Chlorine in PDB 8cj9: Crystal Structure of Maize Cko/CKX8 in Complex with Urea-Derived Inhibitor 2-[(3,5-Dichlorophenyl)Carbamoylamino]Benzamide

Enzymatic activity of Crystal Structure of Maize Cko/CKX8 in Complex with Urea-Derived Inhibitor 2-[(3,5-Dichlorophenyl)Carbamoylamino]Benzamide

All present enzymatic activity of Crystal Structure of Maize Cko/CKX8 in Complex with Urea-Derived Inhibitor 2-[(3,5-Dichlorophenyl)Carbamoylamino]Benzamide:
1.5.99.12;

Protein crystallography data

The structure of Crystal Structure of Maize Cko/CKX8 in Complex with Urea-Derived Inhibitor 2-[(3,5-Dichlorophenyl)Carbamoylamino]Benzamide, PDB code: 8cj9 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) 28.21 / 1.93
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 45.78, 50.69, 110.44, 92.43, 90.09, 108.77
R / Rfree (%) 18.8 / 22.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Maize Cko/CKX8 in Complex with Urea-Derived Inhibitor 2-[(3,5-Dichlorophenyl)Carbamoylamino]Benzamide (pdb code 8cj9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Maize Cko/CKX8 in Complex with Urea-Derived Inhibitor 2-[(3,5-Dichlorophenyl)Carbamoylamino]Benzamide, PDB code: 8cj9:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 8cj9

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Chlorine binding site 1 out of 4 in the Crystal Structure of Maize Cko/CKX8 in Complex with Urea-Derived Inhibitor 2-[(3,5-Dichlorophenyl)Carbamoylamino]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 Cko/CKX8 in Complex with Urea-Derived Inhibitor 2-[(3,5-Dichlorophenyl)Carbamoylamino]Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:33.8
occ:1.00
 CLAD A:UZX602 0.0 33.8 1.0
CAQ A:UZX602 1.7 29.9 1.0
CAJ A:UZX602 2.7 27.7 1.0
CAK A:UZX602 2.7 28.0 1.0
CD1 A:ILE182 3.3 22.9 1.0
CG1 A:ILE182 3.3 24.3 1.0
O A:HOH741 3.5 35.2 1.0
OG A:SER451 3.7 34.3 1.0
OH A:TYR422 3.8 28.1 1.0
N3 A:FAD601 3.9 24.6 1.0
CAR A:UZX602 4.0 28.5 1.0
CAS A:UZX602 4.0 27.5 1.0
O A:HOH861 4.1 36.7 1.0
C4 A:FAD601 4.3 24.7 1.0
CE2 A:TYR486 4.3 27.6 1.0
C2 A:FAD601 4.4 25.2 1.0
O4 A:FAD601 4.5 24.6 1.0
CD2 A:TYR486 4.5 26.1 1.0
CAL A:UZX602 4.5 27.2 1.0
OD1 A:ASN390 4.5 28.2 1.0
O A:ILE182 4.6 27.3 1.0
O2 A:FAD601 4.7 22.7 1.0
CZ A:TYR422 4.7 33.6 1.0
CB A:ILE182 4.8 23.9 1.0
CD1 A:LEU420 4.8 32.0 1.0
CB A:SER451 4.8 28.1 1.0
CE1 A:TYR422 4.9 27.2 1.0
C4X A:FAD601 5.0 27.2 1.0

Chlorine binding site 2 out of 4 in 8cj9

Go back to Chlorine Binding Sites List in 8cj9
Chlorine binding site 2 out of 4 in the Crystal Structure of Maize Cko/CKX8 in Complex with Urea-Derived Inhibitor 2-[(3,5-Dichlorophenyl)Carbamoylamino]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 Cko/CKX8 in Complex with Urea-Derived Inhibitor 2-[(3,5-Dichlorophenyl)Carbamoylamino]Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:31.8
occ:1.00
 CLAE A:UZX602 0.0 31.8 1.0
CAR A:UZX602 1.8 28.5 1.0
CAJ A:UZX602 2.7 27.7 1.0
CAL A:UZX602 2.7 27.2 1.0
CH2 A:TRP105 3.1 27.9 1.0
CD1 A:LEU487 3.4 33.3 1.0
CE3 A:TRP388 3.5 24.6 1.0
N10 A:FAD601 3.5 25.3 1.0
CZ3 A:TRP388 3.6 25.6 1.0
C9A A:FAD601 3.7 27.0 1.0
CZ3 A:TRP105 3.7 27.4 1.0
OD1 A:ASN390 3.8 28.2 1.0
C1' A:FAD601 3.8 24.9 1.0
ND2 A:ASN390 3.9 26.1 1.0
C10 A:FAD601 3.9 25.9 1.0
CZ2 A:TRP105 3.9 27.2 1.0
CAQ A:UZX602 4.0 29.9 1.0
CD2 A:LEU453 4.0 30.1 1.0
CAS A:UZX602 4.0 27.5 1.0
C5X A:FAD601 4.2 28.4 1.0
C9 A:FAD601 4.2 25.4 1.0
CG A:ASN390 4.2 37.7 1.0
C4X A:FAD601 4.4 27.2 1.0
N1 A:FAD601 4.5 26.0 1.0
CAK A:UZX602 4.5 28.0 1.0
N5 A:FAD601 4.5 27.5 1.0
CD2 A:TRP388 4.7 23.6 1.0
CG A:LEU487 4.9 33.3 1.0
CH2 A:TRP388 4.9 26.3 1.0
C6 A:FAD601 4.9 27.8 1.0
OAC A:UZX602 4.9 28.1 1.0
CE3 A:TRP105 4.9 26.3 1.0
C8 A:FAD601 4.9 27.0 1.0

Chlorine binding site 3 out of 4 in 8cj9

Go back to Chlorine Binding Sites List in 8cj9
Chlorine binding site 3 out of 4 in the Crystal Structure of Maize Cko/CKX8 in Complex with Urea-Derived Inhibitor 2-[(3,5-Dichlorophenyl)Carbamoylamino]Benzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Maize Cko/CKX8 in Complex with Urea-Derived Inhibitor 2-[(3,5-Dichlorophenyl)Carbamoylamino]Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:38.5
occ:1.00
 CLAD B:UZX602 0.0 38.5 1.0
CAQ B:UZX602 1.8 35.8 1.0
CAK B:UZX602 2.7 35.0 1.0
CAJ B:UZX602 2.7 35.0 1.0
CD1 B:ILE182 3.3 28.9 1.0
CG1 B:ILE182 3.4 24.5 1.0
O B:HOH825 3.6 33.5 1.0
OG B:SER451 3.7 32.1 1.0
OH B:TYR422 3.8 27.6 1.0
O B:HOH840 3.9 42.2 1.0
N3 B:FAD601 4.0 24.9 1.0
CAS B:UZX602 4.0 34.0 1.0
CAR B:UZX602 4.0 35.7 1.0
C4 B:FAD601 4.3 28.0 1.0
CE2 B:TYR486 4.3 29.7 1.0
C2 B:FAD601 4.4 24.6 1.0
O4 B:FAD601 4.5 30.2 1.0
CAL B:UZX602 4.5 33.7 1.0
CD2 B:TYR486 4.5 29.1 1.0
OD1 B:ASN390 4.5 30.2 1.0
CD1 B:LEU420 4.7 29.9 1.0
CZ B:TYR422 4.7 33.1 1.0
CB B:SER451 4.7 26.7 1.0
O B:ILE182 4.7 27.0 1.0
O2 B:FAD601 4.8 26.1 1.0
CB B:ILE182 4.9 24.7 1.0
CE1 B:TYR422 4.9 28.8 1.0
C4X B:FAD601 5.0 26.4 1.0

Chlorine binding site 4 out of 4 in 8cj9

Go back to Chlorine Binding Sites List in 8cj9
Chlorine binding site 4 out of 4 in the Crystal Structure of Maize Cko/CKX8 in Complex with Urea-Derived Inhibitor 2-[(3,5-Dichlorophenyl)Carbamoylamino]Benzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Maize Cko/CKX8 in Complex with Urea-Derived Inhibitor 2-[(3,5-Dichlorophenyl)Carbamoylamino]Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:37.0
occ:1.00
 CLAE B:UZX602 0.0 37.0 1.0
CAR B:UZX602 1.8 35.7 1.0
CAJ B:UZX602 2.7 35.0 1.0
CAL B:UZX602 2.7 33.7 1.0
CH2 B:TRP105 3.1 29.9 1.0
CE3 B:TRP388 3.4 26.2 1.0
CD1 B:LEU487 3.4 36.5 1.0
CZ3 B:TRP388 3.5 27.1 1.0
N10 B:FAD601 3.6 24.6 1.0
CZ3 B:TRP105 3.7 29.7 1.0
C9A B:FAD601 3.8 24.8 1.0
OD1 B:ASN390 3.8 30.2 1.0
CD2 B:LEU453 3.9 28.2 1.0
ND2 B:ASN390 3.9 28.5 1.0
CZ2 B:TRP105 3.9 30.7 1.0
C1' B:FAD601 3.9 25.5 1.0
CAQ B:UZX602 4.0 35.8 1.0
CAS B:UZX602 4.0 34.0 1.0
C10 B:FAD601 4.1 24.7 1.0
C9 B:FAD601 4.2 23.4 1.0
C5X B:FAD601 4.2 24.1 1.0
CG B:ASN390 4.2 40.9 1.0
C4X B:FAD601 4.5 26.4 1.0
CAK B:UZX602 4.5 35.0 1.0
N5 B:FAD601 4.6 26.5 1.0
N1 B:FAD601 4.6 25.4 1.0
CD2 B:TRP388 4.7 24.9 1.0
CH2 B:TRP388 4.8 27.7 1.0
CE3 B:TRP105 4.9 28.2 1.0
C8 B:FAD601 4.9 26.1 1.0
C6 B:FAD601 4.9 21.8 1.0
CG B:LEU487 4.9 35.6 1.0
OAC B:UZX602 5.0 33.9 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 07:59:10 2024

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