Chlorine in PDB 8k4f: Dhodh in Complex with Compound A0

All present enzymatic activity of Dhodh in Complex with Compound A0:
1.3.5.2;

The structure of Dhodh in Complex with Compound A0, PDB code: 8k4f was solved by L.Jian, Q.Sun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.01 / 2.48
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	91.261, 91.261, 123.005, 90, 90, 120
R / Rfree (%)	15.4 / 20.4

The structure of Dhodh in Complex with Compound A0 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Dhodh in Complex with Compound A0 (pdb code 8k4f). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Dhodh in Complex with Compound A0, PDB code: 8k4f:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Dhodh in Complex with Compound A0


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Dhodh in Complex with Compound A0 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:35.9 occ:1.00 OG A:SER298 3.0 20.0 1.0 NE A:ARG297 3.3 19.9 1.0 NH1 A:ARG297 3.3 20.3 1.0 O A:HOH781 3.6 45.0 1.0 CZ A:ARG297 3.8 20.0 1.0 CB A:SER298 4.1 20.0 1.0 CG A:ARG297 4.3 19.9 1.0 CD A:ARG297 4.4 19.8 1.0 O A:HOH702 5.0 27.9 1.0

Chlorine binding site 2 out of 2 in the Dhodh in Complex with Compound A0


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Dhodh in Complex with Compound A0 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl410 b:33.7 occ:1.00 O A:HOH811 3.0 53.1 1.0 NH2 A:ARG244 3.2 18.0 1.0 CG A:ARG244 4.0 19.7 1.0 CZ A:ARG244 4.2 18.3 1.0 CD A:ARG244 4.3 19.2 1.0 NE A:ARG244 4.6 18.8 1.0 O A:HOH712 4.6 53.6 1.0 O A:HOH663 5.0 26.5 1.0

X.Zhou, K.Gou, J.Xu, L.Jian, Y.Luo, C.Li, X.Guan, J.Qiu, J.Zou, Y.Zhang, X.Zhong, T.Zeng, Y.Zhou, Y.Xiao, X.Yang, W.Chen, P.Gao, C.Liu, Y.Zhou, L.Tao, X.Liu, X.Cen, Q.Chen, Q.Sun, Y.Luo, Y.Zhao. Discovery and Optimization of Novel H Dhodh Inhibitors For the Treatment of Inflammatory Bowel Disease. J.Med.Chem. V. 66 14755 2023.
ISSN: ISSN 0022-2623
PubMed: 37870434
DOI: 10.1021/ACS.JMEDCHEM.3C01365