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Chlorine in PDB 4fgz: Crystal Structure of Phosphoethanolamine Methyltransferase From Plasmodium Falciparum in Complex with Amodiaquine

Enzymatic activity of Crystal Structure of Phosphoethanolamine Methyltransferase From Plasmodium Falciparum in Complex with Amodiaquine

All present enzymatic activity of Crystal Structure of Phosphoethanolamine Methyltransferase From Plasmodium Falciparum in Complex with Amodiaquine:
2.1.1.103;

Protein crystallography data

The structure of Crystal Structure of Phosphoethanolamine Methyltransferase From Plasmodium Falciparum in Complex with Amodiaquine, PDB code: 4fgz was solved by S.G.Lee, T.D.Alpert, J.M.Jez, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.08 / 1.99
Space group P 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 66.051, 60.639, 68.151, 90.00, 90.01, 90.00
R / Rfree (%) 18.1 / 22.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Phosphoethanolamine Methyltransferase From Plasmodium Falciparum in Complex with Amodiaquine (pdb code 4fgz). 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 Phosphoethanolamine Methyltransferase From Plasmodium Falciparum in Complex with Amodiaquine, PDB code: 4fgz:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4fgz

Go back to Chlorine Binding Sites List in 4fgz
Chlorine binding site 1 out of 4 in the Crystal Structure of Phosphoethanolamine Methyltransferase From Plasmodium Falciparum in Complex with Amodiaquine


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 Phosphoethanolamine Methyltransferase From Plasmodium Falciparum in Complex with Amodiaquine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:31.5
occ:1.00
 CL A:CQA301 0.0 31.5 1.0
C1 A:CQA301 1.7 27.8 1.0
C2 A:CQA301 2.7 30.3 1.0
C6 A:CQA301 2.7 28.4 1.0
C3 A:CQA301 4.0 26.9 1.0
C5 A:CQA301 4.1 29.4 1.0
C4 A:CQA301 4.5 29.5 1.0

Chlorine binding site 2 out of 4 in 4fgz

Go back to Chlorine Binding Sites List in 4fgz
Chlorine binding site 2 out of 4 in the Crystal Structure of Phosphoethanolamine Methyltransferase From Plasmodium Falciparum in Complex with Amodiaquine


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 Phosphoethanolamine Methyltransferase From Plasmodium Falciparum in Complex with Amodiaquine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:52.0
occ:0.92
 CL A:CQA302 0.0 52.0 0.9
C1 A:CQA302 1.7 59.7 0.9
C2 A:CQA302 2.7 63.5 0.9
C6 A:CQA302 2.7 58.7 0.9
O A:GLY243 3.6 43.1 1.0
O A:HOH481 3.6 46.9 1.0
CD A:LYS247 3.7 34.3 1.0
CG A:LYS247 3.8 28.9 1.0
O3 A:PO4304 3.8 94.0 1.0
NH2 A:ARG179 3.8 58.8 1.0
CE A:LYS247 3.8 36.7 1.0
CA A:GLY243 3.8 41.8 1.0
CE1 A:TYR175 3.9 36.6 1.0
O4 A:PO4304 3.9 82.2 1.0
C A:GLY243 3.9 39.7 1.0
C3 A:CQA302 4.0 63.1 0.9
C5 A:CQA302 4.0 58.5 0.9
P A:PO4304 4.3 90.7 1.0
OH A:TYR175 4.4 31.2 1.0
CZ A:TYR175 4.5 41.5 1.0
NZ A:LYS247 4.5 36.2 1.0
C4 A:CQA302 4.5 58.2 0.9
O2 A:PO4304 4.6 88.5 1.0
CD1 A:TYR175 4.7 40.2 1.0
CZ A:ARG179 4.7 69.7 1.0
CZ3 A:TRP244 4.8 40.0 1.0
N A:TRP244 4.8 38.5 1.0
CE3 A:TRP244 4.8 41.2 1.0

Chlorine binding site 3 out of 4 in 4fgz

Go back to Chlorine Binding Sites List in 4fgz
Chlorine binding site 3 out of 4 in the Crystal Structure of Phosphoethanolamine Methyltransferase From Plasmodium Falciparum in Complex with Amodiaquine


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 Phosphoethanolamine Methyltransferase From Plasmodium Falciparum in Complex with Amodiaquine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:30.4
occ:1.00
 CL B:CQA301 0.0 30.4 1.0
C1 B:CQA301 1.7 25.2 1.0
C2 B:CQA301 2.7 29.9 1.0
C6 B:CQA301 2.7 26.0 1.0
C3 B:CQA301 4.0 23.6 1.0
C5 B:CQA301 4.0 32.4 1.0
C4 B:CQA301 4.5 30.3 1.0

Chlorine binding site 4 out of 4 in 4fgz

Go back to Chlorine Binding Sites List in 4fgz
Chlorine binding site 4 out of 4 in the Crystal Structure of Phosphoethanolamine Methyltransferase From Plasmodium Falciparum in Complex with Amodiaquine


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 Phosphoethanolamine Methyltransferase From Plasmodium Falciparum in Complex with Amodiaquine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:52.7
occ:0.92
 CL B:CQA302 0.0 52.7 0.9
C1 B:CQA302 1.7 52.1 0.9
C6 B:CQA302 2.7 51.5 0.9
C2 B:CQA302 2.7 56.4 0.9
O B:GLY243 3.6 38.1 1.0
CA B:GLY243 3.7 41.1 1.0
CE B:LYS247 3.8 34.0 1.0
C B:GLY243 3.8 40.9 1.0
CD B:LYS247 3.8 34.5 1.0
CG B:LYS247 3.9 30.7 1.0
O4 B:PO4304 3.9 78.8 1.0
NH1 B:ARG179 4.0 61.4 1.0
C3 B:CQA302 4.0 58.2 0.9
CE1 B:TYR175 4.0 36.2 1.0
O3 B:PO4304 4.0 0.2 1.0
C5 B:CQA302 4.0 50.5 0.9
O1 B:PO4304 4.3 84.3 1.0
NH2 B:ARG179 4.3 79.4 1.0
P B:PO4304 4.4 92.9 1.0
CZ B:ARG179 4.4 72.0 1.0
NZ B:LYS247 4.4 34.7 1.0
C4 B:CQA302 4.5 51.2 0.9
OH B:TYR175 4.6 32.8 1.0
CZ3 B:TRP244 4.6 41.1 1.0
CE3 B:TRP244 4.6 40.9 1.0
CZ B:TYR175 4.7 40.9 1.0
N B:TRP244 4.7 36.8 1.0
CD1 B:TYR175 4.8 39.4 1.0

Reference:

S.G.Lee, T.D.Alpert, J.M.Jez. Crystal Structure of Phosphoethanolamine Methyltransferase From Plasmodium Falciparum in Complex with Amodiaquine. Bioorg.Med.Chem.Lett. V. 22 4990 2012.
ISSN: ISSN 0960-894X
PubMed: 22771008
DOI: 10.1016/J.BMCL.2012.06.032
Page generated: Sun Jul 21 13:45:36 2024

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