Chlorine in PDB 6qu7: Crystal Structure of Human Dhodh in Complex with Bay 2402234

All present enzymatic activity of Crystal Structure of Human Dhodh in Complex with Bay 2402234:
1.3.5.2;

The structure of Crystal Structure of Human Dhodh in Complex with Bay 2402234, PDB code: 6qu7 was solved by A.Friberg, S.Gradl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.29 / 1.52
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.659, 90.659, 122.501, 90.00, 90.00, 120.00
R / Rfree (%)	15.2 / 17.3

The structure of Crystal Structure of Human Dhodh in Complex with Bay 2402234 also contains other interesting chemical elements:

Fluorine

(F)

5 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Dhodh in Complex with Bay 2402234 (pdb code 6qu7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Human Dhodh in Complex with Bay 2402234, PDB code: 6qu7:

Chlorine binding site 1 out of 1 in the Crystal Structure of Human Dhodh in Complex with Bay 2402234


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 Human Dhodh in Complex with Bay 2402234 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:27.6 occ:1.00 CL A:JJE403 0.0 27.6 1.0 C23 A:JJE403 1.7 24.7 1.0 C22 A:JJE403 2.7 26.1 1.0 C18 A:JJE403 2.7 22.0 1.0 N17 A:JJE403 3.0 19.4 1.0 SD A:MET43 3.4 24.8 1.0 F4 A:JJE403 3.6 22.2 1.0 CE2 A:TYR38 3.7 27.1 1.0 C1 A:JJE403 3.9 18.6 1.0 C21 A:JJE403 4.0 26.1 1.0 C19 A:JJE403 4.0 23.0 1.0 CD2 A:TYR38 4.1 24.9 1.0 CD A:PRO364 4.1 20.1 1.0 O14 A:JJE403 4.1 18.5 1.0 CD2 A:LEU42 4.3 30.8 1.0 CD1 A:LEU46 4.3 30.7 1.0 O2 A:JJE403 4.4 20.6 1.0 CE A:MET43 4.4 25.1 1.0 C20 A:JJE403 4.5 24.4 1.0 C7 A:JJE403 4.7 21.6 1.0 CZ A:TYR38 4.8 27.3 1.0 CG A:PRO364 4.8 20.3 1.0 CG A:LEU42 4.8 28.5 1.0 C15 A:JJE403 4.9 16.7 1.0 C8 A:JJE403 5.0 19.9 1.0 F5 A:JJE403 5.0 21.5 1.0

S.Christian, C.Merz, L.Evans, S.Gradl, H.Seidel, A.Friberg, A.Eheim, P.Lejeune, K.Brzezinka, K.Zimmermann, S.Ferrara, H.Meyer, R.Lesche, D.Stoeckigt, M.Bauser, A.Haegebarth, D.B.Sykes, D.T.Scadden, J.A.Losman, A.Janzer. The Novel Dihydroorotate Dehydrogenase (Dhodh) Inhibitor Bay 2402234 Triggers Differentiation and Is Effective in the Treatment of Myeloid Malignancies. Leukemia V. 33 2403 2019.
ISSN: ESSN 1476-5551
PubMed: 30940908
DOI: 10.1038/S41375-019-0461-5