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Chlorine in PDB 2wes: Crystal Structures of Mutant E46Q of Tryptophan 5- Halogenase (Pyrh)

Protein crystallography data

The structure of Crystal Structures of Mutant E46Q of Tryptophan 5- Halogenase (Pyrh), PDB code: 2wes was solved by X.Zhu, J.H.Naismith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.25 / 2.50
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 137.570, 137.570, 309.121, 90.00, 90.00, 90.00
R / Rfree (%) 19.344 / 22.972

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structures of Mutant E46Q of Tryptophan 5- Halogenase (Pyrh) (pdb code 2wes). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structures of Mutant E46Q of Tryptophan 5- Halogenase (Pyrh), PDB code: 2wes:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 2wes

Go back to Chlorine Binding Sites List in 2wes
Chlorine binding site 1 out of 4 in the Crystal Structures of Mutant E46Q of Tryptophan 5- Halogenase (Pyrh)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structures of Mutant E46Q of Tryptophan 5- Halogenase (Pyrh) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl700

b:43.4
occ:1.00
 N A:GLY357 3.0 26.1 1.0
N A:THR356 3.1 26.4 1.0
C10 A:FAD650 3.2 35.6 1.0
N1 A:FAD650 3.3 35.8 1.0
CA A:PRO352 3.4 25.8 1.0
CB A:PRO352 3.4 25.6 1.0
C4X A:FAD650 3.5 36.2 1.0
C2 A:FAD650 3.5 37.2 1.0
O A:HOH2189 3.5 38.3 1.0
C4 A:FAD650 3.7 36.3 1.0
N3 A:FAD650 3.7 37.6 1.0
CA A:SER355 3.8 28.4 1.0
C A:SER355 3.8 27.1 1.0
N10 A:FAD650 3.8 35.9 1.0
CA A:GLY357 3.8 25.6 1.0
C A:THR356 4.0 26.4 1.0
CA A:THR356 4.0 26.4 1.0
O2 A:FAD650 4.2 37.6 1.0
N5 A:FAD650 4.2 36.3 1.0
N A:PRO352 4.2 26.2 1.0
OG1 A:THR356 4.2 27.4 1.0
CE1 A:PHE349 4.2 26.2 1.0
N A:SER355 4.3 28.4 1.0
C A:PRO352 4.4 26.2 1.0
O A:VAL350 4.4 26.1 1.0
C9A A:FAD650 4.5 36.4 1.0
O4 A:FAD650 4.5 32.8 1.0
C1' A:FAD650 4.5 37.7 1.0
O A:HOH2190 4.5 27.5 1.0
CG A:PRO352 4.6 26.3 1.0
O A:PRO352 4.6 26.1 1.0
C5X A:FAD650 4.6 35.6 1.0
O A:GLU351 4.7 26.7 1.0
C A:GLU351 4.7 26.4 1.0
CB A:THR356 4.8 26.1 1.0
CZ A:PHE349 4.8 24.8 1.0
CD A:PRO352 4.8 26.2 1.0
O A:SER355 4.8 26.3 1.0

Chlorine binding site 2 out of 4 in 2wes

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Chlorine binding site 2 out of 4 in the Crystal Structures of Mutant E46Q of Tryptophan 5- Halogenase (Pyrh)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structures of Mutant E46Q of Tryptophan 5- Halogenase (Pyrh) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl700

b:44.7
occ:1.00
 N B:GLY357 3.1 26.0 1.0
C10 B:FAD650 3.2 36.1 1.0
N B:THR356 3.2 26.7 1.0
N1 B:FAD650 3.2 36.1 1.0
CB B:PRO352 3.3 25.7 1.0
CA B:PRO352 3.4 26.1 1.0
C4X B:FAD650 3.4 36.4 1.0
O B:HOH2149 3.4 38.4 1.0
C2 B:FAD650 3.5 37.4 1.0
C4 B:FAD650 3.6 36.4 1.0
N3 B:FAD650 3.6 37.6 1.0
CA B:SER355 3.8 28.1 1.0
N10 B:FAD650 3.8 36.4 1.0
C B:SER355 3.8 27.3 1.0
CA B:GLY357 3.9 25.5 1.0
C B:THR356 4.0 26.6 1.0
CA B:THR356 4.1 26.4 1.0
N5 B:FAD650 4.1 36.5 1.0
O2 B:FAD650 4.1 37.8 1.0
N B:PRO352 4.3 26.7 1.0
CE1 B:PHE349 4.3 26.1 1.0
N B:SER355 4.3 28.2 1.0
OG1 B:THR356 4.4 27.5 1.0
O4 B:FAD650 4.4 32.7 1.0
C B:PRO352 4.4 26.2 1.0
C9A B:FAD650 4.4 36.6 1.0
O B:HOH2144 4.5 22.7 1.0
C1' B:FAD650 4.5 37.7 1.0
CG B:PRO352 4.5 26.2 1.0
C5X B:FAD650 4.6 36.0 1.0
O B:VAL350 4.6 26.3 1.0
O B:PRO352 4.7 25.9 1.0
O B:HOH2236 4.8 38.5 1.0
O B:GLU351 4.8 26.8 1.0
C B:GLU351 4.8 26.5 1.0
O B:SER355 4.8 26.8 1.0
CD B:PRO352 4.9 26.3 1.0
CB B:THR356 4.9 25.9 1.0
CZ B:PHE349 4.9 25.3 1.0

Chlorine binding site 3 out of 4 in 2wes

Go back to Chlorine Binding Sites List in 2wes
Chlorine binding site 3 out of 4 in the Crystal Structures of Mutant E46Q of Tryptophan 5- Halogenase (Pyrh)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structures of Mutant E46Q of Tryptophan 5- Halogenase (Pyrh) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl700

b:44.6
occ:1.00
 O C:HOH2119 3.0 38.5 1.0
N C:GLY357 3.0 26.1 1.0
N C:THR356 3.1 26.8 1.0
C10 C:FAD650 3.2 35.9 1.0
N1 C:FAD650 3.2 36.1 1.0
CB C:PRO352 3.4 25.6 1.0
C4X C:FAD650 3.4 36.0 1.0
CA C:PRO352 3.4 26.0 1.0
C2 C:FAD650 3.4 37.2 1.0
C4 C:FAD650 3.7 36.3 1.0
N3 C:FAD650 3.7 37.4 1.0
N10 C:FAD650 3.8 36.1 1.0
CA C:GLY357 3.8 25.4 1.0
C C:SER355 3.8 27.4 1.0
CA C:SER355 3.8 28.4 1.0
C C:THR356 4.0 26.8 1.0
CA C:THR356 4.0 26.4 1.0
O2 C:FAD650 4.1 37.8 1.0
N5 C:FAD650 4.1 36.1 1.0
OG1 C:THR356 4.1 27.6 1.0
N C:SER355 4.3 28.5 1.0
CE1 C:PHE349 4.3 26.0 1.0
N C:PRO352 4.3 26.5 1.0
C9A C:FAD650 4.4 36.2 1.0
O4 C:FAD650 4.5 32.9 1.0
C C:PRO352 4.5 26.3 1.0
C1' C:FAD650 4.5 37.7 1.0
O C:VAL350 4.5 26.3 1.0
C5X C:FAD650 4.6 35.8 1.0
CG C:PRO352 4.6 26.1 1.0
O C:PRO352 4.6 26.2 1.0
CB C:THR356 4.8 26.0 1.0
O C:GLU351 4.8 27.1 1.0
O C:SER355 4.8 26.7 1.0
O C:HOH2117 4.8 30.9 1.0
C C:GLU351 4.8 26.3 1.0
CZ C:PHE349 4.9 24.6 1.0
CD C:PRO352 4.9 26.2 1.0

Chlorine binding site 4 out of 4 in 2wes

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Chlorine binding site 4 out of 4 in the Crystal Structures of Mutant E46Q of Tryptophan 5- Halogenase (Pyrh)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structures of Mutant E46Q of Tryptophan 5- Halogenase (Pyrh) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl700

b:45.1
occ:1.00
 O D:HOH2101 3.0 40.5 1.0
N D:GLY357 3.0 26.3 1.0
N D:THR356 3.1 26.6 1.0
C10 D:FAD650 3.2 36.0 1.0
N1 D:FAD650 3.2 36.3 1.0
CB D:PRO352 3.4 25.5 1.0
CA D:PRO352 3.4 25.9 1.0
C4X D:FAD650 3.5 36.3 1.0
C2 D:FAD650 3.5 37.4 1.0
CA D:GLY357 3.7 25.7 1.0
N3 D:FAD650 3.7 37.6 1.0
C4 D:FAD650 3.7 36.3 1.0
C D:SER355 3.8 27.3 1.0
N10 D:FAD650 3.8 36.5 1.0
CA D:SER355 3.8 28.2 1.0
C D:THR356 4.0 26.5 1.0
CA D:THR356 4.0 26.3 1.0
OG1 D:THR356 4.1 27.8 1.0
O2 D:FAD650 4.2 37.7 1.0
N5 D:FAD650 4.2 36.5 1.0
CE1 D:PHE349 4.2 26.2 1.0
N D:PRO352 4.3 26.4 1.0
N D:SER355 4.4 28.3 1.0
C1' D:FAD650 4.5 37.7 1.0
C9A D:FAD650 4.5 36.5 1.0
C D:PRO352 4.5 26.2 1.0
O D:VAL350 4.5 26.3 1.0
O4 D:FAD650 4.5 32.7 1.0
CG D:PRO352 4.6 26.3 1.0
O D:HOH2103 4.6 28.7 1.0
C5X D:FAD650 4.6 35.9 1.0
CB D:THR356 4.7 26.1 1.0
O D:PRO352 4.8 26.0 1.0
O D:GLU351 4.8 26.8 1.0
C D:GLU351 4.8 26.2 1.0
O D:SER355 4.8 27.0 1.0
CZ D:PHE349 4.9 25.1 1.0
CD D:PRO352 4.9 26.2 1.0

Reference:

X.Zhu, W.De Laurentis, K.Leang, J.Herrmann, K.Ihlefeld, K.H.Van Pee, J.H.Naismith. Structural Insights in the Regioselectivity in the Enzymatic Chlorination of Tryptophan. J.Mol.Biol. V. 391 74 2009.
ISSN: ISSN 0022-2836
PubMed: 19501593
DOI: 10.1016/J.JMB.2009.06.008
Page generated: Sat Jul 20 12:46:00 2024

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