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Chlorine 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:

Fluorine (F) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 8 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4d43

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Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1259

b:23.8
occ:1.00
CL A:9W71259 0.0 23.8 1.0
C11 A:9W71259 1.7 22.9 1.0
C10 A:9W71259 2.7 22.2 1.0
C6 A:9W71259 2.7 18.1 1.0
O1 A:9W71259 2.9 20.8 1.0
OG A:SER197 3.3 18.7 1.0
CB A:SER197 3.3 18.5 1.0
O5D A:NAP1258 3.4 20.6 1.0
C2D A:NAP1258 3.5 17.1 1.0
C3D A:NAP1258 3.5 20.4 1.0
O A:ALA95 3.6 13.8 1.0
C5B A:NAP1258 3.7 25.4 1.0
O2D A:NAP1258 3.9 13.3 1.0
CB A:ALA95 3.9 11.1 1.0
C9 A:9W71259 4.0 23.2 1.0
C7 A:9W71259 4.0 21.8 1.0
O3 A:NAP1258 4.0 20.8 1.0
C A:ALA95 4.0 13.5 1.0
N A:ALA95 4.1 11.7 1.0
CA A:ALA95 4.2 12.9 1.0
C5D A:NAP1258 4.2 19.4 1.0
C5 A:9W71259 4.3 15.8 1.0
PN A:NAP1258 4.4 17.9 1.0
C4D A:NAP1258 4.5 19.5 1.0
C8 A:9W71259 4.5 21.4 1.0
O5B A:NAP1258 4.5 23.7 1.0
O3D A:NAP1258 4.6 18.1 1.0
O1N A:NAP1258 4.7 16.2 1.0
PA A:NAP1258 4.7 23.6 1.0
O2A A:NAP1258 4.8 23.7 1.0
O4B A:NAP1258 4.8 20.9 1.0
CA A:SER197 4.9 20.5 1.0
C1D A:NAP1258 4.9 17.2 1.0
C4B A:NAP1258 4.9 24.1 1.0
N A:PHE96 5.0 14.3 1.0

Chlorine binding site 2 out of 8 in 4d43

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Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1259

b:22.2
occ:1.00
CL B:9W71259 0.0 22.2 1.0
C11 B:9W71259 1.7 23.5 1.0
C10 B:9W71259 2.7 26.6 1.0
C6 B:9W71259 2.7 19.6 1.0
O1 B:9W71259 2.9 20.9 1.0
O B:ALA95 3.4 11.9 1.0
CB B:SER197 3.4 19.3 1.0
OG B:SER197 3.4 18.2 1.0
O5D B:NAP1258 3.4 22.5 1.0
C2D B:NAP1258 3.5 15.1 1.0
C3D B:NAP1258 3.6 21.0 1.0
O B:HOH2128 3.6 20.6 1.0
O2D B:NAP1258 3.7 15.9 1.0
C5B B:NAP1258 3.9 23.7 1.0
C9 B:9W71259 3.9 25.3 1.0
C7 B:9W71259 4.0 21.8 1.0
CB B:ALA95 4.0 11.2 1.0
C B:ALA95 4.0 13.6 1.0
O3 B:NAP1258 4.2 21.2 1.0
N B:ALA95 4.2 14.0 1.0
C5 B:9W71259 4.3 18.9 1.0
CA B:ALA95 4.3 12.4 1.0
C5D B:NAP1258 4.4 20.2 1.0
PN B:NAP1258 4.4 18.0 1.0
C8 B:9W71259 4.5 21.9 1.0
C4D B:NAP1258 4.5 22.9 1.0
O1N B:NAP1258 4.6 20.4 1.0
O3D B:NAP1258 4.6 20.9 1.0
O5B B:NAP1258 4.7 24.1 1.0
O2A B:NAP1258 4.8 24.4 1.0
PA B:NAP1258 4.9 22.3 1.0
N B:PHE96 4.9 12.5 1.0
C1D B:NAP1258 4.9 14.2 1.0
CA B:SER197 4.9 17.5 1.0
O4B B:NAP1258 5.0 22.3 1.0

Chlorine binding site 3 out of 8 in 4d43

Go back to Chlorine Binding Sites List in 4d43
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1259

b:27.4
occ:1.00
CL C:9W71259 0.0 27.4 1.0
C11 C:9W71259 1.7 25.8 1.0
C10 C:9W71259 2.7 30.4 1.0
C6 C:9W71259 2.7 24.4 1.0
O1 C:9W71259 2.9 20.2 1.0
CB C:SER197 3.3 22.6 1.0
OG C:SER197 3.4 23.1 1.0
O5D C:NAP1258 3.4 17.6 1.0
C2D C:NAP1258 3.5 19.3 1.0
C3D C:NAP1258 3.6 20.9 1.0
O C:ALA95 3.6 17.3 1.0
O C:HOH2118 3.8 17.8 1.0
C5B C:NAP1258 3.8 23.6 1.0
O2D C:NAP1258 3.8 22.4 1.0
C9 C:9W71259 3.9 31.1 1.0
CB C:ALA95 4.0 15.2 1.0
C7 C:9W71259 4.0 20.4 1.0
O3 C:NAP1258 4.0 23.8 1.0
C C:ALA95 4.2 18.6 1.0
C5D C:NAP1258 4.3 13.9 1.0
C5 C:9W71259 4.3 20.2 1.0
PN C:NAP1258 4.3 19.9 1.0
N C:ALA95 4.4 19.0 1.0
CA C:ALA95 4.4 15.2 1.0
C8 C:9W71259 4.5 27.2 1.0
C4D C:NAP1258 4.5 17.4 1.0
O1N C:NAP1258 4.6 17.1 1.0
O5B C:NAP1258 4.6 27.4 1.0
O3D C:NAP1258 4.7 20.8 1.0
O2A C:NAP1258 4.7 22.6 1.0
PA C:NAP1258 4.8 23.2 1.0
CA C:SER197 4.8 24.2 1.0
C1D C:NAP1258 4.9 17.6 1.0
O4B C:NAP1258 4.9 20.0 1.0

Chlorine binding site 4 out of 8 in 4d43

Go back to Chlorine Binding Sites List in 4d43
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1258

b:34.1
occ:1.00
CL D:9W71258 0.0 34.1 1.0
C11 D:9W71258 1.7 27.4 1.0
C10 D:9W71258 2.7 29.3 1.0
C6 D:9W71258 2.7 22.2 1.0
O1 D:9W71258 2.9 20.2 1.0
OG D:SER197 3.3 29.7 1.0
CB D:SER197 3.4 23.9 1.0
O5D D:NAP1257 3.4 25.3 1.0
C2D D:NAP1257 3.5 16.1 1.0
C3D D:NAP1257 3.6 18.0 1.0
O D:ALA95 3.7 17.2 1.0
CB D:ALA95 3.8 16.1 1.0
C5B D:NAP1257 3.8 23.2 1.0
O2D D:NAP1257 3.8 18.2 1.0
O3 D:NAP1257 3.9 27.5 1.0
O D:HOH2070 3.9 13.8 1.0
C9 D:9W71258 4.0 29.7 1.0
C7 D:9W71258 4.0 24.5 1.0
C D:ALA95 4.2 17.0 1.0
C5D D:NAP1257 4.3 20.1 1.0
C5 D:9W71258 4.3 20.3 1.0
N D:ALA95 4.3 16.6 1.0
CA D:ALA95 4.3 16.5 1.0
PN D:NAP1257 4.3 21.2 1.0
C4D D:NAP1257 4.5 23.6 1.0
C8 D:9W71258 4.5 26.2 1.0
O1N D:NAP1257 4.6 20.2 1.0
O3D D:NAP1257 4.6 19.5 1.0
O5B D:NAP1257 4.7 28.5 1.0
PA D:NAP1257 4.8 25.6 1.0
O2A D:NAP1257 4.8 26.1 1.0
CA D:SER197 4.9 24.0 1.0
C1D D:NAP1257 4.9 20.9 1.0

Chlorine binding site 5 out of 8 in 4d43

Go back to Chlorine Binding Sites List in 4d43
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1259

b:29.9
occ:1.00
CL E:9W71259 0.0 29.9 1.0
C11 E:9W71259 1.7 23.4 1.0
C10 E:9W71259 2.7 25.9 1.0
C6 E:9W71259 2.7 22.9 1.0
O1 E:9W71259 2.9 21.5 1.0
OG E:SER197 3.3 26.0 1.0
CB E:SER197 3.4 21.8 1.0
O5D E:NAP1258 3.4 22.3 1.0
C2D E:NAP1258 3.5 16.2 1.0
O E:ALA95 3.5 14.3 1.0
C3D E:NAP1258 3.7 21.6 1.0
O E:HOH2072 3.8 17.4 1.0
O2D E:NAP1258 3.8 12.3 1.0
CB E:ALA95 3.8 13.9 1.0
C5B E:NAP1258 3.8 21.8 1.0
C9 E:9W71259 4.0 27.8 1.0
C7 E:9W71259 4.0 23.0 1.0
C E:ALA95 4.0 14.5 1.0
O3 E:NAP1258 4.1 23.6 1.0
N E:ALA95 4.2 14.5 1.0
CA E:ALA95 4.2 14.7 1.0
C5 E:9W71259 4.2 19.2 1.0
C5D E:NAP1258 4.3 19.7 1.0
PN E:NAP1258 4.4 20.3 1.0
C8 E:9W71259 4.5 23.9 1.0
C4D E:NAP1258 4.5 25.3 1.0
O1N E:NAP1258 4.7 23.4 1.0
O5B E:NAP1258 4.7 24.6 1.0
O3D E:NAP1258 4.8 19.4 1.0
CA E:SER197 4.9 22.2 1.0
O4B E:NAP1258 4.9 18.8 1.0
O2A E:NAP1258 4.9 26.8 1.0
C1D E:NAP1258 4.9 19.5 1.0
PA E:NAP1258 4.9 21.1 1.0
N E:PHE96 5.0 15.3 1.0
O E:9W71259 5.0 19.0 1.0

Chlorine binding site 6 out of 8 in 4d43

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Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1259

b:26.2
occ:1.00
CL F:9W71259 0.0 26.2 1.0
C11 F:9W71259 1.7 17.6 1.0
C10 F:9W71259 2.7 27.4 1.0
C6 F:9W71259 2.7 20.7 1.0
O1 F:9W71259 2.9 19.0 1.0
CB F:SER197 3.3 21.1 1.0
OG F:SER197 3.3 23.7 1.0
O5D F:NAP1258 3.4 22.5 1.0
O F:ALA95 3.5 16.2 1.0
C2D F:NAP1258 3.6 19.1 1.0
C3D F:NAP1258 3.6 20.3 1.0
O2D F:NAP1258 3.8 18.1 1.0
C5B F:NAP1258 3.8 23.0 1.0
CB F:ALA95 3.9 13.4 1.0
O F:HOH2109 3.9 11.0 1.0
C9 F:9W71259 3.9 26.4 1.0
C7 F:9W71259 4.0 23.6 1.0
O3 F:NAP1258 4.1 23.8 1.0
C F:ALA95 4.1 16.2 1.0
C5 F:9W71259 4.2 17.2 1.0
PN F:NAP1258 4.3 21.9 1.0
N F:ALA95 4.3 17.1 1.0
CA F:ALA95 4.3 14.7 1.0
O1N F:NAP1258 4.4 20.8 1.0
C5D F:NAP1258 4.4 21.0 1.0
C8 F:9W71259 4.5 25.4 1.0
C4D F:NAP1258 4.5 22.2 1.0
O3D F:NAP1258 4.6 21.5 1.0
O5B F:NAP1258 4.7 25.8 1.0
O2A F:NAP1258 4.8 25.4 1.0
CA F:SER197 4.8 21.9 1.0
PA F:NAP1258 4.9 20.8 1.0
O4B F:NAP1258 4.9 16.9 1.0
O F:9W71259 5.0 23.2 1.0
C1D F:NAP1258 5.0 19.2 1.0
C4B F:NAP1258 5.0 20.0 1.0
C12 F:9W71259 5.0 17.8 1.0

Chlorine binding site 7 out of 8 in 4d43

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Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1260

b:31.6
occ:1.00
CL G:9W71260 0.0 31.6 1.0
C11 G:9W71260 1.7 29.6 1.0
C10 G:9W71260 2.7 32.8 1.0
C6 G:9W71260 2.7 26.5 1.0
O1 G:9W71260 2.9 29.2 1.0
CB G:SER197 3.3 31.9 1.0
O5D G:NAP1259 3.4 20.5 1.0
OG G:SER197 3.4 33.0 1.0
O G:HOH2104 3.5 18.5 1.0
C2D G:NAP1259 3.5 23.1 1.0
O G:ALA95 3.6 20.8 1.0
C3D G:NAP1259 3.7 25.4 1.0
O2D G:NAP1259 3.9 23.4 1.0
CB G:ALA95 3.9 18.0 1.0
C5B G:NAP1259 3.9 19.6 1.0
C9 G:9W71260 4.0 30.6 1.0
C7 G:9W71260 4.0 30.7 1.0
O3 G:NAP1259 4.1 26.8 1.0
C5D G:NAP1259 4.1 17.5 1.0
C G:ALA95 4.1 19.8 1.0
C5 G:9W71260 4.3 24.3 1.0
CA G:ALA95 4.4 18.0 1.0
N G:ALA95 4.4 18.3 1.0
PN G:NAP1259 4.4 21.2 1.0
C4D G:NAP1259 4.4 25.3 1.0
C8 G:9W71260 4.5 28.6 1.0
O1N G:NAP1259 4.7 21.4 1.0
O5B G:NAP1259 4.7 23.2 1.0
O3D G:NAP1259 4.8 23.0 1.0
O2A G:NAP1259 4.8 22.0 1.0
CA G:SER197 4.8 32.7 1.0
PA G:NAP1259 4.9 22.1 1.0
C1D G:NAP1259 4.9 22.3 1.0
O G:9W71260 5.0 25.4 1.0
O4B G:NAP1259 5.0 19.9 1.0
N G:PHE96 5.0 18.7 1.0

Chlorine binding site 8 out of 8 in 4d43

Go back to Chlorine Binding Sites List in 4d43
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1259

b:36.3
occ:1.00
CL H:9W71259 0.0 36.3 1.0
C11 H:9W71259 1.7 27.0 1.0
C10 H:9W71259 2.7 25.9 1.0
C6 H:9W71259 2.7 24.9 1.0
O1 H:9W71259 2.9 21.4 1.0
OG H:SER197 3.1 34.8 1.0
CB H:SER197 3.3 33.1 1.0
O5D H:NAP1257 3.4 26.8 1.0
C2D H:NAP1257 3.6 21.9 1.0
C3D H:NAP1257 3.6 24.2 1.0
O H:ALA95 3.7 21.5 1.0
C5B H:NAP1257 3.7 29.2 1.0
O3 H:NAP1257 3.8 28.8 1.0
O H:HOH2065 3.9 15.7 1.0
O2D H:NAP1257 3.9 19.2 1.0
CB H:ALA95 3.9 18.0 1.0
C9 H:9W71259 4.0 28.7 1.0
C7 H:9W71259 4.0 20.6 1.0
C H:ALA95 4.2 20.1 1.0
C5 H:9W71259 4.3 21.6 1.0
PN H:NAP1257 4.3 22.1 1.0
C5D H:NAP1257 4.3 28.3 1.0
N H:ALA95 4.3 18.1 1.0
CA H:ALA95 4.4 19.3 1.0
C8 H:9W71259 4.5 23.0 1.0
O5B H:NAP1257 4.5 28.6 1.0
C4D H:NAP1257 4.6 26.2 1.0
PA H:NAP1257 4.6 25.1 1.0
O1N H:NAP1257 4.7 20.5 1.0
O3D H:NAP1257 4.7 26.6 1.0
O2A H:NAP1257 4.7 30.3 1.0
CA H:SER197 4.8 35.0 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 10:31:13 2020

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