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Bromine in PDB 4d45: Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile

Enzymatic activity of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile

All present enzymatic activity of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile:
1.3.1.10; 1.3.1.39;

Protein crystallography data

The structure of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile, PDB code: 4d45 was solved by M.Tareilus, J.Schiebel, A.Chang, P.J.Tonge, C.A.Sotriffer, C.Kisker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.58 / 2.15
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 90.077, 95.168, 95.200, 98.43, 97.53, 111.47
R / Rfree (%) 17.417 / 22.679

Other elements in 4d45:

The structure of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile also contains other interesting chemical elements:

Chlorine (Cl) 8 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile (pdb code 4d45). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile, PDB code: 4d45:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 4d45

Go back to Bromine Binding Sites List in 4d45
Bromine binding site 1 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile


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. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1258

b:44.9
occ:1.00
BR1 A:J471258 0.0 44.9 1.0
C4 A:J471258 1.9 35.0 1.0
C3 A:J471258 2.8 31.4 1.0
C5 A:J471258 2.8 30.1 1.0
O A:ALA97 3.1 29.8 1.0
N A:ALA97 3.4 29.4 1.0
CD1 A:LEU102 3.5 41.9 1.0
O A:HOH2065 3.7 36.2 1.0
C A:ALA97 4.0 29.0 1.0
CA A:ALA97 4.1 28.2 1.0
CB A:ALA97 4.1 25.7 1.0
C2 A:J471258 4.1 29.6 1.0
C6 A:J471258 4.1 29.2 1.0
C A:PHE96 4.2 28.1 1.0
CE A:MET160 4.3 29.9 1.0
CA A:PHE96 4.4 27.1 1.0
C7 A:J471258 4.6 29.1 1.0
CG A:LEU102 4.7 38.6 1.0
O A:HOH2064 4.8 16.9 1.0
O A:HOH2028 4.9 41.4 1.0
CD1 A:PHE96 4.9 31.0 1.0
CA A:GLY200 5.0 35.7 1.0

Bromine binding site 2 out of 8 in 4d45

Go back to Bromine Binding Sites List in 4d45
Bromine binding site 2 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile


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. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1258

b:48.4
occ:1.00
BR1 B:J471258 0.0 48.4 1.0
C4 B:J471258 1.9 38.2 1.0
C5 B:J471258 2.8 32.8 1.0
C3 B:J471258 2.8 36.7 1.0
O B:ALA97 3.2 30.2 1.0
N B:ALA97 3.5 29.7 1.0
CD1 B:LEU102 3.5 26.8 1.0
C B:ALA97 4.0 30.4 1.0
O B:HOH2074 4.1 40.7 1.0
CB B:ALA97 4.1 28.2 1.0
CA B:ALA97 4.1 29.6 1.0
C6 B:J471258 4.1 33.5 1.0
C2 B:J471258 4.1 30.6 1.0
C B:PHE96 4.3 27.4 1.0
CE B:MET160 4.4 32.7 1.0
CA B:PHE96 4.4 28.1 1.0
C7 B:J471258 4.6 28.6 1.0
CG B:LEU102 4.8 32.2 1.0
CD1 B:PHE96 4.9 30.3 1.0

Bromine binding site 3 out of 8 in 4d45

Go back to Bromine Binding Sites List in 4d45
Bromine binding site 3 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile


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. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br1258

b:48.0
occ:1.00
BR1 C:J471258 0.0 48.0 1.0
C4 C:J471258 1.9 40.5 1.0
C3 C:J471258 2.8 39.5 1.0
C5 C:J471258 2.8 35.6 1.0
O C:ALA97 3.1 26.8 1.0
N C:ALA97 3.6 29.9 1.0
CD1 C:LEU102 3.6 36.2 1.0
C C:ALA97 4.0 30.1 1.0
C2 C:J471258 4.1 36.5 1.0
C6 C:J471258 4.1 37.0 1.0
O C:HOH2078 4.3 48.9 1.0
CA C:ALA97 4.3 30.1 1.0
C C:PHE96 4.4 29.6 1.0
CB C:ALA97 4.5 30.6 1.0
CA C:PHE96 4.5 27.9 1.0
CE C:MET160 4.6 35.3 1.0
C7 C:J471258 4.7 35.0 1.0
CD1 C:PHE96 4.8 22.3 1.0
CA C:GLY200 4.9 38.1 1.0
O C:SER197 4.9 30.3 1.0
CG C:LEU102 5.0 41.7 1.0

Bromine binding site 4 out of 8 in 4d45

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Bromine binding site 4 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile


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. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br1258

b:60.6
occ:1.00
BR1 D:J471258 0.0 60.6 1.0
C4 D:J471258 1.9 50.6 1.0
C3 D:J471258 2.8 46.3 1.0
C5 D:J471258 2.8 42.8 1.0
O D:ALA97 3.3 44.4 1.0
N D:ALA97 3.4 36.8 1.0
CD1 D:LEU102 3.6 61.5 1.0
C D:ALA97 4.0 41.8 1.0
CA D:ALA97 4.1 38.5 1.0
C2 D:J471258 4.1 44.0 1.0
C6 D:J471258 4.1 40.8 1.0
CE D:MET160 4.2 40.1 1.0
CB D:ALA97 4.3 35.2 1.0
C D:PHE96 4.3 35.6 1.0
CA D:PHE96 4.4 35.4 1.0
C7 D:J471258 4.7 44.6 1.0
CD1 D:PHE96 4.7 36.3 1.0
CG D:LEU102 4.9 62.8 1.0

Bromine binding site 5 out of 8 in 4d45

Go back to Bromine Binding Sites List in 4d45
Bromine binding site 5 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile


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. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br1258

b:45.1
occ:1.00
BR1 E:J471258 0.0 45.1 1.0
C4 E:J471258 1.9 35.1 1.0
C3 E:J471258 2.8 32.7 1.0
C5 E:J471258 2.8 34.8 1.0
O E:ALA97 3.2 25.8 1.0
N E:ALA97 3.4 25.3 1.0
CD1 E:LEU102 3.5 38.1 1.0
C E:ALA97 4.0 25.8 1.0
C2 E:J471258 4.1 29.5 1.0
C6 E:J471258 4.1 29.9 1.0
CA E:ALA97 4.2 25.4 1.0
C E:PHE96 4.3 24.5 1.0
CA E:PHE96 4.3 25.2 1.0
CB E:ALA97 4.4 24.4 1.0
CE E:MET160 4.4 35.2 1.0
C7 E:J471258 4.7 30.8 1.0
CG E:LEU102 4.7 43.3 1.0
O E:HOH2044 4.8 16.1 1.0
CD1 E:PHE96 4.8 31.1 1.0

Bromine binding site 6 out of 8 in 4d45

Go back to Bromine Binding Sites List in 4d45
Bromine binding site 6 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile


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. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br1258

b:49.3
occ:1.00
BR1 F:J471258 0.0 49.3 1.0
C4 F:J471258 1.9 40.1 1.0
C3 F:J471258 2.8 35.7 1.0
C5 F:J471258 2.8 31.2 1.0
O F:ALA97 3.0 29.2 1.0
CD1 F:LEU102 3.3 40.6 1.0
N F:ALA97 3.4 28.7 1.0
C F:ALA97 3.9 30.8 1.0
CA F:ALA97 4.0 29.8 1.0
CB F:ALA97 4.1 26.4 1.0
C2 F:J471258 4.1 34.4 1.0
C6 F:J471258 4.1 29.8 1.0
CE F:MET160 4.3 39.7 1.0
C F:PHE96 4.3 27.9 1.0
CA F:PHE96 4.4 28.8 1.0
C7 F:J471258 4.6 28.9 1.0
CG F:LEU102 4.7 38.5 1.0
CD1 F:PHE96 4.8 33.1 1.0
CA F:GLY200 5.0 30.1 1.0

Bromine binding site 7 out of 8 in 4d45

Go back to Bromine Binding Sites List in 4d45
Bromine binding site 7 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile


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. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br1258

b:50.1
occ:1.00
BR1 G:J471258 0.0 50.1 1.0
C4 G:J471258 1.9 41.0 1.0
C3 G:J471258 2.8 39.5 1.0
C5 G:J471258 2.8 38.2 1.0
O G:ALA97 3.0 30.6 1.0
N G:ALA97 3.6 29.1 1.0
CD1 G:LEU102 3.6 37.4 1.0
C G:ALA97 4.0 31.9 1.0
C2 G:J471258 4.1 36.5 1.0
C6 G:J471258 4.1 34.6 1.0
CA G:ALA97 4.2 30.8 1.0
CB G:ALA97 4.3 29.4 1.0
CE G:MET160 4.4 31.7 1.0
C G:PHE96 4.4 29.8 1.0
CA G:PHE96 4.4 29.5 1.0
C7 G:J471258 4.6 34.2 1.0
CD2 G:PHE96 4.8 27.8 1.0
O G:HOH2067 4.9 16.9 1.0
O G:SER197 4.9 32.3 1.0
CG G:LEU102 5.0 45.7 1.0

Bromine binding site 8 out of 8 in 4d45

Go back to Bromine Binding Sites List in 4d45
Bromine binding site 8 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile


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. Aureus Fabi in Complex with Nadp and 5-Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br1258

b:63.7
occ:1.00
BR1 H:J471258 0.0 63.7 1.0
C4 H:J471258 1.9 52.7 1.0
C3 H:J471258 2.8 49.9 1.0
C5 H:J471258 2.8 47.7 1.0
O H:ALA97 3.4 40.6 1.0
CD1 H:LEU102 3.5 60.3 1.0
N H:ALA97 3.5 36.9 1.0
C H:ALA97 4.0 41.3 1.0
C6 H:J471258 4.1 44.9 1.0
C2 H:J471258 4.1 44.6 1.0
CA H:ALA97 4.2 38.5 1.0
CE H:MET160 4.4 40.7 1.0
CB H:ALA97 4.4 37.0 1.0
C H:PHE96 4.5 36.1 1.0
CG H:MET99 4.5 71.2 1.0
CA H:PHE96 4.5 36.2 1.0
C7 H:J471258 4.7 42.2 1.0
CD1 H:PHE96 4.7 41.5 1.0
CE H:MET99 4.7 86.6 1.0
CG H:LEU102 4.9 62.4 1.0

Reference:

J.Schiebel, A.Chang, B.Merget, G.R.Bommineni, W.Yu, L.A.Spagnuolo, M.V.Baxter, M.Tareilus, P.J.Tonge, C.Kisker, C.A.Sotriffer. An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction. Biochemistry 2015.
ISSN: ESSN 1520-4995
PubMed: 25706582
DOI: 10.1021/BI5014358
Page generated: Sat Dec 12 02:18:53 2020

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