Chlorine in PDB 9ji6: CYP105A1 R84A Complexed with Diclofenac (Dif)

The structure of CYP105A1 R84A Complexed with Diclofenac (Dif), PDB code: 9ji6 was solved by B.Mikami, T.Takita, T.Sakaki, K.Yasuda, M.Wada, K.Yasukawa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.10 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.452, 53.319, 138.8, 90, 90, 90
R / Rfree (%)	14.2 / 20.6

The structure of CYP105A1 R84A Complexed with Diclofenac (Dif) also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the CYP105A1 R84A Complexed with Diclofenac (Dif) (pdb code 9ji6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the CYP105A1 R84A Complexed with Diclofenac (Dif), PDB code: 9ji6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the CYP105A1 R84A Complexed with Diclofenac (Dif)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of CYP105A1 R84A Complexed with Diclofenac (Dif) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:44.4 occ:0.78 CL2 A:DIF502 0.0 44.4 0.8 C2 A:DIF502 1.7 41.4 0.8 C1 A:DIF502 2.7 39.1 0.8 C3 A:DIF502 2.7 42.2 0.8 N1 A:DIF502 3.0 43.8 0.8 C8 A:DIF502 3.2 46.0 0.8 C9 A:DIF502 3.4 47.7 0.8 CG2 A:ILE243 3.5 29.6 1.0 CA A:ALA244 3.6 17.4 1.0 N A:ALA244 3.7 17.8 1.0 CB A:ALA244 3.9 19.3 1.0 C6 A:DIF502 4.0 34.4 0.8 C4 A:DIF502 4.0 40.6 0.8 C7 A:DIF502 4.0 44.7 0.8 C A:ILE243 4.1 18.9 1.0 O A:ILE243 4.3 21.9 1.0 C10 A:DIF502 4.3 49.1 0.8 CB A:ILE243 4.5 23.0 1.0 C5 A:DIF502 4.5 37.5 0.8 C13 A:DIF502 4.6 43.7 0.8 CG2 A:VAL181 4.7 30.9 1.0 CG2 A:THR248 4.8 23.0 1.0 C12 A:DIF502 4.8 48.0 0.8 CG1 A:ILE396 4.9 25.2 1.0 C11 A:DIF502 4.9 49.1 0.8 CA A:ILE243 4.9 18.8 1.0 CD1 A:ILE396 4.9 34.9 1.0

Chlorine binding site 2 out of 2 in the CYP105A1 R84A Complexed with Diclofenac (Dif)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of CYP105A1 R84A Complexed with Diclofenac (Dif) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:41.0 occ:0.78 CL4 A:DIF502 0.0 41.0 0.8 C4 A:DIF502 1.7 40.6 0.8 C5 A:DIF502 2.7 37.5 0.8 C3 A:DIF502 2.7 42.2 0.8 N1 A:DIF502 3.0 43.8 0.8 O1 A:DIF502 3.2 46.1 0.8 CB A:ALA294 3.3 34.7 1.0 O A:HOH673 3.4 36.3 1.0 CD1 A:ILE96 3.5 20.5 1.0 CA A:ALA294 3.6 32.2 1.0 NH2 A:ARG73 3.7 30.3 1.0 C6 A:DIF502 4.0 34.4 0.8 C2 A:DIF502 4.0 41.4 0.8 C8 A:DIF502 4.1 46.0 0.8 N A:ALA294 4.4 30.8 1.0 C14 A:DIF502 4.5 43.7 0.8 C1 A:DIF502 4.5 39.1 0.8 O A:ILE293 4.5 36.5 1.0 C9 A:DIF502 4.6 47.7 0.8 CD1 A:ILE293 4.7 49.7 1.0 CBA A:HEM501 4.7 18.7 1.0 CG1 A:ILE96 4.7 20.8 1.0 C A:ILE293 4.7 35.9 1.0 C A:ALA294 4.7 31.4 1.0 O A:ALA294 4.9 39.2 1.0

T.Takita, M.Wada, M.Yamagata, S.Kamata, K.Mizutani, Y.Yogo, M.Hamada, K.Yasuda, B.Mikami, T.Sakaki, K.Yasukawa. Structure-Function Analysis of Streptomyces Griseolus CYP105A1 in the Metabolism of Nonsteroidal Anti-Inflammatory Drugs. Biochemistry V. 64 468 2025.
ISSN: ISSN 0006-2960
PubMed: 39752145
DOI: 10.1021/ACS.BIOCHEM.4C00652