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

Enzymatic activity of Crystal Structure of Maize Cytokinin Oxidase/Dehydrogenase 4 (Cko/CKX4) in Complex with Inhibitor 2-[(3,5-Dichlorophenyl) 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-Dichlorophenyl) 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-Dichlorophenyl) Carbamoylamino]-4-(Trifluoromethoxy)Benzamide, PDB code: 8ckt 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) 43.27 / 2.00
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 79.25, 79.25, 204.28, 90, 90, 90
R / Rfree (%) 19.7 / 23.4

Other elements in 8ckt:

The structure of Crystal Structure of Maize Cytokinin Oxidase/Dehydrogenase 4 (Cko/CKX4) in Complex with Inhibitor 2-[(3,5-Dichlorophenyl) 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-Dichlorophenyl) Carbamoylamino]-4-(Trifluoromethoxy)Benzamide (pdb code 8ckt). 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-Dichlorophenyl) Carbamoylamino]-4-(Trifluoromethoxy)Benzamide, PDB code: 8ckt:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 8ckt

Go back to Fluorine Binding Sites List in 8ckt
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-Dichlorophenyl) 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-Dichlorophenyl) Carbamoylamino]-4-(Trifluoromethoxy)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:55.7
occ:1.00
 F10 A:V2F602 0.0 55.7 1.0
C9 A:V2F602 1.3 52.0 1.0
F12 A:V2F602 2.1 51.4 1.0
F11 A:V2F602 2.2 50.4 1.0
O8 A:V2F602 2.2 46.9 1.0
C7 A:V2F602 2.8 41.1 1.0
C6 A:V2F602 3.2 40.2 1.0
CD1 A:LEU377 3.3 58.7 1.0
CZ3 A:TRP383 3.9 46.7 1.0
CB A:ALA373 3.9 48.7 1.0
C13 A:V2F602 3.9 36.6 1.0
CG1 A:VAL370 4.2 41.7 1.0
N A:GLU374 4.3 45.7 1.0
C A:ALA373 4.4 51.2 1.0
O A:VAL370 4.4 38.9 1.0
C5 A:V2F602 4.5 39.1 1.0
CA A:GLU374 4.6 44.7 1.0
CE3 A:TRP383 4.7 45.6 1.0
CG A:LEU377 4.7 59.3 1.0
O A:ALA373 4.8 51.7 1.0
CH2 A:TRP383 4.8 47.0 1.0
CA A:ALA373 4.8 47.9 1.0

Fluorine binding site 2 out of 3 in 8ckt

Go back to Fluorine Binding Sites List in 8ckt
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-Dichlorophenyl) 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-Dichlorophenyl) Carbamoylamino]-4-(Trifluoromethoxy)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:50.4
occ:1.00
 F11 A:V2F602 0.0 50.4 1.0
C9 A:V2F602 1.3 52.0 1.0
F12 A:V2F602 2.2 51.4 1.0
F10 A:V2F602 2.2 55.7 1.0
O8 A:V2F602 2.2 46.9 1.0
C7 A:V2F602 3.5 41.1 1.0
CZ3 A:TRP383 3.5 46.7 1.0
CD1 A:LEU377 3.5 58.7 1.0
CH2 A:TRP389 3.9 38.6 1.0
CZ2 A:TRP389 3.9 38.4 1.0
O A:HOH739 3.9 46.0 1.0
CE3 A:TRP383 4.1 45.6 1.0
C13 A:V2F602 4.3 36.6 1.0
C6 A:V2F602 4.4 40.2 1.0
CH2 A:TRP383 4.4 47.0 1.0
CZ A:PHE57 4.5 36.9 1.0
NE2 A:HIS387 5.0 38.6 1.0

Fluorine binding site 3 out of 3 in 8ckt

Go back to Fluorine Binding Sites List in 8ckt
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-Dichlorophenyl) 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-Dichlorophenyl) Carbamoylamino]-4-(Trifluoromethoxy)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:51.4
occ:1.00
 F12 A:V2F602 0.0 51.4 1.0
C9 A:V2F602 1.3 52.0 1.0
F10 A:V2F602 2.1 55.7 1.0
F11 A:V2F602 2.2 50.4 1.0
O8 A:V2F602 2.2 46.9 1.0
C7 A:V2F602 2.7 41.1 1.0
C13 A:V2F602 3.1 36.6 1.0
CG1 A:VAL370 3.6 41.7 1.0
CZ3 A:TRP383 3.6 46.7 1.0
C7M A:FAD601 3.6 37.2 1.0
CH2 A:TRP389 3.8 38.6 1.0
C6 A:V2F602 3.8 40.2 1.0
CH2 A:TRP383 4.0 47.0 1.0
C14 A:V2F602 4.3 37.7 1.0
O17 A:V2F602 4.4 34.6 1.0
CZ2 A:TRP389 4.5 38.4 1.0
CZ3 A:TRP389 4.8 37.4 1.0
CE3 A:TRP383 4.8 45.6 1.0
CZ A:PHE57 4.8 36.9 1.0
C5 A:V2F602 4.9 39.1 1.0
C7 A:FAD601 4.9 32.5 1.0
O A:VAL370 4.9 38.9 1.0
CD1 A:LEU377 4.9 58.7 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 17:13:52 2024

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