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Chlorine 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:

Bromine (Br) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4d46

Go back to Chlorine Binding Sites List in 4d46
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1259

b:38.0
occ:1.00
CL1 A:J471259 0.0 38.0 1.0
C12 A:J471259 1.7 39.0 1.0
C11 A:J471259 2.7 31.8 1.0
C13 A:J471259 2.7 39.3 1.0
CE1 A:TYR146 3.5 28.6 1.0
CZ A:TYR146 3.6 35.4 1.0
O7N A:NAD1258 3.6 34.9 1.0
C4N A:NAD1258 3.8 29.2 1.0
CB A:PRO191 3.8 34.4 1.0
CD1 A:TYR146 3.9 25.6 1.0
C10 A:J471259 3.9 36.2 1.0
C9 A:J471259 4.0 38.1 1.0
CE2 A:TYR146 4.0 26.8 1.0
CA A:PRO191 4.0 34.5 1.0
OH A:TYR146 4.0 39.5 1.0
C3N A:NAD1258 4.1 33.7 1.0
C7N A:NAD1258 4.2 34.0 1.0
CG A:TYR146 4.2 28.3 1.0
CD2 A:TYR146 4.3 30.1 1.0
C8 A:J471259 4.5 35.1 1.0
C5N A:NAD1258 4.5 33.1 1.0
N A:PRO191 4.6 33.1 1.0
CG A:PRO191 4.8 39.5 1.0

Chlorine binding site 2 out of 2 in 4d46

Go back to Chlorine Binding Sites List in 4d46
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1258

b:49.1
occ:1.00
CL1 B:J471258 0.0 49.1 1.0
C12 B:J471258 1.7 50.0 1.0
C13 B:J471258 2.7 47.1 1.0
C11 B:J471258 2.7 48.1 1.0
CE1 B:TYR146 3.5 46.0 1.0
CZ B:TYR146 3.5 44.7 1.0
O7N B:NAD1257 3.6 49.2 1.0
CE2 B:PHE203 3.8 0.4 1.0
CD1 B:TYR146 3.8 34.9 1.0
CE2 B:TYR146 3.9 41.5 1.0
OH B:TYR146 3.9 47.5 1.0
C4N B:NAD1257 4.0 48.5 1.0
C9 B:J471258 4.0 48.0 1.0
C10 B:J471258 4.0 48.2 1.0
CB B:PRO191 4.1 60.6 1.0
CD2 B:TYR146 4.2 35.4 1.0
CA B:PRO191 4.2 60.0 1.0
CG B:TYR146 4.2 36.4 1.0
C3N B:NAD1257 4.3 47.1 1.0
C7N B:NAD1257 4.3 48.0 1.0
CD1 B:ILE200 4.3 0.4 1.0
CD2 B:PHE203 4.4 0.2 1.0
C8 B:J471258 4.5 47.9 1.0
C5N B:NAD1257 4.7 41.5 1.0
CZ B:PHE203 4.9 0.3 1.0
N B:PRO191 4.9 59.6 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 10:31:12 2020

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