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Fluorine in PDB 4d42: Crystal Structure of S. Aureus Fabi in Complex with Nadp and 4-Fluoro-5-Hexyl-2-Phenoxyphenol

Enzymatic activity of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 4-Fluoro-5-Hexyl-2-Phenoxyphenol

All present enzymatic activity of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 4-Fluoro-5-Hexyl-2-Phenoxyphenol:
1.3.1.10;

Protein crystallography data

The structure of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 4-Fluoro-5-Hexyl-2-Phenoxyphenol, PDB code: 4d42 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) 38.44 / 2.02
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 90.350, 94.860, 94.900, 98.19, 97.22, 112.46
R / Rfree (%) 14.493 / 18.541

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 4-Fluoro-5-Hexyl-2-Phenoxyphenol (pdb code 4d42). 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 4-Fluoro-5-Hexyl-2-Phenoxyphenol, PDB code: 4d42:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 4d42

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Fluorine binding site 1 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 4-Fluoro-5-Hexyl-2-Phenoxyphenol


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 4-Fluoro-5-Hexyl-2-Phenoxyphenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1257

b:29.2
occ:1.00
 FAC A:W0I1257 0.0 29.2 1.0
CAR A:W0I1257 1.3 26.7 1.0
CAJ A:W0I1257 2.3 25.4 1.0
CAT A:W0I1257 2.4 23.0 1.0
CAO A:W0I1257 2.9 25.3 1.0
O7N A:NAP1260 3.0 23.1 1.0
CB A:ALA198 3.1 32.5 1.0
CE1 A:PHE204 3.3 29.9 1.0
C7N A:NAP1260 3.3 25.4 1.0
CA A:ALA198 3.4 33.5 1.0
CD1 A:PHE204 3.4 31.2 1.0
CAN A:W0I1257 3.4 26.4 1.0
CAU A:W0I1257 3.6 24.2 1.0
CAI A:W0I1257 3.6 21.3 1.0
N7N A:NAP1260 3.6 22.3 1.0
N A:ALA198 4.1 33.5 1.0
CAQ A:W0I1257 4.1 23.1 1.0
CAM A:W0I1257 4.2 31.9 1.0
C3N A:NAP1260 4.2 23.7 1.0
O A:ILE193 4.2 20.3 1.0
CG2 A:VAL201 4.4 34.7 1.0
CZ A:PHE204 4.5 31.1 1.0
C A:ALA198 4.5 36.6 1.0
CG A:PHE204 4.6 34.5 1.0
O A:ALA198 4.6 36.9 1.0
OAP A:W0I1257 4.7 25.2 1.0
C4N A:NAP1260 4.8 20.7 1.0
C2N A:NAP1260 4.9 22.4 1.0
CB A:VAL201 4.9 34.6 1.0
C A:SER197 4.9 34.5 1.0

Fluorine binding site 2 out of 8 in 4d42

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Fluorine binding site 2 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 4-Fluoro-5-Hexyl-2-Phenoxyphenol


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 4-Fluoro-5-Hexyl-2-Phenoxyphenol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1258

b:31.8
occ:1.00
 FAC B:W0I1258 0.0 31.8 1.0
CAR B:W0I1258 1.3 30.4 1.0
CAT B:W0I1258 2.3 29.9 1.0
CAJ B:W0I1258 2.4 27.2 1.0
CAO B:W0I1258 2.8 27.0 1.0
O7N B:NAP1257 3.1 28.5 1.0
CB B:ALA198 3.1 32.7 1.0
CAN B:W0I1258 3.2 28.6 1.0
CA B:ALA198 3.3 32.0 1.0
CE2 B:PHE204 3.3 31.1 1.0
C7N B:NAP1257 3.4 30.0 1.0
CD2 B:PHE204 3.4 30.5 1.0
N7N B:NAP1257 3.6 29.8 1.0
CAI B:W0I1258 3.6 28.8 1.0
CAU B:W0I1258 3.7 28.6 1.0
N B:ALA198 4.0 31.6 1.0
CAQ B:W0I1258 4.1 29.2 1.0
C3N B:NAP1257 4.2 31.4 1.0
CG2 B:VAL201 4.2 36.4 1.0
O B:ILE193 4.3 24.9 1.0
CAM B:W0I1258 4.3 31.1 1.0
C B:ALA198 4.5 34.6 1.0
CZ B:PHE204 4.6 30.2 1.0
CG B:PHE204 4.6 32.7 1.0
O B:ALA198 4.6 35.1 1.0
OAP B:W0I1258 4.8 26.5 1.0
CB B:VAL201 4.8 34.5 1.0
C B:SER197 4.9 32.6 1.0
C2N B:NAP1257 4.9 25.2 1.0
C4N B:NAP1257 4.9 29.0 1.0

Fluorine binding site 3 out of 8 in 4d42

Go back to Fluorine Binding Sites List in 4d42
Fluorine binding site 3 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 4-Fluoro-5-Hexyl-2-Phenoxyphenol


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 4-Fluoro-5-Hexyl-2-Phenoxyphenol within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1258

b:30.7
occ:1.00
 FAC C:W0I1258 0.0 30.7 1.0
CAR C:W0I1258 1.3 27.1 1.0
CAJ C:W0I1258 2.3 26.9 1.0
CAT C:W0I1258 2.4 24.0 1.0
CAO C:W0I1258 2.9 24.3 1.0
CB C:ALA198 3.1 27.3 1.0
O7N C:NAP1257 3.1 29.4 1.0
CE1 C:PHE204 3.2 24.6 1.0
CAN C:W0I1258 3.3 28.5 1.0
CA C:ALA198 3.4 29.3 1.0
CD1 C:PHE204 3.4 30.2 1.0
C7N C:NAP1257 3.4 26.5 1.0
N7N C:NAP1257 3.6 22.5 1.0
CAU C:W0I1258 3.6 25.4 1.0
CAI C:W0I1258 3.6 24.7 1.0
CAQ C:W0I1258 4.1 25.7 1.0
N C:ALA198 4.2 29.2 1.0
CAM C:W0I1258 4.2 35.6 1.0
C3N C:NAP1257 4.3 24.6 1.0
O C:ILE193 4.3 25.6 1.0
CZ C:PHE204 4.3 27.2 1.0
CG2 C:VAL201 4.5 28.6 1.0
C C:ALA198 4.6 32.4 1.0
CG C:PHE204 4.6 29.3 1.0
O C:ALA198 4.7 32.0 1.0
OAP C:W0I1258 4.7 29.0 1.0
CB C:VAL201 4.9 29.4 1.0
C2N C:NAP1257 4.9 23.6 1.0
OG1 C:THR195 4.9 23.0 1.0
C4N C:NAP1257 4.9 24.3 1.0
C C:SER197 4.9 30.1 1.0
N C:ILE193 4.9 23.8 1.0

Fluorine binding site 4 out of 8 in 4d42

Go back to Fluorine Binding Sites List in 4d42
Fluorine binding site 4 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 4-Fluoro-5-Hexyl-2-Phenoxyphenol


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 4-Fluoro-5-Hexyl-2-Phenoxyphenol within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1258

b:40.9
occ:1.00
 FAC D:W0I1258 0.0 40.9 1.0
CAR D:W0I1258 1.3 41.6 1.0
CAJ D:W0I1258 2.4 39.0 1.0
CAT D:W0I1258 2.4 40.2 1.0
CAO D:W0I1258 2.9 38.5 1.0
CB D:ALA198 3.1 38.7 1.0
O7N D:NAP1257 3.2 32.3 1.0
CA D:ALA198 3.3 41.0 1.0
CE1 D:PHE204 3.4 30.3 1.0
CAN D:W0I1258 3.4 35.7 1.0
C7N D:NAP1257 3.4 33.4 1.0
CD1 D:PHE204 3.5 36.8 1.0
CAI D:W0I1258 3.6 39.0 1.0
CAU D:W0I1258 3.6 38.0 1.0
N7N D:NAP1257 3.7 30.2 1.0
N D:ALA198 4.1 40.2 1.0
CAQ D:W0I1258 4.1 39.4 1.0
CAM D:W0I1258 4.2 41.3 1.0
O D:ILE193 4.2 32.8 1.0
C3N D:NAP1257 4.2 33.9 1.0
CG2 D:VAL201 4.3 42.0 1.0
C D:ALA198 4.5 43.0 1.0
CZ D:PHE204 4.5 37.4 1.0
O D:ALA198 4.6 43.2 1.0
CG D:PHE204 4.6 39.5 1.0
OAP D:W0I1258 4.7 38.7 1.0
C D:SER197 4.9 40.5 1.0
CB D:VAL201 4.9 42.5 1.0
C4N D:NAP1257 4.9 32.6 1.0
OG1 D:THR195 4.9 33.2 1.0
C2N D:NAP1257 4.9 32.7 1.0

Fluorine binding site 5 out of 8 in 4d42

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Fluorine binding site 5 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 4-Fluoro-5-Hexyl-2-Phenoxyphenol


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 4-Fluoro-5-Hexyl-2-Phenoxyphenol within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F1258

b:26.2
occ:1.00
 FAC E:W0I1258 0.0 26.2 1.0
CAR E:W0I1258 1.3 26.6 1.0
CAJ E:W0I1258 2.3 25.6 1.0
CAT E:W0I1258 2.4 25.3 1.0
CAO E:W0I1258 2.9 24.5 1.0
O7N E:NAP1257 3.0 25.3 1.0
CB E:ALA198 3.1 31.9 1.0
CE1 E:PHE204 3.2 30.1 1.0
C7N E:NAP1257 3.4 23.6 1.0
CD1 E:PHE204 3.4 31.6 1.0
CA E:ALA198 3.4 32.6 1.0
CAN E:W0I1258 3.4 22.0 1.0
N7N E:NAP1257 3.6 18.1 1.0
CAU E:W0I1258 3.6 26.5 1.0
CAI E:W0I1258 3.6 25.1 1.0
CAQ E:W0I1258 4.1 23.7 1.0
N E:ALA198 4.1 32.2 1.0
CAM E:W0I1258 4.2 30.1 1.0
CG2 E:VAL201 4.2 34.5 1.0
C3N E:NAP1257 4.2 25.0 1.0
O E:ILE193 4.3 21.7 1.0
CZ E:PHE204 4.4 31.4 1.0
C E:ALA198 4.5 35.5 1.0
CG E:PHE204 4.6 34.2 1.0
O E:ALA198 4.6 36.2 1.0
OAP E:W0I1258 4.7 26.5 1.0
CB E:VAL201 4.8 34.5 1.0
C4N E:NAP1257 4.9 24.9 1.0
C E:SER197 4.9 32.7 1.0
C2N E:NAP1257 4.9 21.4 1.0
N E:ILE193 5.0 22.0 1.0

Fluorine binding site 6 out of 8 in 4d42

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Fluorine binding site 6 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 4-Fluoro-5-Hexyl-2-Phenoxyphenol


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 4-Fluoro-5-Hexyl-2-Phenoxyphenol within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F1258

b:32.7
occ:1.00
 FAC F:W0I1258 0.0 32.7 1.0
CAR F:W0I1258 1.4 27.3 1.0
CAJ F:W0I1258 2.3 23.8 1.0
CAT F:W0I1258 2.4 30.0 1.0
CAO F:W0I1258 2.9 31.6 1.0
O7N F:NAP1257 3.1 27.7 1.0
CAN F:W0I1258 3.1 34.4 1.0
CB F:ALA198 3.3 31.4 1.0
CE1 F:PHE204 3.4 31.6 1.0
CA F:ALA198 3.4 32.6 1.0
CD1 F:PHE204 3.5 34.6 1.0
C7N F:NAP1257 3.5 23.9 1.0
CAU F:W0I1258 3.6 26.6 1.0
CAI F:W0I1258 3.7 26.8 1.0
N7N F:NAP1257 3.7 25.4 1.0
CAQ F:W0I1258 4.1 27.5 1.0
CAM F:W0I1258 4.1 41.1 1.0
N F:ALA198 4.1 32.9 1.0
CG2 F:VAL201 4.2 37.7 1.0
C3N F:NAP1257 4.3 25.9 1.0
O F:ILE193 4.4 29.2 1.0
CZ F:PHE204 4.6 30.2 1.0
C F:ALA198 4.6 35.0 1.0
CG F:PHE204 4.6 35.0 1.0
O F:ALA198 4.7 35.1 1.0
OAP F:W0I1258 4.7 29.5 1.0
CB F:VAL201 4.8 36.9 1.0
C4N F:NAP1257 4.9 25.0 1.0
C2N F:NAP1257 4.9 23.6 1.0
C F:SER197 4.9 33.0 1.0

Fluorine binding site 7 out of 8 in 4d42

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Fluorine binding site 7 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 4-Fluoro-5-Hexyl-2-Phenoxyphenol


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 4-Fluoro-5-Hexyl-2-Phenoxyphenol within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F1258

b:28.9
occ:1.00
 FAC G:W0I1258 0.0 28.9 1.0
CAR G:W0I1258 1.3 29.2 1.0
CAJ G:W0I1258 2.3 24.0 1.0
CAT G:W0I1258 2.4 27.4 1.0
CAO G:W0I1258 2.9 24.3 1.0
CB G:ALA198 3.1 28.8 1.0
O7N G:NAP1257 3.1 29.9 1.0
CAN G:W0I1258 3.3 29.0 1.0
CE1 G:PHE204 3.3 21.0 1.0
CA G:ALA198 3.3 26.8 1.0
CD1 G:PHE204 3.4 24.0 1.0
C7N G:NAP1257 3.4 24.6 1.0
N7N G:NAP1257 3.6 25.0 1.0
CAI G:W0I1258 3.6 29.4 1.0
CAU G:W0I1258 3.6 28.6 1.0
CAQ G:W0I1258 4.1 29.8 1.0
N G:ALA198 4.1 26.7 1.0
C3N G:NAP1257 4.2 24.8 1.0
O G:ILE193 4.2 26.8 1.0
CG2 G:VAL201 4.2 29.8 1.0
CAM G:W0I1258 4.3 31.9 1.0
CZ G:PHE204 4.4 23.4 1.0
CG G:PHE204 4.5 24.8 1.0
C G:ALA198 4.5 30.1 1.0
O G:ALA198 4.7 28.6 1.0
OAP G:W0I1258 4.7 27.6 1.0
C4N G:NAP1257 4.8 24.6 1.0
CB G:VAL201 4.9 27.1 1.0
C2N G:NAP1257 4.9 25.0 1.0
C G:SER197 4.9 27.8 1.0

Fluorine binding site 8 out of 8 in 4d42

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Fluorine binding site 8 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 4-Fluoro-5-Hexyl-2-Phenoxyphenol


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 4-Fluoro-5-Hexyl-2-Phenoxyphenol within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F1258

b:37.1
occ:1.00
 FAC H:W0I1258 0.0 37.1 1.0
CAR H:W0I1258 1.4 40.8 1.0
CAJ H:W0I1258 2.3 37.9 1.0
CAT H:W0I1258 2.4 33.7 1.0
CAO H:W0I1258 3.0 32.8 1.0
CB H:ALA198 3.0 35.8 1.0
O7N H:NAP1257 3.1 29.1 1.0
CE2 H:PHE204 3.3 33.2 1.0
CA H:ALA198 3.3 38.1 1.0
CD2 H:PHE204 3.3 37.5 1.0
C7N H:NAP1257 3.4 33.3 1.0
CAN H:W0I1258 3.6 35.0 1.0
CAU H:W0I1258 3.6 34.1 1.0
CAI H:W0I1258 3.6 35.5 1.0
N7N H:NAP1257 3.7 30.3 1.0
N H:ALA198 4.0 38.2 1.0
O H:ILE193 4.0 31.6 1.0
CAQ H:W0I1258 4.1 35.6 1.0
CAM H:W0I1258 4.2 36.4 1.0
C3N H:NAP1257 4.3 32.0 1.0
CG2 H:VAL201 4.3 39.7 1.0
CG H:PHE204 4.4 37.2 1.0
CZ H:PHE204 4.4 37.3 1.0
C H:ALA198 4.5 40.0 1.0
O H:ALA198 4.6 40.5 1.0
OAP H:W0I1258 4.7 38.3 1.0
C H:SER197 4.9 38.5 1.0
CB H:VAL201 4.9 39.2 1.0
C2N H:NAP1257 4.9 31.6 1.0
OG1 H:THR195 5.0 34.7 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: Thu Aug 1 00:51:27 2024

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