Bromine in PDB 7pve: Crystal Structure of the C-Terminal Catalytic Domain of Plasmodium Falciparum Ctp:Phosphocholine Cytidylyltransferase with 4-Bromo-1H- Imidazole

Enzymatic activity of Crystal Structure of the C-Terminal Catalytic Domain of Plasmodium Falciparum Ctp:Phosphocholine Cytidylyltransferase with 4-Bromo-1H- Imidazole

All present enzymatic activity of Crystal Structure of the C-Terminal Catalytic Domain of Plasmodium Falciparum Ctp:Phosphocholine Cytidylyltransferase with 4-Bromo-1H- Imidazole:
2.7.7.15;

Protein crystallography data

The structure of Crystal Structure of the C-Terminal Catalytic Domain of Plasmodium Falciparum Ctp:Phosphocholine Cytidylyltransferase with 4-Bromo-1H- Imidazole, PDB code: 7pve was solved by C.Duclovel, M.Gelin, I.Krimm, R.Cerdan, J.-F.Guichou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.97 / 2.39
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 50.497, 70.089, 118.448, 90, 90, 90
R / Rfree (%) 20 / 22.9

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of the C-Terminal Catalytic Domain of Plasmodium Falciparum Ctp:Phosphocholine Cytidylyltransferase with 4-Bromo-1H- Imidazole (pdb code 7pve). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of the C-Terminal Catalytic Domain of Plasmodium Falciparum Ctp:Phosphocholine Cytidylyltransferase with 4-Bromo-1H- Imidazole, PDB code: 7pve:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 7pve

Go back to Bromine Binding Sites List in 7pve
Bromine binding site 1 out of 2 in the Crystal Structure of the C-Terminal Catalytic Domain of Plasmodium Falciparum Ctp:Phosphocholine Cytidylyltransferase with 4-Bromo-1H- Imidazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the C-Terminal Catalytic Domain of Plasmodium Falciparum Ctp:Phosphocholine Cytidylyltransferase with 4-Bromo-1H- Imidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br801

b:103.9
occ:0.60
 BR01 A:ES3801 0.0 103.9 0.6
C02 A:ES3801 1.9 59.9 1.0
N06 A:ES3801 2.9 57.3 1.0
C03 A:ES3801 3.0 54.5 1.0
H03 A:ES3801 3.3 65.5 1.0
CE A:LYS663 3.7 59.3 1.0
C05 A:ES3801 4.1 53.0 1.0
CD A:LYS663 4.1 57.5 1.0
N04 A:ES3801 4.1 52.5 1.0
CA A:GLY624 4.2 40.2 1.0
CG2 A:VAL625 4.4 42.2 1.0
NZ A:LYS663 4.4 68.0 1.0
N A:VAL625 4.5 40.2 1.0
CH2 A:TRP692 4.6 50.1 1.0
C A:GLY624 4.7 40.4 1.0
CG2 A:THR654 4.9 39.1 1.0
CZ3 A:TRP692 4.9 47.0 1.0
HN04 A:ES3801 4.9 63.1 1.0
H05 A:ES3801 4.9 63.8 1.0

Bromine binding site 2 out of 2 in 7pve

Go back to Bromine Binding Sites List in 7pve
Bromine binding site 2 out of 2 in the Crystal Structure of the C-Terminal Catalytic Domain of Plasmodium Falciparum Ctp:Phosphocholine Cytidylyltransferase with 4-Bromo-1H- Imidazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the C-Terminal Catalytic Domain of Plasmodium Falciparum Ctp:Phosphocholine Cytidylyltransferase with 4-Bromo-1H- Imidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br802

b:69.6
occ:0.70
 BR01 A:ES3802 0.0 69.6 0.7
C02 A:ES3802 1.9 53.3 1.0
N06 A:ES3802 2.9 44.0 1.0
C03 A:ES3802 2.9 47.3 1.0
H03 A:ES3802 3.2 56.8 1.0
CE1 A:TYR702 3.7 39.2 1.0
O A:HOH918 4.0 52.4 1.0
C05 A:ES3802 4.0 32.9 1.0
N04 A:ES3802 4.1 45.6 1.0
CD1 A:TYR702 4.3 42.9 1.0
CZ A:TYR702 4.7 42.5 1.0
OH A:TYR702 4.8 46.0 1.0
HN04 A:ES3802 4.9 54.8 1.0
H05 A:ES3802 4.9 39.6 1.0

Reference:

C.Duclovel, M.Gelin, S.Wein, K.Wengelnik, I.Krimm, J.F.Guichou, R.Cerdan. Crystallographic Screening Using Ultra-Low-Molecular-Weight Ligands to Guide Drug Design of Pfcct Inhibitors To Be Published.
Page generated: Thu Jul 11 04:21:52 2024

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