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

Enzymatic activity of Dhodh in Complex with Compound A0

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

Protein crystallography data

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

Other elements in 8k4f:

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

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Dhodh in Complex with Compound A0 (pdb code 8k4f). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Dhodh in Complex with Compound A0, PDB code: 8k4f:

Fluorine binding site 1 out of 1 in 8k4f

Go back to Fluorine Binding Sites List in 8k4f
Fluorine binding site 1 out of 1 in the Dhodh in Complex with Compound A0


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Dhodh in Complex with Compound A0 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F413

b:49.6
occ:1.00
F26 A:FJW413 0.0 49.6 1.0
C25 A:FJW413 1.4 47.5 1.0
C24 A:FJW413 2.4 48.6 1.0
C20 A:FJW413 2.4 45.6 1.0
C19 A:FJW413 2.8 42.7 1.0
N11 A:FJW413 3.0 37.7 1.0
N12 A:FJW413 3.1 39.7 1.0
C21 A:FJW413 3.7 48.3 1.0
C23 A:FJW413 3.7 49.4 1.0
O A:ALA54 3.7 25.0 1.0
NE2 A:GLN46 3.9 59.1 1.0
C10 A:FJW413 4.0 35.9 1.0
CD1 A:LEU45 4.2 71.0 1.0
C22 A:FJW413 4.2 49.6 1.0
C13 A:FJW413 4.2 37.8 1.0
CB A:ALA54 4.2 26.1 1.0
CB A:ALA58 4.2 26.2 1.0
CA A:ALA54 4.3 26.0 1.0
C A:ALA54 4.3 25.4 1.0
N A:ALA58 4.5 26.7 1.0
CA A:ALA58 4.6 26.5 1.0
CD2 A:LEU57 4.7 29.4 0.5
C14 A:FJW413 4.7 36.8 1.0
CB A:LEU45 4.8 65.9 1.0
C05 A:FJW413 4.9 34.6 1.0
N04 A:FJW413 4.9 33.7 1.0
CB A:LEU57 4.9 28.5 0.5

Reference:

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
Page generated: Fri Aug 2 21:05:08 2024

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