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Bromine in PDB 8cfo: Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04

Enzymatic activity of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04

All present enzymatic activity of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04:
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 F04, PDB code: 8cfo 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) 34.92 / 2.13
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 177.76, 105.29, 107.71, 90, 99.72, 90
R / Rfree (%) 17.1 / 21.9

Other elements in 8cfo:

The structure of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04 also contains other interesting chemical elements:

Potassium (K) 4 atoms

Bromine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Bromine atom in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04 (pdb code 8cfo). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 14 binding sites of Bromine where determined in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04, PDB code: 8cfo:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 14 in 8cfo

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Bromine binding site 1 out of 14 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br508

b:71.9
occ:0.72
 BR A:RB7508 0.0 71.9 0.7
C6 A:RB7508 1.9 54.6 0.7
C1 A:RB7508 2.8 51.1 0.7
C5 A:RB7508 2.9 54.6 0.7
C A:RB7508 3.0 41.7 0.7
O A:ALA37 3.6 44.5 1.0
N A:LEU41 3.7 50.5 1.0
C A:GLY40 3.7 53.7 1.0
CG A:GLU434 3.9 45.2 1.0
CD2 A:LEU41 3.9 52.6 1.0
CA A:GLY40 4.0 51.0 1.0
CG A:LEU41 4.1 48.1 1.0
C2 A:RB7508 4.1 51.9 0.7
C4 A:RB7508 4.1 58.4 0.7
O A:GLY40 4.2 54.2 1.0
CA A:LEU41 4.3 50.9 1.0
CD A:GLU434 4.5 49.6 1.0
C A:ALA37 4.5 45.4 1.0
CA A:ALA37 4.5 42.1 1.0
C3 A:RB7508 4.6 55.2 0.7
CB A:LEU41 4.7 50.4 1.0
N A:GLY40 4.8 49.2 1.0
OE1 A:GLU434 4.9 45.1 1.0
CB A:GLU434 4.9 43.2 1.0

Bromine binding site 2 out of 14 in 8cfo

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Bromine binding site 2 out of 14 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br509

b:78.2
occ:0.76
 BR A:RB7509 0.0 78.2 0.8
C6 A:RB7509 1.9 54.9 0.8
C5 A:RB7509 2.8 53.7 0.8
C1 A:RB7509 2.9 54.6 0.8
C A:RB7509 3.1 49.1 0.8
CD2 A:LEU423 3.2 51.9 1.0
CD1 A:ILE186 3.4 47.6 1.0
CG A:HIS400 3.8 54.8 1.0
CD2 A:HIS400 3.8 52.7 1.0
CB A:HIS400 3.8 51.0 1.0
CD A:PRO424 4.0 50.0 1.0
CA A:LEU423 4.1 48.6 1.0
CG A:LEU423 4.1 49.8 1.0
C4 A:RB7509 4.1 58.7 0.8
C2 A:RB7509 4.2 56.6 0.8
CD1 A:LEU423 4.2 48.8 1.0
CB A:LEU423 4.4 45.6 1.0
CA A:ALA397 4.5 47.1 1.0
NE2 A:HIS400 4.5 57.2 1.0
ND1 A:HIS400 4.5 56.8 1.0
C3 A:RB7509 4.7 63.4 0.8
N A:LEU423 4.7 47.9 1.0
O A:LEU396 4.7 49.1 1.0
O A:VAL422 4.7 45.8 1.0
CD1 A:LEU427 4.7 45.9 1.0
CG2 A:ILE186 4.8 46.3 1.0
CG1 A:ILE186 4.8 46.2 1.0
N A:ALA397 4.9 46.0 1.0
CE1 A:HIS400 4.9 57.2 1.0

Bromine binding site 3 out of 14 in 8cfo

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Bromine binding site 3 out of 14 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br510

b:68.5
occ:0.71
 BR A:RB7510 0.0 68.5 0.7
C6 A:RB7510 1.9 59.5 0.7
C1 A:RB7510 2.8 60.9 0.7
H17 A:RB7510 2.9 75.7 0.7
C5 A:RB7510 2.9 57.9 0.7
H16 A:RB7510 3.0 75.7 0.7
H2 A:RB7510 3.0 69.4 0.7
C A:RB7510 3.1 63.1 0.7
CB A:GLU117 3.4 56.3 1.0
CD1 A:ILE146 3.4 63.4 1.0
CA A:GLU117 3.6 56.1 1.0
CG A:GLU117 3.8 64.5 1.0
OE1 A:GLU117 4.0 71.8 1.0
H14 A:RB7511 4.1 76.3 0.7
C2 A:RB7511 4.1 63.6 0.7
C2 A:RB7510 4.1 57.0 0.7
H15 A:RB7510 4.1 75.7 0.7
C4 A:RB7510 4.2 59.6 0.7
CD2 A:TYR116 4.2 50.5 1.0
CD A:GLU117 4.2 68.8 1.0
CD1 A:ILE120 4.2 45.5 1.0
CG1 A:ILE146 4.2 62.7 1.0
CE2 A:TYR116 4.2 49.2 1.0
H16 A:RB7511 4.3 80.9 0.7
C1 A:RB7511 4.3 67.2 0.7
N A:GLU117 4.3 55.0 1.0
H15 A:RB7511 4.3 80.9 0.7
C A:RB7511 4.5 67.5 0.7
C3 A:RB7511 4.6 64.6 0.7
C3 A:RB7510 4.6 60.4 0.7
N A:RB7511 4.6 73.3 0.7
C A:GLU117 4.7 53.4 1.0
O A:GLU117 4.9 53.8 1.0
C6 A:RB7511 4.9 64.8 0.7
H14 A:RB7510 5.0 68.4 0.7

Bromine binding site 4 out of 14 in 8cfo

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Bromine binding site 4 out of 14 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br511

b:72.7
occ:0.71
 BR A:RB7511 0.0 72.7 0.7
C6 A:RB7511 1.9 64.8 0.7
C5 A:RB7511 2.9 63.3 0.7
H15 A:RB7511 2.9 80.9 0.7
C1 A:RB7511 2.9 67.2 0.7
H2 A:RB7511 3.0 75.9 0.7
C A:RB7511 3.2 67.5 0.7
H17 A:RB7511 3.2 80.9 0.7
CG1 A:ILE146 3.8 62.7 1.0
CA A:ILE146 4.0 56.1 1.0
CB A:LYS149 4.1 64.7 1.0
C4 A:RB7511 4.2 64.6 0.7
C2 A:RB7511 4.2 63.6 0.7
H16 A:RB7511 4.3 80.9 0.7
CB A:ILE146 4.3 56.3 1.0
CG2 A:ILE146 4.4 57.5 1.0
CD A:LYS149 4.4 69.5 1.0
O A:GLU145 4.5 57.3 1.0
N A:ILE146 4.5 52.1 1.0
H2 A:RB7510 4.6 69.4 0.7
C3 A:RB7511 4.7 64.6 0.7
C A:GLU145 4.7 56.4 1.0
CG A:GLU145 4.8 58.9 1.0
CB A:LYS150 4.9 64.0 1.0
CG A:LYS149 4.9 67.9 1.0

Bromine binding site 5 out of 14 in 8cfo

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Bromine binding site 5 out of 14 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br512

b:93.5
occ:0.69
 BR A:RB7512 0.0 93.5 0.7
C6 A:RB7512 2.0 66.2 0.7
C1 A:RB7512 2.9 68.8 0.7
C5 A:RB7512 2.9 61.2 0.7
H15 A:RB7512 3.0 83.3 0.7
H2 A:RB7512 3.0 73.4 0.7
H16 A:RB7512 3.1 83.3 0.7
C A:RB7512 3.2 69.5 0.7
O A:HOH819 4.1 63.7 1.0
O A:GLU114 4.2 60.8 1.0
C2 A:RB7512 4.2 66.9 0.7
C4 A:RB7512 4.2 59.2 0.7
C A:GLU114 4.3 59.6 1.0
H17 A:RB7512 4.3 83.3 0.7
CB A:TRP118 4.3 56.6 1.0
CG A:GLU115 4.3 57.5 1.0
N A:GLU115 4.3 59.7 1.0
CA A:GLU115 4.3 55.4 1.0
CB A:GLU114 4.4 64.3 1.0
CG A:TRP118 4.5 54.5 1.0
O A:HOH604 4.6 58.1 1.0
CD1 A:TRP118 4.6 57.7 1.0
C3 A:RB7512 4.7 65.7 0.7
CB A:GLU115 4.9 57.4 1.0
CA A:GLU114 5.0 61.3 1.0

Bromine binding site 6 out of 14 in 8cfo

Go back to Bromine Binding Sites List in 8cfo
Bromine binding site 6 out of 14 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br506

b:75.0
occ:0.80
 BR B:RB7506 0.0 75.0 0.8
C6 B:RB7506 1.9 62.2 0.8
C1 B:RB7506 2.9 58.2 0.8
C5 B:RB7506 2.9 59.7 0.8
H17 B:RB7506 2.9 73.6 0.8
H2 B:RB7506 3.0 71.7 0.8
CD1 B:ILE146 3.1 68.3 1.0
C B:RB7506 3.2 61.3 0.8
H15 B:RB7506 3.2 73.6 0.8
CB B:GLU117 3.3 58.8 1.0
H1 B:RB7507 3.6 83.5 0.7
C4 B:RB7507 3.6 69.6 0.7
CA B:GLU117 3.7 60.5 1.0
CG B:GLU117 3.9 67.5 1.0
H3 B:RB7507 3.9 84.0 0.7
C5 B:RB7507 4.0 67.6 0.7
C3 B:RB7507 4.0 65.7 0.7
OE1 B:GLU117 4.1 73.3 1.0
CG1 B:ILE146 4.1 67.1 1.0
CD1 B:ILE120 4.2 51.2 1.0
C2 B:RB7506 4.2 57.2 0.8
C4 B:RB7506 4.2 57.9 0.8
H2 B:RB7507 4.2 81.1 0.7
CD B:GLU117 4.2 72.9 1.0
H16 B:RB7506 4.2 73.6 0.8
CE2 B:TYR116 4.4 50.7 1.0
CD2 B:TYR116 4.4 49.6 1.0
C7 B:RB7507 4.5 70.0 0.7
N B:GLU117 4.5 58.2 1.0
C6 B:RB7507 4.6 66.1 0.7
C3 B:RB7506 4.7 56.7 0.8
C2 B:RB7507 4.7 62.5 0.7
H12 B:RB7507 4.7 92.3 0.7
C B:GLU117 4.8 62.6 1.0
C1 B:RB7507 4.9 64.2 0.7
O B:GLU117 5.0 62.4 1.0
N B:RB7507 5.0 77.0 0.7

Bromine binding site 7 out of 14 in 8cfo

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Bromine binding site 7 out of 14 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br507

b:75.8
occ:0.72
 BR B:RB7507 0.0 75.8 0.7
C6 B:RB7507 1.9 66.1 0.7
C5 B:RB7507 2.9 67.6 0.7
H16 B:RB7507 2.9 81.2 0.7
C1 B:RB7507 2.9 64.2 0.7
H2 B:RB7507 3.0 81.1 0.7
C B:RB7507 3.2 67.7 0.7
H17 B:RB7507 3.2 81.2 0.7
CG1 B:ILE146 3.7 67.1 1.0
CA B:ILE146 4.0 59.8 1.0
C4 B:RB7507 4.2 69.6 0.7
C2 B:RB7507 4.2 62.5 0.7
CB B:LYS149 4.2 72.0 1.0
H15 B:RB7507 4.3 81.2 0.7
CB B:ILE146 4.3 57.6 1.0
CG2 B:ILE146 4.4 60.0 1.0
CD B:LYS149 4.5 83.9 1.0
O B:GLU145 4.6 58.0 1.0
CB B:LYS150 4.6 66.3 1.0
N B:ILE146 4.6 57.1 1.0
CG B:GLU145 4.6 61.7 1.0
H2 B:RB7506 4.7 71.7 0.8
C3 B:RB7507 4.7 65.7 0.7
C B:GLU145 4.9 58.5 1.0
CD1 B:ILE146 4.9 68.3 1.0
O B:ILE146 4.9 58.8 1.0
N B:LYS150 4.9 67.2 1.0
CG B:LYS149 5.0 73.1 1.0
C B:ILE146 5.0 61.7 1.0

Bromine binding site 8 out of 14 in 8cfo

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Bromine binding site 8 out of 14 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br510

b:68.0
occ:0.63
 BR C:RB7510 0.0 68.0 0.6
C6 C:RB7510 1.9 56.2 0.6
C1 C:RB7510 2.8 52.7 0.6
C5 C:RB7510 2.9 57.4 0.6
C C:RB7510 3.0 50.0 0.6
N C:LEU41 3.7 47.4 1.0
CG C:GLU434 3.8 47.2 1.0
C C:GLY40 3.9 49.9 1.0
O C:ALA37 3.9 44.1 1.0
CD2 C:LEU41 4.1 48.2 1.0
CA C:GLY40 4.1 49.5 1.0
CG C:LEU41 4.1 49.5 1.0
C2 C:RB7510 4.2 53.0 0.6
C4 C:RB7510 4.2 62.6 0.6
CA C:LEU41 4.4 48.0 1.0
CD C:GLU434 4.4 47.9 1.0
O C:GLY40 4.4 50.6 1.0
C3 C:RB7510 4.7 59.3 0.6
CA C:ALA37 4.8 43.1 1.0
C C:ALA37 4.8 44.1 1.0
OE2 C:GLU434 4.9 48.7 1.0
CB C:LEU41 4.9 45.3 1.0
CB C:GLU434 4.9 40.5 1.0
OE1 C:GLU434 4.9 47.9 1.0

Bromine binding site 9 out of 14 in 8cfo

Go back to Bromine Binding Sites List in 8cfo
Bromine binding site 9 out of 14 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br511

b:75.0
occ:0.75
 BR C:RB7511 0.0 75.0 0.8
C6 C:RB7511 1.9 54.8 0.8
C1 C:RB7511 2.9 52.6 0.8
C5 C:RB7511 2.9 53.3 0.8
C C:RB7511 3.1 49.3 0.8
CG C:HIS400 3.5 53.5 1.0
CD C:PRO424 3.6 41.5 1.0
CD2 C:HIS400 3.6 49.6 1.0
CD2 C:LEU423 3.8 53.2 1.0
CB C:HIS400 3.8 47.2 1.0
CD1 C:LEU427 3.9 43.0 1.0
ND1 C:HIS400 3.9 56.2 1.0
CG C:PRO424 4.0 43.5 1.0
NE2 C:HIS400 4.1 50.7 1.0
C2 C:RB7511 4.2 60.3 0.8
C4 C:RB7511 4.2 58.0 0.8
CE1 C:HIS400 4.2 55.1 1.0
O C:HOH795 4.4 39.6 1.0
C3 C:RB7511 4.7 59.6 0.8
N C:PRO424 4.9 41.7 1.0
CA C:LEU423 5.0 42.2 1.0

Bromine binding site 10 out of 14 in 8cfo

Go back to Bromine Binding Sites List in 8cfo
Bromine binding site 10 out of 14 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment F04 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br512

b:75.4
occ:0.72
 BR C:RB7512 0.0 75.4 0.7
C6 C:RB7512 1.9 74.2 0.7
C5 C:RB7512 2.9 74.6 0.7
C1 C:RB7512 2.9 71.4 0.7
H2 C:RB7512 2.9 89.4 0.7
H15 C:RB7512 3.0 88.9 0.7
H16 C:RB7512 3.1 88.9 0.7
C C:RB7512 3.2 74.1 0.7
CB C:LYS149 3.9 58.3 1.0
CG C:LYS149 4.0 61.3 1.0
CA C:ILE146 4.0 55.6 1.0
C4 C:RB7512 4.2 73.4 0.7
C2 C:RB7512 4.2 72.7 0.7
O C:GLU145 4.2 55.6 1.0
CG1 C:ILE146 4.3 65.0 1.0
H17 C:RB7512 4.3 88.9 0.7
CG2 C:ILE146 4.4 57.8 1.0
CB C:ILE146 4.5 54.4 1.0
H2 C:RB7513 4.5 80.1 0.7
CG C:GLU145 4.5 63.8 1.0
N C:ILE146 4.6 53.1 1.0
C C:GLU145 4.6 53.9 1.0
CD C:LYS149 4.7 64.8 1.0
C3 C:RB7512 4.7 75.7 0.7
NZ C:LYS149 4.9 72.3 1.0
CB C:LYS150 4.9 58.7 1.0
H1 C:RB7512 5.0 88.0 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 F04 To Be Published.
Page generated: Thu Jul 11 04:58:33 2024

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