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Fluorine in PDB 4d43: Crystal Structure of S. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol

Enzymatic activity of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol

All present enzymatic activity of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol:
1.3.1.10;

Protein crystallography data

The structure of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol, PDB code: 4d43 was solved by 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) 40.68 / 2.15
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 89.180, 94.880, 94.900, 98.45, 111.49, 97.30
R / Rfree (%) 17.041 / 23.031

Other elements in 4d43:

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

Chlorine (Cl) 8 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol (pdb code 4d43). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol, PDB code: 4d43:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 4d43

Go back to Fluorine Binding Sites List in 4d43
Fluorine binding site 1 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol


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. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1259

b:19.2
occ:1.00
F A:9W71259 0.0 19.2 1.0
C13 A:9W71259 1.3 15.9 1.0
C12 A:9W71259 2.3 16.8 1.0
C2 A:9W71259 2.4 14.1 1.0
C1 A:9W71259 2.9 12.4 1.0
O7N A:NAP1258 2.9 16.6 1.0
CE1 A:PHE204 3.1 19.2 1.0
CB A:ALA198 3.2 20.3 1.0
C7N A:NAP1258 3.3 17.4 1.0
CA A:ALA198 3.4 20.9 1.0
C A:9W71259 3.4 13.5 1.0
N7N A:NAP1258 3.5 16.6 1.0
C5 A:9W71259 3.6 15.8 1.0
C3 A:9W71259 3.6 13.4 1.0
CD1 A:PHE204 3.6 21.8 1.0
C4 A:9W71259 4.1 16.2 1.0
CZ A:PHE204 4.1 19.9 1.0
CG2 A:VAL201 4.2 21.9 1.0
C3N A:NAP1258 4.2 16.3 1.0
N A:ALA198 4.2 20.3 1.0
O A:ILE193 4.4 13.7 1.0
O A:ALA198 4.4 25.3 1.0
C A:ALA198 4.4 23.9 1.0
CB A:VAL201 4.6 23.6 1.0
O1 A:9W71259 4.8 20.8 1.0
C4N A:NAP1258 4.8 18.9 1.0
CG A:PHE204 4.8 24.6 1.0
C2N A:NAP1258 4.9 15.1 1.0
C A:SER197 5.0 20.8 1.0
N A:ILE193 5.0 14.7 1.0

Fluorine binding site 2 out of 8 in 4d43

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Fluorine binding site 2 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol


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. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1259

b:21.6
occ:1.00
F B:9W71259 0.0 21.6 1.0
C13 B:9W71259 1.3 15.5 1.0
C12 B:9W71259 2.3 16.2 1.0
C2 B:9W71259 2.3 19.1 1.0
C1 B:9W71259 2.8 17.1 1.0
O7N B:NAP1258 3.1 17.8 1.0
CB B:ALA198 3.2 17.8 1.0
CA B:ALA198 3.3 20.0 1.0
C7N B:NAP1258 3.4 17.4 1.0
CE2 B:PHE204 3.4 18.1 1.0
C B:9W71259 3.5 16.2 1.0
CD2 B:PHE204 3.5 19.7 1.0
C5 B:9W71259 3.6 18.9 1.0
C3 B:9W71259 3.6 22.4 1.0
N7N B:NAP1258 3.8 19.2 1.0
C4 B:9W71259 4.1 23.0 1.0
CG2 B:VAL201 4.2 16.1 1.0
C3N B:NAP1258 4.2 13.9 1.0
N B:ALA198 4.2 18.5 1.0
O B:ALA198 4.4 25.3 1.0
O B:ILE193 4.4 19.5 1.0
C B:ALA198 4.4 22.6 1.0
CZ B:PHE204 4.5 16.6 1.0
CB B:VAL201 4.6 17.0 1.0
CG B:PHE204 4.7 24.2 1.0
O1 B:9W71259 4.7 20.9 1.0
O B:SER197 4.8 19.0 1.0
C4N B:NAP1258 4.8 19.2 1.0
C B:SER197 4.8 18.4 1.0
C2N B:NAP1258 4.9 15.5 1.0

Fluorine binding site 3 out of 8 in 4d43

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Fluorine binding site 3 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol


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. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1259

b:22.0
occ:1.00
F C:9W71259 0.0 22.0 1.0
C13 C:9W71259 1.3 15.2 1.0
C12 C:9W71259 2.3 18.4 1.0
C2 C:9W71259 2.3 19.9 1.0
C1 C:9W71259 2.9 12.9 1.0
O7N C:NAP1258 3.1 23.5 1.0
CE1 C:PHE204 3.1 21.9 1.0
CB C:ALA198 3.3 23.3 1.0
CA C:ALA198 3.3 23.8 1.0
C7N C:NAP1258 3.4 20.6 1.0
C C:9W71259 3.4 13.2 1.0
CD1 C:PHE204 3.5 25.7 1.0
C5 C:9W71259 3.6 20.2 1.0
C3 C:9W71259 3.6 20.0 1.0
N7N C:NAP1258 3.7 13.5 1.0
CG2 C:VAL201 4.0 24.7 1.0
C4 C:9W71259 4.1 19.9 1.0
CZ C:PHE204 4.1 22.3 1.0
N C:ALA198 4.2 23.4 1.0
C3N C:NAP1258 4.2 17.5 1.0
O C:ILE193 4.4 18.0 1.0
O C:ALA198 4.4 26.9 1.0
C C:ALA198 4.4 26.2 1.0
CB C:VAL201 4.6 26.3 1.0
CG C:PHE204 4.6 29.0 1.0
O1 C:9W71259 4.8 20.2 1.0
O C:SER197 4.9 25.8 1.0
C C:SER197 4.9 23.9 1.0
C2N C:NAP1258 4.9 18.6 1.0
C4N C:NAP1258 4.9 21.1 1.0

Fluorine binding site 4 out of 8 in 4d43

Go back to Fluorine Binding Sites List in 4d43
Fluorine binding site 4 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1258

b:24.7
occ:1.00
F D:9W71258 0.0 24.7 1.0
C13 D:9W71258 1.3 17.3 1.0
C12 D:9W71258 2.3 21.3 1.0
C2 D:9W71258 2.3 16.5 1.0
C1 D:9W71258 2.9 15.3 1.0
CE1 D:PHE204 3.1 16.4 1.0
O7N D:NAP1257 3.2 21.0 1.0
CB D:ALA198 3.3 21.2 1.0
CA D:ALA198 3.4 22.9 1.0
C D:9W71258 3.4 16.2 1.0
C7N D:NAP1257 3.5 21.1 1.0
CD1 D:PHE204 3.5 19.0 1.0
C5 D:9W71258 3.6 20.3 1.0
C3 D:9W71258 3.6 16.5 1.0
N7N D:NAP1257 3.7 19.6 1.0
C4 D:9W71258 4.1 16.9 1.0
CZ D:PHE204 4.2 20.0 1.0
N D:ALA198 4.2 22.9 1.0
CG2 D:VAL201 4.2 25.0 1.0
O D:ILE193 4.3 15.8 1.0
C3N D:NAP1257 4.4 20.9 1.0
C D:ALA198 4.6 25.9 1.0
CB D:VAL201 4.6 25.8 1.0
O D:ALA198 4.6 26.9 1.0
O1 D:9W71258 4.7 20.2 1.0
CG D:PHE204 4.8 27.0 1.0
C D:SER197 4.9 23.1 1.0
O D:SER197 5.0 21.3 1.0
N D:ILE193 5.0 15.4 1.0
C4N D:NAP1257 5.0 18.9 1.0

Fluorine binding site 5 out of 8 in 4d43

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Fluorine binding site 5 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F1259

b:19.9
occ:1.00
F E:9W71259 0.0 19.9 1.0
C13 E:9W71259 1.3 19.4 1.0
C12 E:9W71259 2.3 17.2 1.0
C2 E:9W71259 2.3 15.7 1.0
C1 E:9W71259 2.9 16.5 1.0
O7N E:NAP1258 2.9 23.3 1.0
CE1 E:PHE204 3.1 17.3 1.0
CB E:ALA198 3.3 20.6 1.0
C7N E:NAP1258 3.4 16.2 1.0
CA E:ALA198 3.4 21.8 1.0
C E:9W71259 3.4 16.7 1.0
CD1 E:PHE204 3.5 18.8 1.0
C5 E:9W71259 3.6 19.2 1.0
C3 E:9W71259 3.6 15.1 1.0
N7N E:NAP1258 3.6 14.7 1.0
C4 E:9W71259 4.1 18.8 1.0
CZ E:PHE204 4.2 20.3 1.0
N E:ALA198 4.2 20.6 1.0
C3N E:NAP1258 4.3 17.6 1.0
CG2 E:VAL201 4.3 21.5 1.0
O E:ALA198 4.4 26.9 1.0
C E:ALA198 4.5 24.3 1.0
O E:ILE193 4.5 14.6 1.0
CB E:VAL201 4.7 22.6 1.0
CG E:PHE204 4.7 20.7 1.0
O1 E:9W71259 4.7 21.5 1.0
C4N E:NAP1258 4.9 13.5 1.0
O E:SER197 4.9 20.9 1.0
C E:SER197 4.9 22.4 1.0
C2N E:NAP1258 5.0 18.9 1.0

Fluorine binding site 6 out of 8 in 4d43

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Fluorine binding site 6 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F1259

b:23.9
occ:1.00
F F:9W71259 0.0 23.9 1.0
C13 F:9W71259 1.3 18.1 1.0
C12 F:9W71259 2.3 17.8 1.0
C2 F:9W71259 2.3 17.9 1.0
C1 F:9W71259 2.9 14.2 1.0
O7N F:NAP1258 3.1 19.7 1.0
CB F:ALA198 3.2 21.7 1.0
CE2 F:PHE204 3.3 21.0 1.0
CA F:ALA198 3.3 22.4 1.0
C7N F:NAP1258 3.4 19.0 1.0
CD2 F:PHE204 3.5 25.1 1.0
C F:9W71259 3.5 13.0 1.0
C5 F:9W71259 3.6 17.2 1.0
C3 F:9W71259 3.6 23.6 1.0
N7N F:NAP1258 3.7 16.1 1.0
CG2 F:VAL201 4.0 24.9 1.0
C4 F:9W71259 4.1 24.2 1.0
N F:ALA198 4.2 21.7 1.0
C3N F:NAP1258 4.2 17.9 1.0
CZ F:PHE204 4.4 21.7 1.0
O F:ILE193 4.4 17.1 1.0
C F:ALA198 4.4 24.6 1.0
O F:ALA198 4.4 26.0 1.0
CB F:VAL201 4.6 25.7 1.0
CG F:PHE204 4.7 27.2 1.0
C4N F:NAP1258 4.7 15.1 1.0
O1 F:9W71259 4.7 19.0 1.0
O F:SER197 4.8 23.1 1.0
C F:SER197 4.8 22.1 1.0
OG1 F:THR195 5.0 20.1 1.0
C2N F:NAP1258 5.0 16.1 1.0

Fluorine binding site 7 out of 8 in 4d43

Go back to Fluorine Binding Sites List in 4d43
Fluorine binding site 7 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F1260

b:22.8
occ:1.00
F G:9W71260 0.0 22.8 1.0
C13 G:9W71260 1.3 18.9 1.0
C12 G:9W71260 2.3 22.4 1.0
C2 G:9W71260 2.3 20.1 1.0
C1 G:9W71260 2.9 18.1 1.0
O7N G:NAP1259 3.1 23.6 1.0
CE2 G:PHE204 3.3 27.6 1.0
C7N G:NAP1259 3.3 20.7 1.0
CB G:ALA198 3.4 29.9 1.0
CA G:ALA198 3.4 31.0 1.0
CD2 G:PHE204 3.5 28.9 1.0
C G:9W71260 3.5 18.8 1.0
N7N G:NAP1259 3.6 24.0 1.0
C5 G:9W71260 3.6 24.3 1.0
C3 G:9W71260 3.6 25.4 1.0
C4 G:9W71260 4.1 26.1 1.0
C3N G:NAP1259 4.1 21.0 1.0
CG2 G:VAL201 4.2 32.9 1.0
N G:ALA198 4.2 31.2 1.0
O G:ILE193 4.4 14.6 1.0
CZ G:PHE204 4.4 27.7 1.0
C G:ALA198 4.5 33.0 1.0
O G:ALA198 4.5 33.4 1.0
CB G:VAL201 4.7 33.6 1.0
CG G:PHE204 4.7 31.3 1.0
O1 G:9W71260 4.7 29.2 1.0
C4N G:NAP1259 4.7 17.6 1.0
C2N G:NAP1259 4.9 19.2 1.0
C G:SER197 4.9 32.4 1.0
N G:ILE193 4.9 13.7 1.0
OG1 G:THR195 5.0 28.6 1.0

Fluorine binding site 8 out of 8 in 4d43

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Fluorine binding site 8 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 2-(2-Chloro-4-Nitrophenoxy)-5-Ethyl-4-Fluorophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F1259

b:30.9
occ:1.00
F H:9W71259 0.0 30.9 1.0
C13 H:9W71259 1.3 24.2 1.0
C12 H:9W71259 2.3 24.5 1.0
C2 H:9W71259 2.4 23.7 1.0
C1 H:9W71259 2.9 22.0 1.0
O7N H:NAP1257 3.1 22.4 1.0
CE1 H:PHE204 3.2 25.9 1.0
C H:9W71259 3.3 23.3 1.0
CB H:ALA198 3.3 30.5 1.0
CA H:ALA198 3.4 31.5 1.0
C7N H:NAP1257 3.5 23.2 1.0
C5 H:9W71259 3.6 21.6 1.0
C3 H:9W71259 3.6 21.3 1.0
CD1 H:PHE204 3.6 30.4 1.0
N7N H:NAP1257 3.7 23.7 1.0
CG2 H:VAL201 4.0 31.7 1.0
C4 H:9W71259 4.1 21.9 1.0
CZ H:PHE204 4.3 29.3 1.0
N H:ALA198 4.3 32.3 1.0
C3N H:NAP1257 4.4 20.7 1.0
O H:ILE193 4.4 22.1 1.0
C H:ALA198 4.5 34.8 1.0
O H:ALA198 4.5 34.6 1.0
CB H:VAL201 4.6 34.0 1.0
O1 H:9W71259 4.7 21.4 1.0
CG H:PHE204 4.9 30.6 1.0
C4N H:NAP1257 4.9 17.7 1.0
O H:SER197 4.9 34.8 1.0
C H:SER197 5.0 33.9 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: Sun Dec 13 12:01:01 2020

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