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

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

All present enzymatic activity of Crystal Structure of Plasmodium Falciparum Fabi Complexed with Nad and Inhibitor 7-(4-Chloro-2-Hydroxyphenoxy)-4-Methyl-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 7-(4-Chloro-2-Hydroxyphenoxy)-4-Methyl-2H-Chromen-2-One, PDB code: 4ige 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) 65.74 / 2.15
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 131.487, 131.487, 82.858, 90.00, 90.00, 90.00
R / Rfree (%) 16.2 / 20.2

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 2 in 4ige

Go back to Chlorine Binding Sites List in 4ige
Chlorine binding site 1 out of 2 in the Crystal Structure of Plasmodium Falciparum Fabi Complexed with Nad and Inhibitor 7-(4-Chloro-2-Hydroxyphenoxy)-4-Methyl-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 7-(4-Chloro-2-Hydroxyphenoxy)-4-Methyl-2H-Chromen-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:36.8
occ:1.00
 CL1 A:CHJ501 0.0 36.8 1.0
C17 A:CHJ501 1.7 37.5 1.0
C16 A:CHJ501 2.7 34.0 1.0
C18 A:CHJ501 2.7 42.1 1.0
CZ A:TYR267 3.5 29.1 1.0
O7N A:NAD502 3.6 30.1 1.0
CE2 A:PHE368 3.7 47.7 1.0
CE2 A:TYR267 3.7 20.6 1.0
CE1 A:TYR267 3.8 25.1 1.0
CD1 A:ILE369 3.9 39.6 1.0
OH A:TYR267 3.9 27.7 1.0
CZ A:PHE368 3.9 46.5 1.0
C15 A:CHJ501 4.0 39.1 1.0
C19 A:CHJ501 4.0 47.1 1.0
CD2 A:TYR267 4.1 20.2 1.0
CD1 A:TYR267 4.2 18.8 1.0
C4N A:NAD502 4.3 30.7 1.0
C7N A:NAD502 4.3 31.5 1.0
CG A:TYR267 4.4 23.6 1.0
CB A:PRO314 4.4 28.7 1.0
C14 A:CHJ501 4.5 44.7 1.0
C3N A:NAD502 4.5 34.0 1.0
CA A:PRO314 4.6 24.9 1.0
CE1 A:TYR277 4.7 21.4 1.0
CD2 A:PHE368 4.8 41.0 1.0
CD1 A:TYR277 4.9 23.2 1.0

Chlorine binding site 2 out of 2 in 4ige

Go back to Chlorine Binding Sites List in 4ige
Chlorine binding site 2 out of 2 in the Crystal Structure of Plasmodium Falciparum Fabi Complexed with Nad and Inhibitor 7-(4-Chloro-2-Hydroxyphenoxy)-4-Methyl-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 7-(4-Chloro-2-Hydroxyphenoxy)-4-Methyl-2H-Chromen-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:35.3
occ:0.75
 CL1 B:CHJ501 0.0 35.3 0.8
C17 B:CHJ501 1.7 28.9 0.8
C18 B:CHJ501 2.7 34.2 0.8
C16 B:CHJ501 2.7 34.9 0.8
O7N B:NAD502 3.5 30.0 1.0
CZ B:TYR267 3.6 29.4 1.0
CE2 B:PHE368 3.7 35.9 1.0
CE1 B:TYR267 3.7 26.2 1.0
CE2 B:TYR267 3.8 25.4 1.0
CD1 B:ILE369 3.9 26.2 1.0
OH B:TYR267 4.0 25.4 1.0
C19 B:CHJ501 4.0 37.1 0.8
C15 B:CHJ501 4.0 36.2 0.8
CZ B:PHE368 4.0 32.2 1.0
C4N B:NAD502 4.1 26.9 1.0
CD1 B:TYR267 4.1 20.6 1.0
CD2 B:TYR267 4.2 23.3 1.0
C7N B:NAD502 4.2 24.9 1.0
CG B:TYR267 4.3 20.0 1.0
C3N B:NAD502 4.4 25.9 1.0
C14 B:CHJ501 4.5 35.6 0.8
CE1 B:TYR277 4.6 22.3 1.0
CB B:PRO314 4.6 21.8 1.0
CA B:PRO314 4.7 22.1 1.0
CD1 B:TYR277 4.7 27.7 1.0
CD2 B:PHE368 4.8 38.2 1.0
C5N B:NAD502 4.9 23.9 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 16:37:40 2024

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