILE101 4.7 28.9 1.0 CG B:PHE115 4.9 41.0 1.0 O B:ILE114 4.9 32.9 1.0

Chlorine binding site 5 out of 12 in the Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl502 b:42.2 occ:1.00 CL C:CPZ502 0.0 42.2 1.0 C9 C:CPZ502 1.7 42.0 1.0 C10 C:CPZ502 2.7 42.0 1.0 C8 C:CPZ502 2.7 41.6 1.0 CD1 C:ILE108 3.9 23.3 1.0 CE2 C:PHE115 3.9 27.8 1.0 C11 C:CPZ502 4.0 41.6 1.0 C7 C:CPZ502 4.0 42.6 1.0 CG C:PHE297 4.2 43.8 1.0 CZ C:PHE115 4.3 38.0 1.0 CD2 C:PHE297 4.3 50.7 1.0 CD1 C:PHE297 4.4 47.5 1.0 CE C:MET209 4.5 41.1 1.0 C6 C:CPZ502 4.5 40.6 1.0 CE2 C:PHE297 4.5 51.6 1.0 CD1 C:ILE104 4.6 34.5 1.0 CE1 C:PHE297 4.6 43.1 1.0 CB C:PHE297 4.7 38.4 1.0 CZ C:PHE297 4.7 49.2 1.0 SD C:MET209 4.9 39.3 1.0

Chlorine binding site 6 out of 12 in the Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl503 b:60.6 occ:1.00 CL C:CPZ503 0.0 60.6 1.0 C9 C:CPZ503 1.7 53.8 1.0 C10 C:CPZ503 2.7 51.5 1.0 C8 C:CPZ503 2.7 53.0 1.0 CB C:ALA367 3.2 34.5 1.0 CE1 C:PHE115 3.5 32.9 1.0 CG2 C:ILE114 3.5 27.0 1.0 CZ C:ARG98 3.5 25.9 1.0 NE C:ARG98 3.6 17.0 1.0 CZ C:PHE115 3.6 38.0 1.0 NH2 C:ARG98 3.7 21.0 1.0 NH1 C:ARG98 3.9 30.8 1.0 C11 C:CPZ503 4.0 49.7 1.0 C7 C:CPZ503 4.0 51.2 1.0 CD C:ARG98 4.1 21.0 1.0 CD1 C:PHE115 4.1 32.2 1.0 O C:ILE114 4.3 25.9 1.0 CE2 C:PHE115 4.4 27.8 1.0 CA C:ALA367 4.4 38.5 1.0 C6 C:CPZ503 4.5 50.1 1.0 CG C:PHE115 4.8 34.6 1.0 CD C:PRO368 4.8 31.2 1.0 CAA C:HEM501 4.9 19.1 1.0 CD2 C:PHE115 4.9 33.5 1.0 O1A C:HEM501 4.9 20.9 1.0 CB C:ILE114 4.9 27.6 1.0 C C:ILE114 4.9 30.3 1.0

Chlorine binding site 7 out of 12 in the Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl502 b:65.8 occ:1.00 CL D:CPZ502 0.0 65.8 1.0 C9 D:CPZ502 1.7 59.5 1.0 C10 D:CPZ502 2.7 57.5 1.0 C8 D:CPZ502 2.7 57.5 1.0 CG2 D:ILE114 3.1 26.7 1.0 CB D:ALA367 3.3 40.9 1.0 CZ D:ARG98 3.4 39.6 1.0 NH2 D:ARG98 3.6 36.4 1.0 NE D:ARG98 3.7 40.1 1.0 NH1 D:ARG98 3.7 35.1 1.0 CE1 D:PHE115 4.0 42.0 1.0 C11 D:CPZ502 4.0 57.7 1.0 C7 D:CPZ502 4.0 57.3 1.0 CZ D:PHE115 4.0 42.9 1.0 CD D:ARG98 4.3 41.7 1.0 CD1 D:PHE115 4.5 38.3 1.0 C6 D:CPZ502 4.5 57.7 1.0 O D:ILE114 4.5 41.0 1.0 CE2 D:PHE115 4.6 39.2 1.0 CB D:ILE114 4.6 36.1 1.0 CAA D:HEM501 4.6 29.4 1.0 CA D:ALA367 4.7 41.8 1.0 O1A D:HEM501 4.9 29.3 1.0 CHA D:HEM501 4.9 30.2 1.0 C D:ILE114 4.9 39.4 1.0

Chlorine binding site 8 out of 12 in the Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl503 b:52.8 occ:1.00 CL D:CPZ503 0.0 52.8 1.0 C9 D:CPZ503 1.7 49.0 1.0 C8 D:CPZ503 2.7 48.1 1.0 C10 D:CPZ503 2.7 47.6 1.0 CE2 D:PHE115 3.9 39.2 1.0 CD1 D:ILE108 4.0 50.4 1.0 C11 D:CPZ503 4.0 44.5 1.0 C7 D:CPZ503 4.0 42.7 1.0 CD1 D:ILE104 4.1 44.8 1.0 CG D:PHE297 4.2 42.3 1.0 CZ D:PHE115 4.2 42.9 1.0 CD2 D:PHE297 4.3 52.4 1.0 CD1 D:PHE297 4.4 41.3 1.0 C6 D:CPZ503 4.5 42.7 1.0 CE2 D:PHE297 4.5 61.6 1.0 CB D:PHE297 4.6 40.9 1.0 CE1 D:PHE297 4.7 45.4 1.0 CZ D:PHE297 4.7 56.6 1.0 CE D:MET209 4.7 45.7 1.0

Chlorine binding site 9 out of 12 in the Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl502 b:42.3 occ:1.00 CL E:CPZ502 0.0 42.3 1.0 C9 E:CPZ502 1.7 47.0 1.0 C10 E:CPZ502 2.7 46.2 1.0 C8 E:CPZ502 2.7 46.6 1.0 CE2 E:PHE115 3.6 45.2 1.0 CD1 E:ILE108 3.7 41.8 1.0 CZ E:PHE115 3.8 50.8 1.0 C11 E:CPZ502 4.0 46.1 1.0 C7 E:CPZ502 4.0 46.8 1.0 CD1 E:ILE104 4.3 44.9 1.0 CD2 E:PHE297 4.4 54.8 1.0 CG E:PHE297 4.4 53.7 1.0 C6 E:CPZ502 4.5 45.4 1.0 CE E:MET209 4.6 55.4 1.0 CD1 E:PHE297 4.6 52.7 1.0 CE2 E:PHE297 4.7 45.6 1.0 CD2 E:PHE115 4.8 39.9 1.0 CB E:PHE297 4.8 36.6 1.0 CE1 E:PHE297 4.9 51.7 1.0 CZ E:PHE297 4.9 50.0 1.0

Chlorine binding site 10 out of 12 in the Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Cytochrome P450 2B35 From Desert Woodrat Neotoma Lepida in Complex with 4-(4-Chlorophenyl)Imidazole within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl503 b:76.2 occ:1.00 CL E:CPZ503 0.0 76.2 1.0 C9 E:CPZ503 1.7 72.7 1.0 C10 E:CPZ503 2.7 72.5 1.0 C8 E:CPZ503 2.7 72.9 1.0 CB E:ALA367 3.2 51.6 1.0 CZ E:ARG98 3.3 40.9 1.0 CG2 E:ILE114 3.3 42.3 1.0 NH2 E:ARG98 3.4 43.2 1.0 NH1 E:ARG98 3.6 41.6 1.0 NE E:ARG98 3.7 39.5 1.0 CE1 E:PHE115 4.0 45.3 1.0 C11 E:CPZ503 4.0 71.5 1.0 C7 E:CPZ503 4.0 71.5 1.0 CZ E:PHE115 4.1 50.8 1.0 O E:ILE114 4.3 43.5 1.0 CD E:ARG98 4.4 38.0 1.0 C6 E:CPZ503 4.5 71.2 1.0 CD1 E:PHE115 4.5 43.5 1.0 CA E:ALA367 4.5 43.0 1.0 O1A E:HEM501 4.6 40.0 1.0 CAA E:HEM501 4.7 35.5 1.0 CB E:ILE114 4.8 44.2 1.0 CE2 E:PHE115 4.8 45.2 1.0 C E:ILE114 4.8 40.1 1.0 CHA E:HEM501 4.9 39.0 1.0

M.B.Shah, J.Liu, L.Huo, Q.Zhang, M.D.Dearing, P.R.Wilderman, G.D.Szklarz, C.D.Stout, J.R.Halpert. Structure-Function Analysis of Mammalian CYP2B Enzymes Using 7-Substituted Coumarin Derivatives As Probes: Utility of Crystal Structures and Molecular Modeling in Understanding Xenobiotic Metabolism. Mol.Pharmacol. V. 89 435 2016.
ISSN: ESSN 1521-0111
PubMed: 26826176
DOI: 10.1124/MOL.115.102111