Chlorine in PDB 6a16: Crystal Structure of CYP90B1 in Complex with Uniconazole

The structure of Crystal Structure of CYP90B1 in Complex with Uniconazole, PDB code: 6a16 was solved by K.Fujiyama, T.Hino, M.Kanadani, M.Mizutani, S.Nagano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.57 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	102.254, 57.638, 92.279, 90.00, 100.43, 90.00
R / Rfree (%)	16.7 / 20.2

The structure of Crystal Structure of CYP90B1 in Complex with Uniconazole also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of CYP90B1 in Complex with Uniconazole (pdb code 6a16). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of CYP90B1 in Complex with Uniconazole, PDB code: 6a16:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of CYP90B1 in Complex with Uniconazole


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 CYP90B1 in Complex with Uniconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:20.3 occ:1.00 CL1 A:UCZ602 0.0 20.3 1.0 C11 A:UCZ602 1.8 21.9 1.0 C10 A:UCZ602 2.7 13.2 1.0 C12 A:UCZ602 2.7 18.8 1.0 H121 A:UCZ602 2.8 22.5 1.0 H101 A:UCZ602 2.8 15.8 1.0 CG2 A:ILE116 3.6 17.8 1.0 CD1 A:ILE116 3.7 12.0 1.0 CB A:VAL216 3.8 13.8 1.0 CG1 A:VAL216 4.0 14.7 1.0 CE2 A:TYR112 4.0 18.7 1.0 C09 A:UCZ602 4.0 18.9 1.0 C13 A:UCZ602 4.0 16.5 1.0 CD2 A:TYR112 4.1 21.1 1.0 CG1 A:ILE53 4.1 19.9 1.0 CG1 A:ILE116 4.1 18.3 1.0 CD1 A:LEU120 4.3 19.4 1.0 CG2 A:ILE53 4.3 12.9 1.0 CG2 A:VAL216 4.5 9.3 1.0 CB A:ILE116 4.5 22.7 1.0 C08 A:UCZ602 4.5 14.1 1.0 CZ A:TYR112 4.7 21.8 1.0 CB A:ILE53 4.7 12.3 1.0 CD1 A:ILE53 4.7 15.3 1.0 H091 A:UCZ602 4.7 22.7 1.0 H131 A:UCZ602 4.7 19.8 1.0 CG A:TYR112 4.8 17.1 1.0 CG A:LEU120 4.9 23.4 1.0 CA A:VAL216 5.0 13.8 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of CYP90B1 in Complex with Uniconazole


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 CYP90B1 in Complex with Uniconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl605 b:17.9 occ:1.00 O A:HOH861 3.1 22.0 1.0 N A:ASN503 3.2 21.3 1.0 N A:LEU505 3.3 19.6 1.0 NZ A:LYS492 3.4 45.2 1.0 CA A:PHE501 3.4 20.0 1.0 C A:PHE501 3.4 21.7 1.0 N A:PRO502 3.5 16.1 1.0 CD A:PRO502 3.5 18.5 1.0 N A:GLY504 3.6 21.4 1.0 CA A:ASN503 3.8 21.3 1.0 C A:ASN503 3.8 24.9 1.0 CA A:LEU505 3.8 15.9 1.0 CB A:ASN503 3.9 22.3 1.0 CB A:PHE501 4.0 17.4 1.0 CD1 A:PHE501 4.1 20.8 1.0 O A:PHE501 4.1 16.9 1.0 CG A:PRO502 4.2 21.2 1.0 C A:PRO502 4.2 21.2 1.0 C A:GLY504 4.3 26.0 1.0 CA A:PRO502 4.4 18.6 1.0 CA A:GLY504 4.4 20.1 1.0 CG A:PHE501 4.5 18.4 1.0 O A:ASP500 4.5 22.8 1.0 O A:ASN503 4.5 24.1 1.0 CE A:LYS492 4.6 45.2 1.0 N A:PHE501 4.6 18.3 1.0 CG A:ASN503 4.6 34.3 1.0 O A:HOH963 4.7 22.9 1.0 OD1 A:ASN503 4.7 50.3 1.0 CB A:LEU505 4.8 15.4 1.0 N A:LEU506 4.9 15.6 1.0 C A:LEU505 4.9 14.5 1.0 CB A:PRO502 5.0 24.6 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of CYP90B1 in Complex with Uniconazole


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 CYP90B1 in Complex with Uniconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl606 b:28.9 occ:1.00 NH2 A:ARG429 3.1 21.7 1.0 N A:ASP420 3.3 28.7 1.0 CA A:TYR419 3.8 31.3 1.0 CD1 A:TYR419 4.0 18.0 1.0 C A:TYR419 4.1 34.3 1.0 CD A:ARG429 4.1 19.5 1.0 CB A:ASP420 4.2 34.7 1.0 CB A:ARG429 4.2 17.2 1.0 CB A:TYR419 4.3 22.5 1.0 CZ A:ARG429 4.3 19.2 1.0 CA A:ASP420 4.3 28.1 1.0 O A:ASP420 4.5 28.8 1.0 CG A:TYR419 4.6 19.8 1.0 O A:ARG418 4.6 27.4 1.0 NE A:ARG429 4.7 15.2 1.0 CG A:ARG429 4.7 21.4 1.0 C A:ASP420 4.9 31.0 1.0 CE1 A:TYR419 4.9 16.5 1.0

K.Fujiyama, T.Hino, M.Kanadani, B.Watanabe, H.Jae Lee, M.Mizutani, S.Nagano. Structural Insights Into A Key Step of Brassinosteroid Biosynthesis and Its Inhibition. Nat.Plants V. 5 589 2019.
ISSN: ESSN 2055-0278
PubMed: 31182839
DOI: 10.1038/S41477-019-0436-6