Fluorine in PDB 8cfn: Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F03

Enzymatic activity of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F03

All present enzymatic activity of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F03:
3.3.1.1;

Protein crystallography data

The structure of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F03, PDB code: 8cfn was solved by P.H.Malecki, M.Gawel, M.Stepniewska, K.Brzezinski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.46 / 1.34
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 142.55, 85.31, 111.41, 90, 122.52, 90
R / Rfree (%) 15.8 / 18.8

Other elements in 8cfn:

The structure of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F03 also contains other interesting chemical elements:

Potassium (K) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F03 (pdb code 8cfn). 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 S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F03, PDB code: 8cfn:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 8cfn

Go back to Fluorine Binding Sites List in 8cfn
Fluorine binding site 1 out of 2 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F03


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 S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F03 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F504

b:69.4
occ:0.98
F A:RAY504 0.0 69.4 1.0
C9 A:RAY504 1.4 66.4 1.0
C8 A:RAY504 2.4 65.1 1.0
C10 A:RAY504 2.4 67.0 1.0
C7 A:RAY504 3.6 64.6 1.0
NE2 A:HIS400 3.6 36.2 1.0
C5 A:RAY504 3.7 67.8 1.0
CE1 A:HIS400 3.9 35.6 1.0
O A:HOH674 3.9 48.8 1.0
OE1 A:GLU421 4.0 64.1 1.0
CD A:PRO424 4.0 25.7 1.0
C6 A:RAY504 4.1 65.7 1.0
CD2 A:HIS400 4.2 34.9 1.0
O A:VAL422 4.5 29.6 1.0
ND1 A:HIS400 4.5 35.0 1.0
CG A:PRO424 4.5 27.5 1.0
O A:HOH623 4.7 49.9 1.0
CG A:HIS400 4.7 33.4 1.0
N A:RAY504 4.9 72.4 1.0
O2 A:RAY504 4.9 78.2 1.0

Fluorine binding site 2 out of 2 in 8cfn

Go back to Fluorine Binding Sites List in 8cfn
Fluorine binding site 2 out of 2 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F03


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 S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F03 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F504

b:67.3
occ:1.00
F C:RAY504 0.0 67.3 1.0
C9 C:RAY504 1.4 66.6 1.0
C8 C:RAY504 2.4 65.8 1.0
C10 C:RAY504 2.4 68.7 1.0
NE2 C:HIS400 3.6 28.0 1.0
C7 C:RAY504 3.6 66.1 1.0
C5 C:RAY504 3.7 72.0 1.0
O C:VAL422 3.9 23.2 1.0
CD2 C:HIS400 3.9 26.9 1.0
CE1 C:HIS400 4.0 28.1 1.0
CD C:PRO424 4.0 23.3 1.0
O C:HOH775 4.0 38.3 1.0
O C:HOH994 4.0 33.5 1.0
C6 C:RAY504 4.1 68.1 1.0
CG C:HIS400 4.4 25.7 1.0
ND1 C:HIS400 4.4 27.1 1.0
CG C:PRO424 4.6 25.5 1.0
N C:RAY504 4.8 79.6 1.0
CA C:LEU423 4.9 22.7 1.0
N C:PRO424 4.9 22.3 1.0
C C:VAL422 4.9 21.4 1.0

Reference:

P.H.Malecki, M.Gawel, M.Stepniewska, K.Brzezinski. Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with Fragment F2X-Entry F03 To Be Published.
Page generated: Fri Aug 2 17:10:44 2024

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