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Fluorine in PDB 3sl0: Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-(Difluoromethyl)Hexanoic Acid

Enzymatic activity of Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-(Difluoromethyl)Hexanoic Acid

All present enzymatic activity of Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-(Difluoromethyl)Hexanoic Acid:
3.5.3.1;

Protein crystallography data

The structure of Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-(Difluoromethyl)Hexanoic Acid, PDB code: 3sl0 was solved by D.P.Dowling, M.Ilies, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.24 / 2.00
Space group H 3 2
Cell size a, b, c (Å), α, β, γ (°) 112.959, 112.959, 229.760, 90.00, 90.00, 120.00
R / Rfree (%) 16.7 / 18.2

Other elements in 3sl0:

The structure of Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-(Difluoromethyl)Hexanoic Acid also contains other interesting chemical elements:

Manganese (Mn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-(Difluoromethyl)Hexanoic Acid (pdb code 3sl0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-(Difluoromethyl)Hexanoic Acid, PDB code: 3sl0:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3sl0

Go back to Fluorine Binding Sites List in 3sl0
Fluorine binding site 1 out of 2 in the Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-(Difluoromethyl)Hexanoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-(Difluoromethyl)Hexanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F414

b:76.0
occ:1.00
 F1 A:FB5414 0.0 76.0 1.0
C7 A:FB5414 1.3 61.9 1.0
F2 A:FB5414 2.2 62.8 1.0
C3 A:FB5414 2.4 55.8 1.0
O3 A:FB5414 2.6 47.7 1.0
C2 A:FB5414 2.6 49.9 1.0
C6 A:FB5414 3.0 50.9 1.0
N1 A:FB5414 3.7 46.9 1.0
O4 A:FB5414 3.7 44.7 1.0
CB A:SER229 3.8 47.9 1.0
OG A:SER229 3.9 44.0 1.0
O A:HOH511 4.0 42.3 1.0
C8 A:FB5414 4.4 48.1 1.0
CG A:PRO228 4.5 47.8 1.0
CB A:PRO228 4.6 47.3 1.0
CD A:PRO228 4.7 41.2 1.0
OD2 A:ASP274 4.7 48.1 1.0
N A:SER229 4.7 50.2 1.0
CA A:SER229 4.9 48.2 1.0

Fluorine binding site 2 out of 2 in 3sl0

Go back to Fluorine Binding Sites List in 3sl0
Fluorine binding site 2 out of 2 in the Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-(Difluoromethyl)Hexanoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-(Difluoromethyl)Hexanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F414

b:62.8
occ:1.00
 F2 A:FB5414 0.0 62.8 1.0
C7 A:FB5414 1.3 61.9 1.0
F1 A:FB5414 2.2 76.0 1.0
C3 A:FB5414 2.4 55.8 1.0
N1 A:FB5414 3.1 46.9 1.0
OD1 A:ASP274 3.2 53.1 1.0
O A:HOH519 3.3 41.9 1.0
C6 A:FB5414 3.3 50.9 1.0
OD2 A:ASP274 3.5 48.1 1.0
C2 A:FB5414 3.5 49.9 1.0
CG A:ASP274 3.7 57.1 1.0
O3 A:FB5414 4.1 47.7 1.0
CG A:PRO228 4.4 47.8 1.0
O4 A:FB5414 4.4 44.7 1.0
C8 A:FB5414 4.7 48.1 1.0
CB A:PRO228 4.9 47.3 1.0
CD A:PRO228 5.0 41.2 1.0

Reference:

M.Ilies, L.Di Costanzo, D.P.Dowling, K.J.Thorn, D.W.Christianson. Binding of Alpha,Alpha-Disubstituted Amino Acids to Arginase Suggests New Avenues For Inhibitor Design J.Med.Chem. 2011.
ISSN: ISSN 0022-2623
PubMed: 21728378
DOI: 10.1021/JM200443B
Page generated: Wed Jul 31 22:34:05 2024

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