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Chlorine in PDB 4igf: Crystal Structure of Plasmodium Falciparum Fabi Complexed with Nad and Inhibitor 3-(4-Chloro-2-Hydroxyphenoxy)-7-Hydroxy-2H-Chromen-2-One

Enzymatic activity of Crystal Structure of Plasmodium Falciparum Fabi Complexed with Nad and Inhibitor 3-(4-Chloro-2-Hydroxyphenoxy)-7-Hydroxy-2H-Chromen-2-One

All present enzymatic activity of Crystal Structure of Plasmodium Falciparum Fabi Complexed with Nad and Inhibitor 3-(4-Chloro-2-Hydroxyphenoxy)-7-Hydroxy-2H-Chromen-2-One:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of Plasmodium Falciparum Fabi Complexed with Nad and Inhibitor 3-(4-Chloro-2-Hydroxyphenoxy)-7-Hydroxy-2H-Chromen-2-One, PDB code: 4igf was solved by D.Kostrewa, R.Perozzo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 69.98 / 2.30
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 131.556, 131.556, 82.635, 90.00, 90.00, 90.00
R / Rfree (%) 15.3 / 20.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Plasmodium Falciparum Fabi Complexed with Nad and Inhibitor 3-(4-Chloro-2-Hydroxyphenoxy)-7-Hydroxy-2H-Chromen-2-One (pdb code 4igf). 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 Plasmodium Falciparum Fabi Complexed with Nad and Inhibitor 3-(4-Chloro-2-Hydroxyphenoxy)-7-Hydroxy-2H-Chromen-2-One, PDB code: 4igf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4igf

Go back to Chlorine Binding Sites List in 4igf
Chlorine binding site 1 out of 2 in the Crystal Structure of Plasmodium Falciparum Fabi Complexed with Nad and Inhibitor 3-(4-Chloro-2-Hydroxyphenoxy)-7-Hydroxy-2H-Chromen-2-One


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 Plasmodium Falciparum Fabi Complexed with Nad and Inhibitor 3-(4-Chloro-2-Hydroxyphenoxy)-7-Hydroxy-2H-Chromen-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:43.2
occ:0.50
 CL1 A:CHV501 0.0 43.2 0.5
C17 A:CHV501 1.7 28.8 0.5
C16 A:CHV501 2.7 33.7 0.5
C18 A:CHV501 2.7 32.5 0.5
O7N A:NAD502 3.5 47.3 0.5
CE2 A:PHE368 3.6 78.7 1.0
CZ A:PHE368 3.6 75.6 1.0
CZ A:TYR267 3.6 22.4 1.0
CD1 A:ILE369 3.8 38.6 1.0
CE1 A:TYR267 3.8 18.2 1.0
CE2 A:TYR267 3.9 22.8 1.0
C19 A:CHV501 4.0 36.4 0.5
C15 A:CHV501 4.0 33.6 0.5
OH A:TYR267 4.0 22.2 1.0
C4N A:NAD502 4.0 30.6 0.5
CD1 A:TYR267 4.2 14.4 1.0
C7N A:NAD502 4.2 48.0 0.5
CD2 A:TYR267 4.3 17.4 1.0
C3N A:NAD502 4.3 42.7 0.5
CB A:PRO314 4.3 19.4 1.0
CG A:TYR267 4.5 17.4 1.0
C14 A:CHV501 4.5 41.1 0.5
CA A:PRO314 4.6 21.8 1.0
CE1 A:TYR277 4.6 18.5 1.0
CD1 A:TYR277 4.8 19.6 1.0
CE1 A:PHE368 4.8 75.1 1.0
CD2 A:PHE368 4.8 77.2 1.0
CB A:ALA372 5.0 30.8 1.0

Chlorine binding site 2 out of 2 in 4igf

Go back to Chlorine Binding Sites List in 4igf
Chlorine binding site 2 out of 2 in the Crystal Structure of Plasmodium Falciparum Fabi Complexed with Nad and Inhibitor 3-(4-Chloro-2-Hydroxyphenoxy)-7-Hydroxy-2H-Chromen-2-One


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 Plasmodium Falciparum Fabi Complexed with Nad and Inhibitor 3-(4-Chloro-2-Hydroxyphenoxy)-7-Hydroxy-2H-Chromen-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:15.0
occ:0.50
 CL1 B:CHV501 0.0 15.0 0.5
C17 B:CHV501 1.7 2.4 0.5
C18 B:CHV501 2.7 11.3 0.5
C16 B:CHV501 2.7 12.7 0.5
O7N B:NAD502 3.3 25.0 1.0
CZ B:TYR267 3.6 16.9 1.0
CE2 B:PHE368 3.7 37.3 1.0
CE1 B:TYR267 3.7 13.7 1.0
CE2 B:TYR267 3.8 15.4 1.0
C4N B:NAD502 3.9 21.0 1.0
C19 B:CHV501 4.0 23.4 0.5
C15 B:CHV501 4.0 21.8 0.5
CD1 B:TYR267 4.0 16.2 1.0
OH B:TYR267 4.0 16.3 1.0
CD2 B:TYR267 4.0 16.8 1.0
C7N B:NAD502 4.1 22.2 1.0
CD1 B:ILE369 4.1 19.0 1.0
CZ B:PHE368 4.1 32.2 1.0
C3N B:NAD502 4.1 23.3 1.0
CG B:TYR267 4.2 12.6 1.0
C14 B:CHV501 4.5 23.5 0.5
CE1 B:TYR277 4.5 15.6 1.0
CA B:PRO314 4.7 20.1 1.0
CB B:PRO314 4.7 20.6 1.0
C5N B:NAD502 4.8 22.9 1.0
CD1 B:TYR277 4.8 17.8 1.0
CD2 B:PHE368 4.8 37.0 1.0
CD1 B:ILE323 4.9 59.0 1.0

Reference:

F.Belluti, R.Perozzo, L.Lauciello, F.Colizzi, D.Kostrewa, A.Bisi, S.Gobbi, A.Rampa, M.L.Bolognesi, M.Recanatini, R.Brun, L.Scapozza, A.Cavalli. Design, Synthesis, and Biological and Crystallographic Evaluation of Novel Inhibitors of Plasmodium Falciparum Enoyl-Acp-Reductase (Pffabi) J.Med.Chem. V. 56 7516 2013.
ISSN: ISSN 0022-2623
PubMed: 24063369
DOI: 10.1021/JM400637M
Page generated: Sun Jul 21 16:37:58 2024

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