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Chlorine in PDB 4alj: Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Chloro-2-Phenoxyphenol

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

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

Protein crystallography data

The structure of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Chloro-2-Phenoxyphenol, PDB code: 4alj was solved by J.Schiebel, A.Chang, P.J.Tonge, C.Kisker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.11 / 2.20
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 90.240, 94.756, 94.803, 97.95, 112.35, 97.36
R / Rfree (%) 15.782 / 21.932

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 8 in 4alj

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Chlorine binding site 1 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Chloro-2-Phenoxyphenol


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 5-Chloro-2-Phenoxyphenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1258

b:43.8
occ:1.00
CL1 A:CH81258 0.0 43.8 1.0
CAL A:CH81258 1.7 43.7 1.0
CAJ A:CH81258 2.6 38.5 1.0
CAH A:CH81258 2.7 35.6 1.0
CZ A:TYR147 3.6 37.0 1.0
O7N A:NAP400 3.6 40.3 1.0
CE1 A:TYR147 3.7 29.4 1.0
CE1 A:PHE204 3.7 34.3 1.0
CE2 A:TYR147 3.9 34.0 1.0
CAM A:CH81258 3.9 38.1 1.0
OH A:TYR147 4.0 34.1 1.0
CAI A:CH81258 4.0 35.3 1.0
CD1 A:TYR147 4.1 33.6 1.0
CD1 A:PHE204 4.1 34.4 1.0
CB A:PRO192 4.2 34.9 1.0
CA A:PRO192 4.2 34.2 1.0
C4N A:NAP400 4.2 32.5 1.0
CD2 A:TYR147 4.3 29.9 1.0
C7N A:NAP400 4.3 35.5 1.0
CG A:TYR147 4.4 28.4 1.0
CAO A:CH81258 4.5 37.5 1.0
C3N A:NAP400 4.5 40.7 1.0
CD1 A:ILE207 4.8 55.9 1.0
CE1 A:TYR157 4.8 35.4 1.0
CG1 A:VAL201 4.8 38.2 1.0
CG2 A:VAL201 4.8 44.3 1.0
CZ A:PHE204 4.9 32.4 1.0
OAA A:CH81258 4.9 37.9 1.0
N A:PRO192 4.9 35.3 1.0

Chlorine binding site 2 out of 8 in 4alj

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Chlorine binding site 2 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Chloro-2-Phenoxyphenol


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 5-Chloro-2-Phenoxyphenol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1258

b:45.6
occ:1.00
CL1 B:CH81258 0.0 45.6 1.0
CAL B:CH81258 1.7 39.0 1.0
CAJ B:CH81258 2.7 40.2 1.0
CAH B:CH81258 2.7 35.7 1.0
O7N B:NAP400 3.4 46.2 1.0
CZ B:TYR147 3.7 46.8 1.0
CE2 B:TYR147 3.8 41.5 1.0
CE1 B:PHE204 3.8 46.7 1.0
CE1 B:TYR147 3.9 44.6 1.0
CAM B:CH81258 4.0 44.1 1.0
CAI B:CH81258 4.0 38.8 1.0
OH B:TYR147 4.1 44.8 1.0
CD2 B:TYR147 4.1 41.2 1.0
CD1 B:PHE204 4.1 49.1 1.0
CD1 B:TYR147 4.2 44.6 1.0
C4N B:NAP400 4.2 37.2 1.0
CA B:PRO192 4.2 44.1 1.0
CB B:PRO192 4.2 45.8 1.0
C7N B:NAP400 4.3 42.9 1.0
CG B:TYR147 4.4 42.0 1.0
CAO B:CH81258 4.5 38.2 1.0
C3N B:NAP400 4.5 43.1 1.0
N B:PRO192 4.9 43.4 1.0
CE1 B:TYR157 4.9 35.1 1.0
CG2 B:VAL201 4.9 43.6 1.0
CG1 B:VAL201 5.0 44.2 1.0
CZ B:PHE204 5.0 47.8 1.0
C5N B:NAP400 5.0 38.9 1.0

Chlorine binding site 3 out of 8 in 4alj

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Chlorine binding site 3 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Chloro-2-Phenoxyphenol


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 5-Chloro-2-Phenoxyphenol within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1258

b:45.1
occ:1.00
CL1 C:CH81258 0.0 45.1 1.0
CAL C:CH81258 1.7 38.9 1.0
CAH C:CH81258 2.7 31.5 1.0
CAJ C:CH81258 2.7 45.6 1.0
O7N C:NAP400 3.4 48.2 1.0
CZ C:TYR147 3.7 38.8 1.0
CE1 C:TYR147 3.8 35.8 1.0
CE1 C:PHE204 3.8 34.5 1.0
OH C:TYR147 3.9 37.2 1.0
CAI C:CH81258 4.0 37.9 1.0
CAM C:CH81258 4.0 46.2 1.0
CE2 C:TYR147 4.0 36.5 1.0
CD1 C:PHE204 4.1 40.1 1.0
CD1 C:TYR147 4.2 32.7 1.0
CB C:PRO192 4.2 41.5 1.0
CA C:PRO192 4.3 39.4 1.0
C7N C:NAP400 4.3 39.7 1.0
C4N C:NAP400 4.3 34.5 1.0
CD2 C:TYR147 4.4 35.0 1.0
CAO C:CH81258 4.5 44.1 1.0
CG C:TYR147 4.5 37.8 1.0
CD1 C:ILE207 4.5 41.6 1.0
C3N C:NAP400 4.6 40.6 1.0
CG2 C:ILE207 4.7 45.4 1.0
CE1 C:TYR157 4.8 35.2 1.0
N C:PRO192 5.0 39.5 1.0
CG1 C:VAL201 5.0 36.4 1.0

Chlorine binding site 4 out of 8 in 4alj

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


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 5-Chloro-2-Phenoxyphenol within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1257

b:51.5
occ:1.00
CL1 D:CH81257 0.0 51.5 1.0
CAL D:CH81257 1.7 47.8 1.0
CAH D:CH81257 2.7 49.2 1.0
CAJ D:CH81257 2.7 46.8 1.0
CZ D:TYR147 3.7 52.8 1.0
CE1 D:TYR147 3.7 47.1 1.0
O7N D:NAP400 3.7 47.4 1.0
CE1 D:PHE204 3.9 50.6 1.0
CAI D:CH81257 3.9 49.5 1.0
CE2 D:TYR147 3.9 45.8 1.0
CAM D:CH81257 4.0 46.8 1.0
CD1 D:TYR147 4.0 47.4 1.0
OH D:TYR147 4.1 53.4 1.0
C4N D:NAP400 4.1 43.6 1.0
CD1 D:PHE204 4.1 53.0 1.0
CB D:PRO192 4.2 48.2 1.0
CD2 D:TYR147 4.2 43.4 1.0
CG D:TYR147 4.3 43.1 1.0
CA D:PRO192 4.3 45.7 1.0
C3N D:NAP400 4.4 48.5 1.0
C7N D:NAP400 4.4 47.3 1.0
CAO D:CH81257 4.4 46.7 1.0
CE1 D:TYR157 4.8 40.0 1.0
CD1 D:ILE207 4.8 61.0 1.0
C5N D:NAP400 4.9 42.7 1.0
CG2 D:VAL201 5.0 50.5 1.0

Chlorine binding site 5 out of 8 in 4alj

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Chlorine binding site 5 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Chloro-2-Phenoxyphenol


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 5-Chloro-2-Phenoxyphenol within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl1259

b:42.0
occ:1.00
CL1 E:CH81259 0.0 42.0 1.0
CAL E:CH81259 1.7 39.6 1.0
CAJ E:CH81259 2.7 38.2 1.0
CAH E:CH81259 2.7 39.9 1.0
CZ E:TYR147 3.5 37.6 1.0
O7N E:NAP400 3.6 41.1 1.0
CE1 E:TYR147 3.7 25.6 1.0
CE1 E:PHE204 3.7 38.9 1.0
CE2 E:TYR147 3.7 29.3 1.0
CAM E:CH81259 3.9 37.3 1.0
CAI E:CH81259 4.0 38.2 1.0
OH E:TYR147 4.0 32.1 1.0
CD1 E:TYR147 4.0 31.3 1.0
CD1 E:PHE204 4.1 39.3 1.0
C4N E:NAP400 4.2 31.2 1.0
CD2 E:TYR147 4.2 30.6 1.0
CA E:PRO192 4.2 38.4 1.0
CG E:TYR147 4.3 30.2 1.0
CB E:PRO192 4.3 39.5 1.0
C7N E:NAP400 4.3 35.1 1.0
CAO E:CH81259 4.4 35.1 1.0
C3N E:NAP400 4.5 37.6 1.0
CZ E:PHE204 4.8 32.8 1.0
CD1 E:ILE207 4.8 49.0 1.0
CG2 E:VAL201 4.8 39.0 1.0
CG1 E:VAL201 4.9 38.6 1.0
N E:PRO192 4.9 38.7 1.0
CE1 E:TYR157 4.9 37.2 1.0
C5N E:NAP400 4.9 30.3 1.0

Chlorine binding site 6 out of 8 in 4alj

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Chlorine binding site 6 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Chloro-2-Phenoxyphenol


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 5-Chloro-2-Phenoxyphenol within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl1258

b:43.7
occ:1.00
CL1 F:CH81258 0.0 43.7 1.0
CAL F:CH81258 1.7 43.2 1.0
CAH F:CH81258 2.7 41.0 1.0
CAJ F:CH81258 2.7 41.4 1.0
O7N F:NAP400 3.6 42.1 1.0
CZ F:TYR147 3.6 45.9 1.0
CE1 F:PHE204 3.8 42.6 1.0
CE1 F:TYR147 3.8 40.3 1.0
CE2 F:TYR147 3.9 41.4 1.0
CAI F:CH81258 4.0 40.9 1.0
OH F:TYR147 4.0 44.6 1.0
CAM F:CH81258 4.0 43.1 1.0
CD1 F:PHE204 4.2 47.2 1.0
C4N F:NAP400 4.2 35.7 1.0
CB F:PRO192 4.2 47.7 1.0
CD2 F:TYR147 4.2 39.2 1.0
CD1 F:TYR147 4.2 41.5 1.0
CA F:PRO192 4.3 45.0 1.0
C7N F:NAP400 4.3 39.8 1.0
CG F:TYR147 4.4 38.9 1.0
C3N F:NAP400 4.5 36.6 1.0
CAO F:CH81258 4.5 39.2 1.0
CG1 F:VAL201 4.8 46.4 1.0
CG2 F:VAL201 4.9 48.7 1.0
N F:PRO192 4.9 42.8 1.0
CD1 F:ILE207 4.9 49.2 1.0
CE1 F:TYR157 4.9 40.1 1.0
CZ F:PHE204 5.0 46.3 1.0

Chlorine binding site 7 out of 8 in 4alj

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Chlorine binding site 7 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Chloro-2-Phenoxyphenol


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 5-Chloro-2-Phenoxyphenol within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl1258

b:43.9
occ:1.00
CL1 G:CH81258 0.0 43.9 1.0
CAL G:CH81258 1.7 41.0 1.0
CAH G:CH81258 2.7 34.3 1.0
CAJ G:CH81258 2.7 45.5 1.0
CZ G:TYR147 3.5 38.9 1.0
O7N G:NAP400 3.7 42.6 1.0
CE1 G:TYR147 3.8 40.6 1.0
CE1 G:PHE204 3.8 37.2 1.0
CE2 G:TYR147 3.8 37.4 1.0
OH G:TYR147 3.8 40.0 1.0
CAI G:CH81258 4.0 41.8 1.0
CAM G:CH81258 4.0 45.1 1.0
CD1 G:PHE204 4.0 38.4 1.0
CD1 G:TYR147 4.2 40.5 1.0
CA G:PRO192 4.3 38.9 1.0
CB G:PRO192 4.3 40.9 1.0
CD2 G:TYR147 4.3 38.6 1.0
C4N G:NAP400 4.4 35.5 1.0
CG G:TYR147 4.5 38.8 1.0
CAO G:CH81258 4.5 44.5 1.0
CD1 G:ILE207 4.6 46.8 1.0
C7N G:NAP400 4.6 38.5 1.0
CE1 G:TYR157 4.8 31.4 1.0
C3N G:NAP400 4.8 38.1 1.0
CG1 G:VAL201 4.8 39.1 1.0
CG2 G:ILE207 4.9 44.7 1.0
N G:PRO192 5.0 40.4 1.0

Chlorine binding site 8 out of 8 in 4alj

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Chlorine binding site 8 out of 8 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Chloro-2-Phenoxyphenol


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 5-Chloro-2-Phenoxyphenol within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl1257

b:51.0
occ:1.00
CL1 H:CH81257 0.0 51.0 1.0
CAL H:CH81257 1.7 47.1 1.0
CAH H:CH81257 2.7 48.0 1.0
CAJ H:CH81257 2.7 50.8 1.0
CZ H:TYR147 3.5 47.1 1.0
O7N H:NAP400 3.6 52.7 1.0
CE1 H:TYR147 3.6 36.0 1.0
CE2 H:TYR147 3.7 44.5 1.0
OH H:TYR147 3.9 47.9 1.0
CD1 H:TYR147 4.0 44.0 1.0
CAI H:CH81257 4.0 50.0 1.0
CAM H:CH81257 4.0 49.8 1.0
CE1 H:PHE204 4.1 48.9 1.0
CD2 H:TYR147 4.1 50.0 1.0
CD1 H:PHE204 4.1 50.4 1.0
CG H:TYR147 4.2 43.5 1.0
C4N H:NAP400 4.2 40.6 1.0
CB H:PRO192 4.4 47.4 1.0
C7N H:NAP400 4.4 52.7 1.0
CD1 H:ILE207 4.4 53.6 1.0
C3N H:NAP400 4.5 47.5 1.0
CA H:PRO192 4.5 46.0 1.0
CAO H:CH81257 4.5 49.9 1.0
CE1 H:TYR157 4.7 39.8 1.0
CG2 H:ILE207 4.9 53.8 1.0
CD1 H:TYR157 5.0 40.0 1.0

Reference:

J.Schiebel, A.Chang, H.Lu, M.V.Baxter, P.J.Tonge, C.Kisker. Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications For in Vivo Essentiality Structure V. 20 802 2012.
ISSN: ISSN 0969-2126
PubMed: 22579249
DOI: 10.1016/J.STR.2012.03.013
Page generated: Sun Jul 21 09:11:01 2024

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