Bromine in PDB 6bzt: Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad

Enzymatic activity of Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad

All present enzymatic activity of Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad:
3.8.1.1;

Protein crystallography data

The structure of Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad, PDB code: 6bzt was solved by A.H.Pang, S.Garneau-Tsodikova, O.V.Tsodikov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.00 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 63.974, 157.462, 213.036, 90.00, 90.00, 90.00
R / Rfree (%) 20.7 / 24.4

Other elements in 6bzt:

The structure of Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad also contains other interesting chemical elements:

Calcium (Ca) 2 atoms
Chlorine (Cl) 5 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad (pdb code 6bzt). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 9 binding sites of Bromine where determined in the Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad, PDB code: 6bzt:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Bromine binding site 1 out of 9 in 6bzt

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Bromine binding site 1 out of 9 in the Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br603

b:30.4
occ:1.00
 O A:HOH964 3.2 23.3 1.0
O A:HOH863 3.3 19.2 1.0
CD1 A:TYR68 3.7 18.9 1.0
ND1 A:HIS71 3.9 17.6 1.0
CG A:LYS74 4.0 18.6 1.0
CE1 A:TYR68 4.1 19.3 1.0
CB A:ALA67 4.1 17.0 1.0
CE1 A:HIS71 4.1 17.7 1.0
C A:ALA67 4.1 16.9 1.0
N A:TYR68 4.2 17.1 1.0
CE A:LYS74 4.2 19.3 1.0
O A:ALA67 4.2 16.8 1.0
CA A:TYR68 4.4 17.2 1.0
CD A:LYS74 4.5 19.0 1.0
CA A:ALA67 4.8 17.0 1.0
CB A:LYS74 4.8 18.2 1.0
CG A:TYR68 4.9 18.4 1.0

Bromine binding site 2 out of 9 in 6bzt

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Bromine binding site 2 out of 9 in the Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br604

b:69.8
occ:1.00
 O A:HOH703 3.3 34.3 1.0
NE2 A:HIS391 3.5 18.4 1.0
O A:HOH822 3.6 33.1 1.0
ND1 A:HIS476 3.6 21.7 1.0
CB A:HIS476 3.8 21.4 1.0
CA A:ASN473 3.9 21.6 1.0
CE1 A:HIS391 3.9 18.3 1.0
CG A:HIS476 4.0 21.4 1.0
OD1 A:ASN473 4.2 24.1 1.0
N A:ASN473 4.2 21.2 1.0
O A:ALA472 4.2 20.5 1.0
C A:ALA472 4.3 20.9 1.0
CB A:ASN473 4.4 22.4 1.0
CE1 A:HIS476 4.6 21.6 1.0
CG2 A:VAL395 4.6 15.2 1.0
CG A:ASN473 4.7 23.2 1.0
CD2 A:HIS391 4.8 18.1 1.0
CB A:ALA472 4.8 20.7 1.0

Bromine binding site 3 out of 9 in 6bzt

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Bromine binding site 3 out of 9 in the Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br605

b:84.0
occ:1.00
 N A:ILE494 3.6 23.5 1.0
N A:SER495 3.9 22.8 1.0
CA A:ARG493 4.1 24.8 1.0
C A:ARG493 4.1 24.1 1.0
O A:SER492 4.3 22.2 1.0
OG A:SER495 4.4 22.9 1.0
CB A:SER495 4.4 22.7 1.0
CA A:ILE494 4.4 23.3 1.0
CB A:ILE494 4.5 23.2 1.0
C A:ILE494 4.7 23.1 1.0
CB A:ARG493 4.8 26.6 1.0
CA A:SER495 4.8 22.6 1.0
CG1 A:ILE494 4.9 23.2 1.0

Bromine binding site 4 out of 9 in 6bzt

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Bromine binding site 4 out of 9 in the Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br606

b:39.1
occ:1.00
 ND1 A:HIS391 3.7 18.2 1.0
CE2 A:PHE390 3.7 17.6 1.0
ND2 A:ASN394 3.7 15.3 1.0
CD2 A:PHE390 3.9 17.6 1.0
O A:HOH846 4.1 21.8 1.0
CA A:HIS391 4.2 17.1 1.0
CB A:HIS391 4.2 17.5 1.0
CG A:HIS391 4.4 17.9 1.0
CE1 A:HIS391 4.7 18.3 1.0
CB A:ASN394 4.7 15.2 1.0
CG A:ASN394 4.7 15.2 1.0
CG2 A:ILE494 4.8 23.3 1.0
N A:HIS391 4.9 17.2 1.0
CZ A:PHE390 4.9 17.7 1.0
CD A:ARG497 5.0 20.0 1.0

Bromine binding site 5 out of 9 in 6bzt

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Bromine binding site 5 out of 9 in the Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br603

b:76.9
occ:1.00
 O B:HOH834 3.3 29.3 1.0
ND1 B:HIS476 3.6 25.6 1.0
NE2 B:HIS391 3.8 17.1 1.0
CA B:ASN473 4.0 18.7 1.0
OD1 B:ASN473 4.1 18.8 1.0
CB B:ASN473 4.2 18.8 1.0
N B:ASN473 4.3 18.8 1.0
CB B:HIS476 4.3 23.9 1.0
CG B:HIS476 4.4 24.7 1.0
CE1 B:HIS391 4.4 17.0 1.0
CE1 B:HIS476 4.6 25.6 1.0
CG B:ASN473 4.6 18.8 1.0
C B:ALA472 4.7 19.0 1.0
O B:ALA472 4.8 18.8 1.0
CD2 B:HIS391 4.9 16.9 1.0

Bromine binding site 6 out of 9 in 6bzt

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Bromine binding site 6 out of 9 in the Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br604

b:78.2
occ:1.00
 O B:HOH931 3.0 35.5 1.0
ND1 B:HIS391 3.6 16.9 1.0
ND2 B:ASN394 3.7 16.4 1.0
CE2 B:PHE390 3.9 16.1 1.0
O B:HOH811 4.1 30.7 1.0
CD2 B:PHE390 4.1 16.1 1.0
CA B:HIS391 4.4 15.7 1.0
CB B:HIS391 4.4 16.1 1.0
CG B:HIS391 4.5 16.6 1.0
CE1 B:HIS391 4.5 17.0 1.0
CG2 B:ILE494 4.7 35.0 1.0
CG B:ASN394 4.7 16.1 1.0
CB B:ASN394 4.8 15.6 1.0
CD B:ARG497 5.0 30.9 1.0

Bromine binding site 7 out of 9 in 6bzt

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Bromine binding site 7 out of 9 in the Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br603

b:41.2
occ:1.00
 NE C:ARG55 3.6 20.8 1.0
CG C:ARG55 4.0 19.1 1.0
CD C:ARG55 4.2 19.9 1.0
CB C:ALA67 4.3 19.1 1.0
CE1 C:HIS71 4.3 21.7 1.0
NZ C:LYS59 4.3 27.3 1.0
CZ C:ARG55 4.4 21.5 1.0
BR C:BR604 4.4 37.5 1.0
NH2 C:ARG55 4.5 21.8 1.0
CB C:ARG55 4.6 18.5 1.0
OE2 C:GLU419 4.8 34.0 1.0

Bromine binding site 8 out of 9 in 6bzt

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Bromine binding site 8 out of 9 in the Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br604

b:37.5
occ:1.00
 ND1 C:HIS71 3.8 21.9 1.0
CD1 C:TYR68 3.8 20.1 1.0
CE1 C:HIS71 4.0 21.7 1.0
CB C:ALA67 4.1 19.1 1.0
CE1 C:TYR68 4.1 20.4 1.0
C C:ALA67 4.2 19.0 1.0
O C:ALA67 4.2 19.0 1.0
CG C:LYS74 4.3 23.3 1.0
CE C:LYS74 4.3 24.7 1.0
N C:TYR68 4.3 19.0 1.0
BR C:BR603 4.4 41.2 1.0
CA C:TYR68 4.5 19.0 1.0
CD C:LYS74 4.6 24.1 1.0
CA C:ALA67 4.8 19.1 1.0
CG C:TYR68 5.0 19.8 1.0
NZ C:LYS74 5.0 25.2 1.0
O C:PRO64 5.0 21.8 1.0

Bromine binding site 9 out of 9 in 6bzt

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Bromine binding site 9 out of 9 in the Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Crystal Structure of Halogenase Pltm L111Y Mutant in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br604

b:78.9
occ:1.00
 NE2 D:GLN412 3.6 32.1 1.0
NH1 D:ARG55 3.6 25.9 1.0
NH2 D:ARG55 3.7 25.9 1.0
NE2 D:HIS416 3.7 42.6 1.0
CE1 D:HIS416 4.0 42.6 1.0
CZ D:ARG55 4.1 25.4 1.0
CE1 D:PHE52 4.3 23.8 1.0
CD D:GLN412 4.7 31.9 1.0
CG D:GLN412 4.9 31.1 1.0
CZ D:PHE52 4.9 23.8 1.0
CD2 D:HIS416 5.0 41.9 1.0

Reference:

S.Mori, A.H.Pang, N.Thamban Chandrika, S.Garneau-Tsodikova, O.V.Tsodikov. Unusual Substrate and Halide Versatility of Phenolic Halogenase Pltm. Nat Commun V. 10 1255 2019.
ISSN: ESSN 2041-1723
PubMed: 30890712
DOI: 10.1038/S41467-019-09215-9
Page generated: Sat Dec 12 02:32:25 2020

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