Fluorine in PDB 8cfq: Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F11

Enzymatic activity of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F11

All present enzymatic activity of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F11:
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 F11, PDB code: 8cfq 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) 41.73 / 1.73
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 175.9, 104.01, 107.52, 90, 100.76, 90
R / Rfree (%) 15.9 / 19

Other elements in 8cfq:

The structure of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F11 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 F11 (pdb code 8cfq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 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 F11, PDB code: 8cfq:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 8cfq

Go back to Fluorine Binding Sites List in 8cfq
Fluorine binding site 1 out of 3 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F11


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 F11 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F507

b:53.4
occ:0.72
 F A:AES507 0.0 53.4 0.7
S A:AES507 1.6 39.6 0.7
O1S A:AES507 2.5 39.3 0.7
O2S A:AES507 2.6 40.9 0.7
C1 A:AES507 2.8 40.0 0.7
CD2 A:LEU41 3.2 37.9 1.0
CD1 A:LEU396 3.3 23.8 1.0
C6 A:AES507 3.4 42.4 0.7
CD2 A:LEU396 3.6 22.6 1.0
CG A:LEU396 3.8 25.3 1.0
CG A:LEU41 3.8 34.7 1.0
O A:HOH899 3.8 51.3 1.0
C2 A:AES507 3.9 37.1 0.7
CD1 A:LEU41 4.0 28.5 1.0
CG2 A:VAL431 4.2 22.6 1.0
C5 A:AES507 4.7 42.2 0.7
CB A:GLU430 4.8 24.6 1.0
OE1 A:GLU430 4.9 35.8 1.0
N A:VAL431 4.9 22.3 1.0

Fluorine binding site 2 out of 3 in 8cfq

Go back to Fluorine Binding Sites List in 8cfq
Fluorine binding site 2 out of 3 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F11


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 F11 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F508

b:55.2
occ:0.79
 F A:AES508 0.0 55.2 0.8
S A:AES508 1.6 54.8 0.8
O1S A:AES508 2.5 60.6 0.8
O2S A:AES508 2.6 58.2 0.8
C1 A:AES508 2.9 51.2 0.8
CG A:GLU145 3.2 41.4 1.0
C6 A:AES508 3.3 47.6 0.8
CA A:ILE146 3.4 26.2 1.0
O A:GLU145 3.5 32.7 1.0
N A:ILE146 3.5 31.9 1.0
CG1 A:ILE146 3.6 35.4 1.0
C A:GLU145 3.6 31.6 1.0
CB A:LYS149 3.7 39.6 1.0
CG A:LYS149 3.9 50.2 1.0
CB A:ILE146 4.1 33.5 1.0
C2 A:AES508 4.1 50.2 0.8
CD A:GLU145 4.1 56.6 1.0
OE2 A:GLU145 4.2 68.4 1.0
CB A:GLU145 4.2 31.3 1.0
C A:ILE146 4.5 32.2 1.0
CA A:GLU145 4.6 30.1 1.0
C5 A:AES508 4.6 44.4 0.8
CD A:LYS149 4.7 61.4 1.0
O A:ILE146 4.7 33.6 1.0
CG2 A:ILE146 4.8 36.0 1.0
CD1 A:ILE146 5.0 34.8 1.0
CA A:LYS149 5.0 34.5 1.0

Fluorine binding site 3 out of 3 in 8cfq

Go back to Fluorine Binding Sites List in 8cfq
Fluorine binding site 3 out of 3 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F11


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F11 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F511

b:52.1
occ:0.69
 F C:AES511 0.0 52.1 0.7
S C:AES511 1.6 43.7 0.7
O1S C:AES511 2.5 43.3 0.7
O2S C:AES511 2.6 45.7 0.7
C1 C:AES511 2.8 44.1 0.7
CD2 C:LEU41 2.9 41.4 1.0
CG C:LEU41 3.2 39.2 1.0
CD1 C:LEU396 3.4 33.0 1.0
CD1 C:LEU41 3.5 37.8 1.0
C6 C:AES511 3.6 43.3 0.7
CD2 C:LEU396 3.6 30.1 1.0
CG C:LEU396 3.7 32.1 1.0
C2 C:AES511 3.7 39.3 0.7
CG2 C:VAL431 4.3 24.8 1.0
CB C:LEU41 4.7 34.0 1.0
C5 C:AES511 4.8 46.9 0.7
CB C:ALA392 4.9 25.4 1.0
C3 C:AES511 4.9 43.5 0.7

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 F11 To Be Published.
Page generated: Fri Aug 2 17:13:08 2024

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