Fluorine in PDB 8cfb: Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment D02

Enzymatic activity of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment D02

All present enzymatic activity of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment D02:
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 D02, PDB code: 8cfb 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) 32.64 / 2.07
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 175.97, 103.68, 109.2, 90, 99.99, 90
R / Rfree (%) 23.5 / 27.1

Other elements in 8cfb:

The structure of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment D02 also contains other interesting chemical elements:

Potassium (K) 4 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 D02 (pdb code 8cfb). 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 D02, PDB code: 8cfb:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 8cfb

Go back to Fluorine Binding Sites List in 8cfb
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 D02


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 D02 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F508

b:56.0
occ:0.90
F1 A:SY4508 0.0 56.0 0.9
C6 A:SY4508 1.4 47.0 0.9
C5 A:SY4508 2.4 46.5 0.9
C7 A:SY4508 2.4 47.4 0.9
N1 A:SY4508 2.8 48.4 0.9
O A:ALA37 3.1 45.5 1.0
CB A:ALA37 3.4 45.1 1.0
CG A:LEU41 3.5 46.9 1.0
C A:ALA37 3.5 49.0 1.0
CA A:ALA37 3.6 43.0 1.0
C8 A:SY4508 3.6 48.3 0.9
C4 A:SY4508 3.6 45.7 0.9
CB A:ALA392 3.7 43.6 1.0
CD1 A:LEU41 3.8 48.9 1.0
CD2 A:LEU41 3.9 45.5 1.0
CG2 A:VAL431 4.0 39.8 1.0
C3 A:SY4508 4.1 46.0 0.9
CA A:VAL431 4.2 43.2 1.0
CG A:GLU434 4.4 46.6 1.0
CB A:VAL431 4.6 43.9 1.0
N A:LEU38 4.6 42.5 1.0
O A:GLU430 4.7 45.3 1.0
CB A:GLU434 4.7 43.2 1.0
CB A:LEU41 4.7 52.2 1.0
F A:SY4508 4.8 55.4 0.9
N A:VAL431 4.8 42.2 1.0
CG1 A:VAL431 4.9 39.4 1.0
N A:LEU41 4.9 48.9 1.0
CA A:ALA392 5.0 42.6 1.0

Fluorine binding site 2 out of 2 in 8cfb

Go back to Fluorine Binding Sites List in 8cfb
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 D02


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 D02 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F508

b:55.4
occ:0.90
F A:SY4508 0.0 55.4 0.9
C8 A:SY4508 1.4 48.3 0.9
C3 A:SY4508 2.4 46.0 0.9
C7 A:SY4508 2.4 47.4 0.9
OE1 A:GLU430 2.7 58.9 1.0
N A:SY4508 2.8 51.0 0.9
CB A:GLU430 3.2 45.3 1.0
C4 A:SY4508 3.6 45.7 0.9
C6 A:SY4508 3.6 47.0 0.9
CD A:GLU430 3.7 53.6 1.0
C2 A:SY4508 3.7 56.5 0.9
S A:SY4508 3.9 68.7 0.9
C1 A:SY4508 3.9 55.5 0.9
CD1 A:LEU396 4.0 50.3 1.0
CD2 A:LEU427 4.0 48.8 1.0
CG A:GLU430 4.0 44.3 1.0
O A:LEU427 4.1 45.0 1.0
C5 A:SY4508 4.1 46.5 0.9
C A:SY4508 4.3 61.1 0.9
CA A:LEU427 4.3 45.1 1.0
CA A:GLU430 4.4 45.7 1.0
CD2 A:LEU396 4.4 43.3 1.0
C A:GLU430 4.4 44.8 1.0
N A:VAL431 4.5 42.2 1.0
CB A:LEU427 4.6 47.6 1.0
C A:LEU427 4.7 43.4 1.0
CG2 A:VAL431 4.8 39.8 1.0
F1 A:SY4508 4.8 56.0 0.9
OE2 A:GLU430 4.8 49.4 1.0
O1 A:SY4508 4.8 68.9 0.9
CD2 A:LEU41 4.8 45.5 1.0
CG A:LEU396 4.8 46.0 1.0
CG A:LEU427 4.9 51.7 1.0
O A:SY4508 5.0 69.9 0.9
O A:GLU430 5.0 45.3 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 F2X-Entry Library Fragment D02 To Be Published.
Page generated: Fri Aug 2 17:10:35 2024

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