Chlorine in PDB 9kw2: Crystal Structure of CYP105A1 R84A and Ketoconazole Complex

The structure of Crystal Structure of CYP105A1 R84A and Ketoconazole Complex, PDB code: 9kw2 was solved by Y.Hirano, S.Yoneda, K.Yasuda, M.Takimoto-Kamimura, T.Sakaki, T.Tamada, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.68 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.727, 53.866, 142.01, 90, 90, 90
R / Rfree (%)	19.5 / 23.5

The structure of Crystal Structure of CYP105A1 R84A and Ketoconazole Complex also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of CYP105A1 R84A and Ketoconazole Complex (pdb code 9kw2). 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 CYP105A1 R84A and Ketoconazole Complex, PDB code: 9kw2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of CYP105A1 R84A and Ketoconazole Complex


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 CYP105A1 R84A and Ketoconazole Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:37.7 occ:1.00 CL1 A:KTN502 0.0 37.7 1.0 C11 A:KTN502 1.8 38.2 1.0 C10 A:KTN502 2.7 40.5 1.0 C12 A:KTN502 2.8 34.4 1.0 C26 A:KTN502 3.4 35.8 1.0 CG1 A:ILE293 3.7 30.0 1.0 O A:ILE293 3.7 29.0 1.0 C9 A:KTN502 4.0 28.5 1.0 C13 A:KTN502 4.1 24.8 1.0 CD1 A:PHE85 4.1 42.3 1.0 CE1 A:PHE85 4.2 42.3 1.0 C22 A:KTN502 4.3 40.0 1.0 CD1 A:ILE293 4.3 29.5 1.0 C25 A:KTN502 4.3 40.8 1.0 N4 A:KTN502 4.5 34.6 1.0 C8 A:KTN502 4.6 25.3 1.0 C A:ILE293 4.7 36.6 1.0 CG2 A:VAL88 4.9 52.1 1.0 CB A:ILE293 4.9 27.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of CYP105A1 R84A and Ketoconazole Complex


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 CYP105A1 R84A and Ketoconazole Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:43.1 occ:1.00 CL2 A:KTN502 0.0 43.1 1.0 C9 A:KTN502 1.8 28.5 1.0 C10 A:KTN502 2.7 40.5 1.0 C8 A:KTN502 2.9 25.3 1.0 O2 A:KTN502 3.0 27.8 1.0 CD1 A:ILE96 3.2 28.0 1.0 C5 A:KTN502 3.2 24.3 1.0 NH2 A:ARG73 3.4 40.9 1.0 O A:HOH649 3.5 35.8 1.0 C4 A:KTN502 3.6 25.6 1.0 CG1 A:ILE96 3.8 23.3 1.0 CB A:ALA294 3.8 19.5 1.0 C11 A:KTN502 4.0 38.2 1.0 C13 A:KTN502 4.1 24.8 1.0 CA A:ALA294 4.2 22.9 1.0 C7 A:KTN502 4.2 28.9 1.0 CZ A:ARG73 4.5 41.6 1.0 C12 A:KTN502 4.6 34.4 1.0 O1 A:KTN502 4.6 20.7 1.0 N1 A:KTN502 4.6 23.0 1.0 CG2 A:ILE96 4.7 18.2 1.0 O A:ALA294 4.7 24.7 1.0 NE A:ARG73 4.7 37.1 1.0 CBA A:HEM501 4.8 22.6 1.0 C1 A:KTN502 4.9 19.2 1.0 C6 A:KTN502 4.9 26.9 1.0 O2A A:HEM501 4.9 18.2 1.0 CB A:ILE96 4.9 18.2 1.0 C A:ALA294 4.9 23.3 1.0

Y.Hirano, S.Yoneda, K.Yasuda, N.Kurita, F.Kawagoe, B.Mikami, T.Takita, K.Yasukawa, S.Ikushiro, M.Takimoto-Kamimura, A.Kittaka, T.Sakaki, T.Tamada. Cooperative Inhibition in Cytochrome P450 Between A Substrate and An Apparent Non-Competitive Inhibitor. J.Biol.Chem. 08513 2025.
ISSN: ESSN 1083-351X
PubMed: 40246023
DOI: 10.1016/J.JBC.2025.108513