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Fluorine in PDB 8cm2: Crystal Structure of Maize Cytokinin Oxidase/Dehydrogenase 4 (Cko/CKX4) in Complex with Inhibitor 2-[[3,5-Dichloro-2-(2- Hydroxyethyl)Phenyl]Carbamoylamino]-4-(Trifluoromethoxy)Benzamide

Enzymatic activity of Crystal Structure of Maize Cytokinin Oxidase/Dehydrogenase 4 (Cko/CKX4) in Complex with Inhibitor 2-[[3,5-Dichloro-2-(2- Hydroxyethyl)Phenyl]Carbamoylamino]-4-(Trifluoromethoxy)Benzamide

All present enzymatic activity of Crystal Structure of Maize Cytokinin Oxidase/Dehydrogenase 4 (Cko/CKX4) in Complex with Inhibitor 2-[[3,5-Dichloro-2-(2- Hydroxyethyl)Phenyl]Carbamoylamino]-4-(Trifluoromethoxy)Benzamide:
1.5.99.12;

Protein crystallography data

The structure of Crystal Structure of Maize Cytokinin Oxidase/Dehydrogenase 4 (Cko/CKX4) in Complex with Inhibitor 2-[[3,5-Dichloro-2-(2- Hydroxyethyl)Phenyl]Carbamoylamino]-4-(Trifluoromethoxy)Benzamide, PDB code: 8cm2 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) 49.21 / 2.05
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 79.53, 79.53, 203.31, 90, 90, 90
R / Rfree (%) 20.6 / 23.9

Other elements in 8cm2:

The structure of Crystal Structure of Maize Cytokinin Oxidase/Dehydrogenase 4 (Cko/CKX4) in Complex with Inhibitor 2-[[3,5-Dichloro-2-(2- Hydroxyethyl)Phenyl]Carbamoylamino]-4-(Trifluoromethoxy)Benzamide also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Maize Cytokinin Oxidase/Dehydrogenase 4 (Cko/CKX4) in Complex with Inhibitor 2-[[3,5-Dichloro-2-(2- Hydroxyethyl)Phenyl]Carbamoylamino]-4-(Trifluoromethoxy)Benzamide (pdb code 8cm2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Maize Cytokinin Oxidase/Dehydrogenase 4 (Cko/CKX4) in Complex with Inhibitor 2-[[3,5-Dichloro-2-(2- Hydroxyethyl)Phenyl]Carbamoylamino]-4-(Trifluoromethoxy)Benzamide, PDB code: 8cm2:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 8cm2

Go back to Fluorine Binding Sites List in 8cm2
Fluorine binding site 1 out of 3 in the Crystal Structure of Maize Cytokinin Oxidase/Dehydrogenase 4 (Cko/CKX4) in Complex with Inhibitor 2-[[3,5-Dichloro-2-(2- Hydroxyethyl)Phenyl]Carbamoylamino]-4-(Trifluoromethoxy)Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Maize Cytokinin Oxidase/Dehydrogenase 4 (Cko/CKX4) in Complex with Inhibitor 2-[[3,5-Dichloro-2-(2- Hydroxyethyl)Phenyl]Carbamoylamino]-4-(Trifluoromethoxy)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:56.0
occ:1.00
 F10 A:V1X601 0.0 56.0 1.0
C9 A:V1X601 1.3 57.6 1.0
F11 A:V1X601 2.1 59.4 1.0
F12 A:V1X601 2.2 63.1 1.0
O8 A:V1X601 2.2 52.5 1.0
C7 A:V1X601 2.9 44.9 1.0
C13 A:V1X601 3.2 41.5 1.0
C7M A:FAD602 3.5 40.0 1.0
CG1 A:VAL370 3.7 47.8 1.0
CZ3 A:TRP383 3.7 56.9 1.0
CH2 A:TRP389 3.8 47.9 1.0
C6 A:V1X601 3.9 45.3 1.0
CH2 A:TRP383 4.1 57.4 1.0
C14 A:V1X601 4.5 42.9 1.0
O17 A:V1X601 4.6 46.5 1.0
CZ2 A:TRP389 4.6 47.4 1.0
C7 A:FAD602 4.7 37.0 1.0
O A:VAL370 4.7 47.6 1.0
CZ3 A:TRP389 4.7 46.5 1.0
CE3 A:TRP383 4.8 55.8 1.0
CZ A:PHE57 4.8 44.1 1.0
C6 A:FAD602 4.9 36.2 1.0

Fluorine binding site 2 out of 3 in 8cm2

Go back to Fluorine Binding Sites List in 8cm2
Fluorine binding site 2 out of 3 in the Crystal Structure of Maize Cytokinin Oxidase/Dehydrogenase 4 (Cko/CKX4) in Complex with Inhibitor 2-[[3,5-Dichloro-2-(2- Hydroxyethyl)Phenyl]Carbamoylamino]-4-(Trifluoromethoxy)Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Maize Cytokinin Oxidase/Dehydrogenase 4 (Cko/CKX4) in Complex with Inhibitor 2-[[3,5-Dichloro-2-(2- Hydroxyethyl)Phenyl]Carbamoylamino]-4-(Trifluoromethoxy)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:59.4
occ:1.00
 F11 A:V1X601 0.0 59.4 1.0
C9 A:V1X601 1.3 57.6 1.0
F10 A:V1X601 2.1 56.0 1.0
F12 A:V1X601 2.1 63.1 1.0
O8 A:V1X601 2.2 52.5 1.0
C7 A:V1X601 3.5 44.9 1.0
CZ3 A:TRP383 3.6 56.9 1.0
CD1 A:LEU377 3.6 69.7 1.0
CH2 A:TRP389 3.7 47.9 1.0
CZ2 A:TRP389 3.8 47.4 1.0
O A:HOH845 3.8 71.7 1.0
CE3 A:TRP383 4.2 55.8 1.0
C13 A:V1X601 4.3 41.5 1.0
CZ A:PHE57 4.3 44.1 1.0
C6 A:V1X601 4.4 45.3 1.0
CH2 A:TRP383 4.5 57.4 1.0
C7M A:FAD602 4.9 40.0 1.0
CZ3 A:TRP389 5.0 46.5 1.0
NE2 A:HIS387 5.0 47.6 1.0

Fluorine binding site 3 out of 3 in 8cm2

Go back to Fluorine Binding Sites List in 8cm2
Fluorine binding site 3 out of 3 in the Crystal Structure of Maize Cytokinin Oxidase/Dehydrogenase 4 (Cko/CKX4) in Complex with Inhibitor 2-[[3,5-Dichloro-2-(2- Hydroxyethyl)Phenyl]Carbamoylamino]-4-(Trifluoromethoxy)Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Maize Cytokinin Oxidase/Dehydrogenase 4 (Cko/CKX4) in Complex with Inhibitor 2-[[3,5-Dichloro-2-(2- Hydroxyethyl)Phenyl]Carbamoylamino]-4-(Trifluoromethoxy)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:63.1
occ:1.00
 F12 A:V1X601 0.0 63.1 1.0
C9 A:V1X601 1.3 57.6 1.0
F11 A:V1X601 2.1 59.4 1.0
O8 A:V1X601 2.2 52.5 1.0
F10 A:V1X601 2.2 56.0 1.0
C7 A:V1X601 2.8 44.9 1.0
C6 A:V1X601 3.1 45.3 1.0
CD1 A:LEU377 3.5 69.7 1.0
C13 A:V1X601 3.9 41.5 1.0
CB A:ALA373 4.1 58.0 1.0
CZ3 A:TRP383 4.1 56.9 1.0
CG1 A:VAL370 4.2 47.8 1.0
N A:GLU374 4.3 54.5 1.0
O A:VAL370 4.3 47.6 1.0
C A:ALA373 4.4 60.5 1.0
C5 A:V1X601 4.4 44.3 1.0
CA A:GLU374 4.6 53.5 1.0
O A:HOH845 4.6 71.7 1.0
O A:ALA373 4.8 61.3 1.0
CG A:LEU377 4.8 70.0 1.0
CE3 A:TRP383 4.8 55.8 1.0
CA A:ALA373 4.9 57.3 1.0
CB A:GLU374 5.0 53.1 1.0

Reference:

J.Nisler, R.Koncitikova, P.Klimes, A.Kadlecova, N.Murvanidze, D.Kopecny, S.P.O.Werbrouck, N.De Diego, L.Havlicek, P.Briozzo, S.Morera, D.Zalabak, L.Spichal. Cytokinin Oxidase/Dehydrogenase Inhibitors: Progress Toward A Practice To Be Published.
Page generated: Fri Aug 2 17:13:58 2024

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