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Bromine in PDB 4d46: Crystal Structure of E. Coli Fabi in Complex with Nad and 5- Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile

Enzymatic activity of Crystal Structure of E. Coli Fabi in Complex with Nad and 5- Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile

All present enzymatic activity of Crystal Structure of E. Coli Fabi in Complex with Nad and 5- Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of E. Coli Fabi in Complex with Nad and 5- Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile, PDB code: 4d46 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) 68.54 / 2.00
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 79.144, 79.144, 322.316, 90.00, 90.00, 120.00
R / Rfree (%) 16.563 / 20.643

Other elements in 4d46:

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

Chlorine (Cl) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of E. Coli Fabi in Complex with Nad and 5- Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile (pdb code 4d46). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of E. Coli Fabi in Complex with Nad and 5- Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile, PDB code: 4d46:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 4d46

Go back to Bromine Binding Sites List in 4d46
Bromine binding site 1 out of 2 in the Crystal Structure of E. Coli Fabi in Complex with Nad 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 E. Coli Fabi in Complex with Nad and 5- Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1259

b:57.9
occ:1.00
 BR1 A:J471259 0.0 57.9 1.0
C4 A:J471259 1.9 47.4 1.0
C3 A:J471259 2.8 37.1 1.0
C5 A:J471259 2.9 35.6 1.0
O A:ALA95 3.2 29.2 1.0
O A:HOH2086 3.3 36.8 1.0
N A:ALA95 3.4 32.0 1.0
CD1 A:LEU100 3.5 44.9 1.0
C A:ALA95 4.1 31.4 1.0
C2 A:J471259 4.1 38.3 1.0
C6 A:J471259 4.1 37.0 1.0
CA A:ALA95 4.2 30.7 1.0
C A:PHE94 4.3 32.5 1.0
CA A:PHE94 4.3 31.6 1.0
CB A:ALA95 4.3 25.9 1.0
CG A:LEU100 4.6 41.2 1.0
C7 A:J471259 4.6 34.6 1.0
CG A:MET159 4.7 30.4 1.0
CD1 A:PHE94 4.7 33.3 1.0
SD A:MET159 4.9 34.9 1.0
CD2 A:LEU100 5.0 37.2 1.0

Bromine binding site 2 out of 2 in 4d46

Go back to Bromine Binding Sites List in 4d46
Bromine binding site 2 out of 2 in the Crystal Structure of E. Coli Fabi in Complex with Nad 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 E. Coli Fabi in Complex with Nad and 5- Bromo-2-(4-Chloro-2-Hydroxyphenoxy)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1258

b:71.5
occ:1.00
 BR1 B:J471258 0.0 71.5 1.0
C4 B:J471258 1.9 58.5 1.0
C3 B:J471258 2.8 52.0 1.0
C5 B:J471258 2.9 51.2 1.0
O B:ALA95 3.3 38.6 1.0
N B:ALA95 3.5 41.8 1.0
CD1 B:LEU100 3.6 56.6 1.0
C2 B:J471258 4.1 50.2 1.0
C6 B:J471258 4.1 43.9 1.0
C B:ALA95 4.2 41.3 1.0
CA B:ALA95 4.2 40.7 1.0
C B:PHE94 4.3 41.7 1.0
CB B:ALA95 4.4 37.9 1.0
CA B:PHE94 4.4 41.3 1.0
C7 B:J471258 4.6 45.7 1.0
CD1 B:PHE94 4.7 45.2 1.0
CG B:LEU100 4.8 51.2 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: Wed Jul 10 21:00:22 2024

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