Chlorine 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:

Fluorine (F) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 8cm2

Go back to Chlorine Binding Sites List in 8cm2
Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl601

b:42.6
occ:1.00
 CL22 A:V1X601 0.0 42.6 1.0
C21 A:V1X601 1.7 36.2 1.0
C20 A:V1X601 2.7 34.8 1.0
C23 A:V1X601 2.7 36.2 1.0
N10 A:FAD602 3.5 37.5 1.0
C9A A:FAD602 3.5 37.7 1.0
ND2 A:ASN391 3.6 37.1 1.0
C1' A:FAD602 3.6 39.1 1.0
CE3 A:TRP389 3.6 43.9 1.0
CD1 A:LEU488 3.7 37.5 1.0
C9 A:FAD602 3.8 37.0 1.0
O A:HOH742 3.9 41.6 1.0
C24 A:V1X601 4.0 41.9 1.0
C19 A:V1X601 4.0 39.2 1.0
C10 A:FAD602 4.0 39.1 1.0
C5X A:FAD602 4.1 36.2 1.0
CZ3 A:TRP389 4.2 46.5 1.0
CG A:ASN391 4.4 49.6 1.0
CD2 A:LEU452 4.5 45.5 1.0
OD1 A:ASN391 4.5 40.9 1.0
C26 A:V1X601 4.5 40.4 1.0
C4X A:FAD602 4.6 39.5 1.0
N5 A:FAD602 4.6 38.6 1.0
C8 A:FAD602 4.6 37.5 1.0
N1 A:FAD602 4.6 36.9 1.0
CD2 A:TRP389 4.8 43.5 1.0
C6 A:FAD602 4.8 36.2 1.0
CB A:TRP389 4.9 41.7 1.0
CG1 A:ILE102 4.9 40.8 1.0
O17 A:V1X601 5.0 46.5 1.0

Chlorine binding site 2 out of 2 in 8cm2

Go back to Chlorine Binding Sites List in 8cm2
Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl 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:Cl601

b:46.3
occ:1.00
 CL25 A:V1X601 0.0 46.3 1.0
C24 A:V1X601 1.7 41.9 1.0
C23 A:V1X601 2.7 36.2 1.0
C26 A:V1X601 2.7 40.4 1.0
C27 A:V1X601 3.0 42.3 1.0
CE2 A:TYR487 3.5 35.4 1.0
CD2 A:LEU448 3.5 42.0 1.0
CD2 A:TYR487 3.7 35.6 1.0
C28 A:V1X601 3.8 45.4 1.0
C2 A:FAD602 3.9 37.0 1.0
N3 A:FAD602 3.9 37.4 1.0
CD1 A:LEU448 4.0 44.8 1.0
O2 A:FAD602 4.0 35.7 1.0
C21 A:V1X601 4.0 36.2 1.0
C19 A:V1X601 4.0 39.2 1.0
OD1 A:ASN391 4.1 40.9 1.0
CG A:LEU448 4.4 44.4 1.0
CB A:ILE185 4.4 42.4 1.0
N1 A:FAD602 4.4 36.9 1.0
CG A:ASN391 4.5 49.6 1.0
C4 A:FAD602 4.5 38.8 1.0
C20 A:V1X601 4.5 34.8 1.0
CD1 A:ILE185 4.5 47.6 1.0
O29 A:V1X601 4.6 50.5 1.0
CZ A:TYR487 4.7 39.7 1.0
O A:ILE185 4.7 39.9 1.0
CB A:ASN391 4.9 33.5 1.0
C10 A:FAD602 4.9 39.1 1.0
CG2 A:ILE185 4.9 46.4 1.0
CG A:TYR487 4.9 35.9 1.0
O4 A:FAD602 4.9 41.3 1.0
CG1 A:ILE185 5.0 44.7 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: Tue Jul 30 08:02:50 2024

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