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Chlorine in PDB 4awu: Crystal Structure of the Oxidized Shewanella Yellow Enzyme 1 (SYE1) M25L Mutant in Complex with Para-Chlorophenol

Enzymatic activity of Crystal Structure of the Oxidized Shewanella Yellow Enzyme 1 (SYE1) M25L Mutant in Complex with Para-Chlorophenol

All present enzymatic activity of Crystal Structure of the Oxidized Shewanella Yellow Enzyme 1 (SYE1) M25L Mutant in Complex with Para-Chlorophenol:
1.6.99.1;

Protein crystallography data

The structure of Crystal Structure of the Oxidized Shewanella Yellow Enzyme 1 (SYE1) M25L Mutant in Complex with Para-Chlorophenol, PDB code: 4awu was solved by J.Elegheert, A.Brige, S.N.Savvides, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.00 / 1.69
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 47.820, 83.670, 87.820, 90.00, 90.00, 90.00
R / Rfree (%) 16.9 / 19.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Oxidized Shewanella Yellow Enzyme 1 (SYE1) M25L Mutant in Complex with Para-Chlorophenol (pdb code 4awu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the Oxidized Shewanella Yellow Enzyme 1 (SYE1) M25L Mutant in Complex with Para-Chlorophenol, PDB code: 4awu:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4awu

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Chlorine binding site 1 out of 3 in the Crystal Structure of the Oxidized Shewanella Yellow Enzyme 1 (SYE1) M25L Mutant in Complex with Para-Chlorophenol


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 the Oxidized Shewanella Yellow Enzyme 1 (SYE1) M25L Mutant in Complex with Para-Chlorophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:19.8
occ:1.00
CL9 A:4CH502 0.0 19.8 1.0
C4 A:4CH502 1.7 14.4 1.0
C5 A:4CH502 2.7 15.8 1.0
C3 A:4CH502 2.7 14.9 1.0
CE1 A:PHE350 3.4 16.7 1.0
C6 A:FMN500 3.5 13.2 1.0
CZ A:PHE350 3.6 16.0 1.0
C5A A:FMN500 3.8 12.8 1.0
O A:HOH2114 3.8 39.0 1.0
CB A:THR26 3.9 13.3 1.0
N5 A:FMN500 4.0 13.3 1.0
C6 A:4CH502 4.0 15.6 1.0
C2 A:4CH502 4.0 13.7 1.0
CZ2 A:TRP274 4.1 24.0 1.0
C7 A:FMN500 4.2 12.8 1.0
CG2 A:THR26 4.4 15.8 1.0
OG1 A:THR26 4.4 16.0 1.0
C1 A:4CH502 4.5 16.3 1.0
CD1 A:PHE350 4.6 18.7 1.0
C7M A:FMN500 4.6 12.6 1.0
O A:HOH2305 4.7 40.6 1.0
C9A A:FMN500 4.7 11.5 1.0
CE2 A:PHE350 4.8 14.9 1.0
O A:THR26 4.8 15.1 1.0
CH2 A:TRP274 4.8 32.7 1.0
C4A A:FMN500 4.9 12.1 1.0
C8 A:FMN500 4.9 14.4 1.0

Chlorine binding site 2 out of 3 in 4awu

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Chlorine binding site 2 out of 3 in the Crystal Structure of the Oxidized Shewanella Yellow Enzyme 1 (SYE1) M25L Mutant in Complex with Para-Chlorophenol


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 the Oxidized Shewanella Yellow Enzyme 1 (SYE1) M25L Mutant in Complex with Para-Chlorophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:36.3
occ:1.00
CL9 A:4CH503 0.0 36.3 1.0
C4 A:4CH503 1.7 26.4 1.0
C3 A:4CH503 2.7 24.6 1.0
C5 A:4CH503 2.7 22.0 1.0
CE2 A:PHE142 3.7 38.2 1.0
CD2 A:PHE132 3.7 29.8 1.0
CZ A:PHE142 3.8 35.8 1.0
CE2 A:PHE132 3.9 27.6 1.0
CB A:PHE350 4.0 16.4 1.0
C2 A:4CH503 4.0 19.8 1.0
C6 A:4CH503 4.0 24.1 1.0
CD2 A:PHE350 4.1 17.1 1.0
O A:HOH2377 4.3 30.5 1.0
CG A:PHE350 4.4 12.1 1.0
CG A:PHE132 4.5 28.4 1.0
C1 A:4CH503 4.5 18.6 1.0
CZ A:PHE132 4.7 29.6 1.0
O A:PHE350 4.8 20.4 1.0
CD2 A:PHE142 4.8 42.6 1.0
CE1 A:PHE142 5.0 48.0 1.0

Chlorine binding site 3 out of 3 in 4awu

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Chlorine binding site 3 out of 3 in the Crystal Structure of the Oxidized Shewanella Yellow Enzyme 1 (SYE1) M25L Mutant in Complex with Para-Chlorophenol


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 the Oxidized Shewanella Yellow Enzyme 1 (SYE1) M25L Mutant in Complex with Para-Chlorophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl504

b:42.0
occ:1.00
CL9 A:4CH504 0.0 42.0 1.0
C4 A:4CH504 1.7 31.0 1.0
C3 A:4CH504 2.7 30.5 1.0
C5 A:4CH504 2.7 30.6 1.0
CG A:GLU88 3.6 21.2 1.0
C2 A:4CH504 4.0 30.5 1.0
C6 A:4CH504 4.0 29.1 1.0
CB A:GLU88 4.3 17.7 1.0
CD A:GLU88 4.3 26.4 1.0
C1 A:4CH504 4.5 32.6 1.0
CG A:ARG84 4.7 24.6 1.0
OE1 A:GLU88 4.8 31.0 1.0
CD A:ARG84 4.9 21.4 1.0
OE2 A:GLU88 4.9 25.2 1.0

Reference:

J.Elegheert, E.Pauwels, G.Wille, A.Brige, S.N.Savvides. Modulation of Isoalloxazine Ring Planarity Influences Fmn Electronic Properties in Old Yellow Enzymes To Be Published.
Page generated: Fri Jul 11 13:03:13 2025

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