Chlorine in PDB 3a1l: Crystal Structure of 11,11'-Dichlorochromopyrrolic Acid Bound Cytochrome P450 Stap (CYP245A1)

The structure of Crystal Structure of 11,11'-Dichlorochromopyrrolic Acid Bound Cytochrome P450 Stap (CYP245A1), PDB code: 3a1l was solved by M.Makino, H.Sugimoto, Y.Shiro, S.Asamizu, H.Onaka, S.Nagano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.76 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.374, 68.224, 139.119, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 25.2

The structure of Crystal Structure of 11,11'-Dichlorochromopyrrolic Acid Bound Cytochrome P450 Stap (CYP245A1) also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of 11,11'-Dichlorochromopyrrolic Acid Bound Cytochrome P450 Stap (CYP245A1) (pdb code 3a1l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of 11,11'-Dichlorochromopyrrolic Acid Bound Cytochrome P450 Stap (CYP245A1), PDB code: 3a1l:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of 11,11'-Dichlorochromopyrrolic Acid Bound Cytochrome P450 Stap (CYP245A1)


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 11,11'-Dichlorochromopyrrolic Acid Bound Cytochrome P450 Stap (CYP245A1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:28.7 occ:1.00 CL1 A:2CC501 0.0 28.7 1.0 C16 A:2CC501 1.7 31.3 1.0 C15 A:2CC501 2.7 27.7 1.0 C17 A:2CC501 2.7 30.0 1.0 CB A:ALA254 3.1 32.8 1.0 N2 A:2CC501 3.2 28.4 1.0 CA A:ALA254 3.6 31.9 1.0 C4D A:HEM500 3.6 22.8 1.0 ND A:HEM500 3.7 22.2 1.0 C3D A:HEM500 4.0 16.1 1.0 C1D A:HEM500 4.0 20.1 1.0 C14 A:2CC501 4.0 35.4 1.0 C12 A:2CC501 4.0 29.4 1.0 CHA A:HEM500 4.1 18.1 1.0 C2D A:HEM500 4.2 15.2 1.0 NE2 A:HIS250 4.2 22.4 1.0 C18 A:2CC501 4.5 30.6 1.0 C1A A:HEM500 4.5 23.6 1.0 C13 A:2CC501 4.5 26.5 1.0 N A:ALA254 4.5 31.8 1.0 CD2 A:HIS250 4.6 21.7 1.0 FE A:HEM500 4.6 22.5 1.0 NA A:HEM500 4.6 18.2 1.0 CZ A:PHE403 4.6 29.1 1.0 C A:ALA254 4.7 28.4 1.0 CHD A:HEM500 4.7 25.9 1.0 CAD A:HEM500 4.7 23.2 1.0 O A:ALA254 4.8 32.0 1.0 C11 A:2CC501 4.9 26.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of 11,11'-Dichlorochromopyrrolic Acid Bound Cytochrome P450 Stap (CYP245A1)


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 11,11'-Dichlorochromopyrrolic Acid Bound Cytochrome P450 Stap (CYP245A1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:37.6 occ:1.00 CL2 A:2CC501 0.0 37.6 1.0 C1 A:2CC501 1.7 33.1 1.0 C20 A:2CC501 2.7 21.6 1.0 C2 A:2CC501 2.7 34.5 1.0 O A:LEU182 3.0 36.4 1.0 N3 A:2CC501 3.2 24.7 1.0 CD2 A:LEU182 3.6 34.6 1.0 OE1 A:GLN183 3.6 36.8 1.0 C A:LEU182 3.8 36.4 1.0 CA A:GLN183 3.8 36.6 1.0 CH2 A:TRP97 3.8 22.8 1.0 CG A:LEU182 3.9 39.3 1.0 CB A:ALA185 4.0 35.3 1.0 C5 A:2CC501 4.0 20.1 1.0 C3 A:2CC501 4.0 29.0 1.0 N A:SER186 4.1 36.7 1.0 N A:GLN183 4.1 37.7 1.0 C A:GLN183 4.3 39.7 1.0 N A:ALA185 4.4 34.3 1.0 CZ3 A:TRP97 4.4 24.5 1.0 C A:ALA185 4.4 40.4 1.0 CA A:ALA185 4.5 37.3 1.0 CD A:GLN183 4.5 39.4 1.0 C19 A:2CC501 4.5 19.9 1.0 O A:GLN183 4.5 41.8 1.0 C4 A:2CC501 4.5 28.8 1.0 CA A:SER186 4.7 35.8 1.0 CZ2 A:TRP97 4.8 17.2 1.0 CB A:LEU182 4.9 33.3 1.0 CA A:LEU182 4.9 36.2 1.0 C6 A:2CC501 4.9 24.5 1.0 CB A:SER186 4.9 33.2 1.0 CD1 A:LEU182 4.9 37.9 1.0 CB A:GLN183 4.9 31.6 1.0

Y.Wang, H.Chen, M.Makino, Y.Shiro, S.Nagano, S.Asamizu, H.Onaka, S.Shaik. Theoretical and Experimental Studies of the Conversion of Chromopyrrolic Acid to An Antitumor Derivative By Cytochrome P450 Stap: the Catalytic Role of Water Molecules J.Am.Chem.Soc. V. 131 6748 2009.
ISSN: ISSN 0002-7863
PubMed: 19385626
DOI: 10.1021/JA9003365