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Chlorine in PDB 6yaq: Crystal Sttructure of ZMCKO8 in Complex with Inhibitor 1-(3-Chloro-5- Trifluoromethoxy-Phenyl)-3-[2-(2-Hydroxy-Ethyl)-Phenyl]-Urea

Enzymatic activity of Crystal Sttructure of ZMCKO8 in Complex with Inhibitor 1-(3-Chloro-5- Trifluoromethoxy-Phenyl)-3-[2-(2-Hydroxy-Ethyl)-Phenyl]-Urea

All present enzymatic activity of Crystal Sttructure of ZMCKO8 in Complex with Inhibitor 1-(3-Chloro-5- Trifluoromethoxy-Phenyl)-3-[2-(2-Hydroxy-Ethyl)-Phenyl]-Urea:
1.5.99.12;

Protein crystallography data

The structure of Crystal Sttructure of ZMCKO8 in Complex with Inhibitor 1-(3-Chloro-5- Trifluoromethoxy-Phenyl)-3-[2-(2-Hydroxy-Ethyl)-Phenyl]-Urea, PDB code: 6yaq was solved by D.Kopecny, P.Briozzo, S.Morera, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.00 / 1.95
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 101.518, 101.518, 128.171, 90.00, 90.00, 120.00
R / Rfree (%) 18.2 / 21

Other elements in 6yaq:

The structure of Crystal Sttructure of ZMCKO8 in Complex with Inhibitor 1-(3-Chloro-5- Trifluoromethoxy-Phenyl)-3-[2-(2-Hydroxy-Ethyl)-Phenyl]-Urea also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Sttructure of ZMCKO8 in Complex with Inhibitor 1-(3-Chloro-5- Trifluoromethoxy-Phenyl)-3-[2-(2-Hydroxy-Ethyl)-Phenyl]-Urea (pdb code 6yaq). 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 Sttructure of ZMCKO8 in Complex with Inhibitor 1-(3-Chloro-5- Trifluoromethoxy-Phenyl)-3-[2-(2-Hydroxy-Ethyl)-Phenyl]-Urea, PDB code: 6yaq:

Chlorine binding site 1 out of 1 in 6yaq

Go back to Chlorine Binding Sites List in 6yaq
Chlorine binding site 1 out of 1 in the Crystal Sttructure of ZMCKO8 in Complex with Inhibitor 1-(3-Chloro-5- Trifluoromethoxy-Phenyl)-3-[2-(2-Hydroxy-Ethyl)-Phenyl]-Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Sttructure of ZMCKO8 in Complex with Inhibitor 1-(3-Chloro-5- Trifluoromethoxy-Phenyl)-3-[2-(2-Hydroxy-Ethyl)-Phenyl]-Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:53.5
occ:1.00
 CL A:OHZ601 0.0 53.5 1.0
C3 A:OHZ601 1.7 45.6 1.0
C4 A:OHZ601 2.7 44.3 1.0
C2 A:OHZ601 2.7 40.9 1.0
O A:HOH996 3.2 42.7 1.0
OE2 A:GLU372 3.3 85.1 1.0
O A:HOH960 3.4 33.4 1.0
O A:HOH1037 3.6 56.7 1.0
O A:HOH1032 3.8 65.8 1.0
CD A:GLU372 3.9 79.8 1.0
CG2 A:VAL369 3.9 25.1 1.0
C5 A:OHZ601 4.0 46.4 1.0
C1 A:OHZ601 4.0 38.7 1.0
O A:HOH992 4.0 35.1 1.0
CD1 A:ILE418 4.2 37.5 1.0
CG A:GLU372 4.3 43.8 1.0
C7 A:OHZ601 4.5 42.4 1.0
NH1 A:ARG251 4.6 45.3 1.0
OE1 A:GLU372 4.6 84.8 1.0
O A:HOH1008 5.0 53.3 1.0
CB A:VAL369 5.0 25.3 1.0

Reference:

J.Nisler, D.Kopecny, Z.Pekna, R.Koncitikova, R.Koprna, N.Murvanidze, S.P.O.Werbrouck, L.Havlicek, N.De Diego, M.Kopecna, Z.Wimmer, P.Briozzo, S.Morera, D.Zalabak, L.Spichal, M.Strnad. Diphenylurea-Derived Cytokinin Oxidase/Dehydrogenase Inhibitors For Biotechnology and Agriculture. J.Exp.Bot. 2020.
ISSN: ESSN 1460-2431
PubMed: 32945834
DOI: 10.1093/JXB/ERAA437
Page generated: Mon Jul 29 17:37:10 2024

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