Chlorine in PDB 5n6q: Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with 2-Phenylacrylic Acid

Protein crystallography data

The structure of Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with 2-Phenylacrylic Acid, PDB code: 5n6q was solved by V.Karuppiah, H.S.Toogood, D.Leys, N.S.Scrutton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 57.39 / 2.20
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.391, 84.041, 155.970, 90.00, 90.00, 90.00
R / Rfree (%) 16.6 / 22.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with 2-Phenylacrylic Acid (pdb code 5n6q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with 2-Phenylacrylic Acid, PDB code: 5n6q:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 5n6q

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Chlorine binding site 1 out of 6 in the Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with 2-Phenylacrylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with 2-Phenylacrylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:30.5
occ:1.00
 NZ A:LYS340 3.0 36.9 1.0
O A:HOH514 3.3 19.3 1.0
CE A:LYS340 3.9 36.9 1.0
CE2 A:TYR336 4.0 24.9 1.0
CD1 A:PHE337 4.2 30.6 1.0
CB B:ALA330 4.2 19.6 1.0
CB A:PHE337 4.5 16.6 1.0
CD2 A:TYR336 4.5 22.0 1.0
CG A:PHE337 4.8 23.5 1.0
CA A:PHE337 4.8 19.3 1.0
O B:ALA330 4.8 18.0 1.0
OD2 A:ASP331 4.9 26.1 1.0
C B:ALA330 5.0 18.8 1.0

Chlorine binding site 2 out of 6 in 5n6q

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Chlorine binding site 2 out of 6 in the Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with 2-Phenylacrylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with 2-Phenylacrylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:49.8
occ:1.00
 NH1 A:ARG207 3.4 36.7 1.0
OE1 A:GLU247 3.5 41.2 1.0
N A:GLU191 3.8 28.4 1.0
OE2 A:GLU191 3.9 66.5 1.0
CD A:GLU191 3.9 55.6 1.0
O A:PHE189 4.0 21.7 1.0
CG A:GLU191 4.0 31.3 1.0
CZ A:ARG207 4.1 37.2 1.0
O A:HOH576 4.3 36.9 1.0
CA A:SER190 4.3 24.2 1.0
CB A:GLU191 4.3 34.0 1.0
NH2 A:ARG207 4.5 35.2 1.0
OE1 A:GLU191 4.5 53.0 1.0
CD A:GLU247 4.5 38.8 1.0
C A:SER190 4.5 27.4 1.0
O A:HOH540 4.6 30.1 1.0
CA A:GLU191 4.7 29.2 1.0
CE2 A:PHE189 4.8 23.6 1.0
C A:PHE189 4.9 23.3 1.0
CG2 A:THR244 4.9 22.7 1.0
O A:HOH604 4.9 31.1 1.0
OG1 A:THR244 5.0 27.3 1.0
CD2 A:PHE189 5.0 24.6 1.0

Chlorine binding site 3 out of 6 in 5n6q

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Chlorine binding site 3 out of 6 in the Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with 2-Phenylacrylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with 2-Phenylacrylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:52.1
occ:1.00
 C A:LEU296 3.9 23.2 1.0
O A:LEU296 4.0 22.1 1.0
C A:LYS295 4.0 23.2 1.0
N A:PRO297 4.0 25.0 1.0
N A:LEU296 4.1 26.1 1.0
O A:HOH596 4.2 37.3 1.0
O A:LYS295 4.2 22.8 1.0
CA A:LEU296 4.4 26.9 1.0
CZ A:ARG291 4.4 24.6 1.0
CD A:PRO297 4.5 17.0 1.0
NH2 A:ARG291 4.5 22.8 1.0
CA A:LYS295 4.5 22.7 1.0
CG A:ARG291 4.5 16.4 1.0
O A:HOH689 4.6 46.6 1.0
CA A:PRO297 4.6 18.9 1.0
NE A:ARG291 4.6 16.5 1.0
O A:ARG291 4.6 16.3 1.0
CG A:PRO297 4.7 27.1 1.0
NH1 A:ARG291 4.7 28.6 1.0

Chlorine binding site 4 out of 6 in 5n6q

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Chlorine binding site 4 out of 6 in the Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with 2-Phenylacrylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with 2-Phenylacrylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:29.2
occ:1.00
 NZ B:LYS340 3.0 49.4 1.0
O B:HOH508 3.2 20.4 1.0
O A:HOH707 3.3 41.0 1.0
CE B:LYS340 3.9 42.1 1.0
CE2 B:TYR336 4.0 31.7 1.0
CD1 B:PHE337 4.1 27.6 1.0
CB A:ALA330 4.2 18.7 1.0
CB B:PHE337 4.4 21.7 1.0
CD2 B:TYR336 4.5 28.2 1.0
CA B:PHE337 4.8 24.2 1.0
CG B:PHE337 4.8 23.3 1.0
OD2 B:ASP331 4.8 22.1 1.0
O B:HOH772 4.8 36.6 1.0
O A:ALA330 4.9 24.3 1.0
C A:ALA330 5.0 19.5 1.0

Chlorine binding site 5 out of 6 in 5n6q

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Chlorine binding site 5 out of 6 in the Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with 2-Phenylacrylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with 2-Phenylacrylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:48.3
occ:1.00
 C B:LEU296 4.0 17.8 1.0
N B:PRO297 4.0 18.9 1.0
O B:LEU296 4.1 19.0 1.0
C B:LYS295 4.1 23.9 1.0
N B:LEU296 4.2 22.1 1.0
O B:LYS295 4.3 23.6 1.0
O B:HOH527 4.3 33.8 1.0
CG B:ARG291 4.3 15.8 1.0
CZ B:ARG291 4.4 21.3 1.0
CD B:PRO297 4.4 18.5 1.0
O B:ARG291 4.5 19.7 1.0
NH2 B:ARG291 4.5 23.2 1.0
CA B:LEU296 4.5 20.9 1.0
CA B:PRO297 4.5 20.1 1.0
NE B:ARG291 4.5 19.8 1.0
CA B:LYS295 4.5 22.8 1.0
CG B:PRO297 4.7 19.7 1.0
NH1 B:ARG291 4.7 27.3 1.0

Chlorine binding site 6 out of 6 in 5n6q

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Chlorine binding site 6 out of 6 in the Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with 2-Phenylacrylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with 2-Phenylacrylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:41.2
occ:1.00
 N B:GLU191 3.5 26.4 1.0
NH1 B:ARG207 3.8 26.3 1.0
OE1 B:GLU247 3.8 42.1 1.0
OE1 B:GLU191 3.9 48.2 1.0
O B:HOH533 3.9 26.3 1.0
CD B:GLU191 3.9 37.1 1.0
CG B:GLU191 3.9 34.0 1.0
O B:PHE189 4.0 19.9 1.0
CA B:SER190 4.1 19.7 1.0
CB B:GLU191 4.1 25.8 1.0
C B:SER190 4.3 26.5 1.0
O B:HOH530 4.3 28.7 1.0
CZ B:ARG207 4.3 33.3 1.0
CA B:GLU191 4.4 28.4 1.0
OE2 B:GLU191 4.5 41.1 1.0
OG1 B:THR244 4.6 25.7 1.0
NH2 B:ARG207 4.7 28.4 1.0
CD B:GLU247 4.7 42.3 1.0
OG B:SER190 4.8 24.9 1.0
O B:HOH545 4.8 29.8 1.0
CG2 B:THR244 4.9 31.1 1.0
C B:PHE189 4.9 20.9 1.0
CB B:SER190 4.9 24.0 1.0

Reference:

J.Waller, H.S.Toogood, V.Karuppiah, N.J.W.Rattray, D.J.Mansell, D.Leys, J.M.Gardiner, A.Fryszkowska, S.T.Ahmed, R.Bandichhor, G.P.Reddy, N.S.Scrutton. Structural Insights Into the Ene-Reductase Synthesis of Profens. Org. Biomol. Chem. V. 15 4440 2017.
ISSN: ESSN 1477-0539
PubMed: 28485453
DOI: 10.1039/C7OB00163K
Page generated: Sat Dec 12 12:08:34 2020

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