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Chlorine in PDB 2wet: Crystal Structure of Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan)

Protein crystallography data

The structure of Crystal Structure of Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan), PDB code: 2wet was solved by W.De Laurentis, X.Zhu, J.H.Naismith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.06 / 2.40
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 137.530, 137.530, 307.830, 90.00, 90.00, 90.00
R / Rfree (%) 19.633 / 23.38

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan) (pdb code 2wet). 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 Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan), PDB code: 2wet:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 2wet

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Chlorine binding site 1 out of 8 in the Crystal Structure of Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan)


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 Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl700

b:35.7
occ:1.00
 N A:GLY357 3.1 17.6 1.0
N A:THR356 3.2 19.1 1.0
O A:HOH2148 3.2 14.4 1.0
C10 A:FAD1513 3.2 26.5 1.0
N1 A:FAD1513 3.3 27.0 1.0
CA A:PRO352 3.3 18.8 1.0
CB A:PRO352 3.4 19.1 1.0
C4X A:FAD1513 3.5 27.4 1.0
C2 A:FAD1513 3.5 26.3 1.0
C4 A:FAD1513 3.7 27.1 1.0
N10 A:FAD1513 3.8 26.1 1.0
N3 A:FAD1513 3.8 26.9 1.0
CA A:GLY357 3.8 17.5 1.0
CA A:SER355 3.9 21.1 1.0
C A:SER355 3.9 19.9 1.0
OG1 A:THR356 4.0 19.9 1.0
C A:THR356 4.0 18.8 1.0
CE1 A:PHE349 4.1 18.4 1.0
CA A:THR356 4.1 18.7 1.0
N A:PRO352 4.1 19.0 1.0
O2 A:FAD1513 4.2 25.8 1.0
N5 A:FAD1513 4.2 26.8 1.0
O A:VAL350 4.2 19.4 1.0
C A:PRO352 4.3 19.1 1.0
N A:SER355 4.3 20.3 1.0
C9A A:FAD1513 4.4 26.4 1.0
O4 A:FAD1513 4.5 27.3 1.0
O A:HOH2144 4.5 19.9 1.0
C1' A:FAD1513 4.6 25.2 1.0
O A:GLU351 4.6 19.8 1.0
C A:GLU351 4.6 19.3 1.0
O A:PRO352 4.6 18.4 1.0
C5X A:FAD1513 4.6 26.7 1.0
CG A:PRO352 4.6 18.0 1.0
CZ A:PHE349 4.7 16.9 1.0
CB A:THR356 4.7 18.8 1.0
CD A:PRO352 4.7 18.9 1.0
CD1 A:PHE349 5.0 19.3 1.0
O A:SER355 5.0 19.1 1.0

Chlorine binding site 2 out of 8 in 2wet

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Chlorine binding site 2 out of 8 in the Crystal Structure of Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan)


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 Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1514

b:50.2
occ:1.00
 O D:HOH2082 2.7 21.7 1.0
NZ A:LYS370 3.5 31.2 1.0
NE2 A:GLN367 4.1 15.5 1.0
O A:HOH2155 4.1 20.2 1.0
CE A:LYS370 4.3 29.5 1.0
O A:HOH2156 4.3 32.9 1.0
NH2 A:ARG388 4.4 19.3 1.0
CD A:LYS370 4.8 25.4 1.0
O A:HOH2154 4.9 13.8 1.0
NH1 A:ARG388 4.9 19.3 1.0
OE1 A:GLN367 4.9 17.1 1.0
OE1 D:GLU441 5.0 30.1 1.0
O A:HOH2051 5.0 24.5 1.0
CD A:GLN367 5.0 17.1 1.0

Chlorine binding site 3 out of 8 in 2wet

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Chlorine binding site 3 out of 8 in the Crystal Structure of Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan)


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 Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl700

b:51.0
occ:1.00
 N B:GLY357 3.1 18.5 1.0
CA B:PRO352 3.1 18.7 1.0
N B:THR356 3.3 19.4 1.0
CB B:PRO352 3.3 17.8 1.0
C10 B:FAD1652 3.3 27.0 1.0
N1 B:FAD1652 3.3 27.7 1.0
C4X B:FAD1652 3.7 27.8 1.0
C2 B:FAD1652 3.7 27.1 1.0
N10 B:FAD1652 3.8 26.6 1.0
CA B:GLY357 3.8 18.6 1.0
OG1 B:THR356 3.8 20.5 1.0
N B:PRO352 3.9 19.0 1.0
CA B:SER355 3.9 21.2 1.0
C B:SER355 3.9 20.4 1.0
C B:THR356 4.0 19.0 1.0
C4 B:FAD1652 4.0 27.6 1.0
N3 B:FAD1652 4.0 27.7 1.0
CA B:THR356 4.1 19.2 1.0
O B:VAL350 4.1 21.1 1.0
O B:HOH2109 4.2 15.9 1.0
CE1 B:PHE349 4.2 22.4 1.0
C B:PRO352 4.3 19.1 1.0
O B:GLU351 4.4 19.5 1.0
N5 B:FAD1652 4.4 27.6 1.0
C B:GLU351 4.4 19.6 1.0
O2 B:FAD1652 4.4 26.3 1.0
C1' B:FAD1652 4.4 25.5 1.0
C9A B:FAD1652 4.4 26.7 1.0
CG B:PRO352 4.5 18.2 1.0
N B:SER355 4.5 20.3 1.0
CB B:THR356 4.6 18.8 1.0
CD B:PRO352 4.6 18.9 1.0
O B:PRO352 4.7 18.4 1.0
C5X B:FAD1652 4.7 27.0 1.0
O4 B:FAD1652 4.9 27.4 1.0
CD1 B:PHE349 5.0 20.6 1.0
CZ B:PHE349 5.0 20.5 1.0

Chlorine binding site 4 out of 8 in 2wet

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Chlorine binding site 4 out of 8 in the Crystal Structure of Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan)


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 Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1653

b:53.3
occ:1.00
 CB B:ALA158 3.2 50.1 1.0
NZ B:LYS370 3.7 30.4 1.0
CD B:LYS370 3.8 27.2 1.0
NE2 B:GLN367 3.9 13.9 1.0
O C:HOH2158 4.1 40.1 1.0
CE B:LYS370 4.3 28.4 1.0
NH2 B:ARG388 4.3 26.1 1.0
OG1 B:THR156 4.3 51.5 1.0
CA B:ALA158 4.7 50.0 1.0
NH1 B:ARG388 4.7 25.5 1.0
CZ B:ARG388 4.9 24.4 1.0
CD B:GLN367 4.9 17.0 1.0
OE2 B:GLU159 5.0 50.0 1.0
OE1 C:GLU441 5.0 30.3 1.0

Chlorine binding site 5 out of 8 in 2wet

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Chlorine binding site 5 out of 8 in the Crystal Structure of Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan)


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 Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl700

b:37.5
occ:1.00
 O C:HOH2109 3.0 24.2 1.0
N C:GLY357 3.1 17.7 1.0
C10 C:FAD1513 3.2 26.7 1.0
N1 C:FAD1513 3.3 27.1 1.0
N C:THR356 3.3 19.5 1.0
CA C:PRO352 3.3 18.9 1.0
CB C:PRO352 3.4 18.9 1.0
C4X C:FAD1513 3.5 27.6 1.0
C2 C:FAD1513 3.6 26.7 1.0
N10 C:FAD1513 3.7 26.2 1.0
CA C:GLY357 3.8 17.6 1.0
C4 C:FAD1513 3.9 27.5 1.0
N3 C:FAD1513 3.9 27.4 1.0
CE1 C:PHE349 3.9 18.5 1.0
OG1 C:THR356 4.0 20.2 1.0
CA C:SER355 4.0 21.0 1.0
C C:SER355 4.0 19.9 1.0
C C:THR356 4.1 19.0 1.0
N C:PRO352 4.1 19.0 1.0
O C:VAL350 4.1 18.8 1.0
CA C:THR356 4.2 18.9 1.0
N5 C:FAD1513 4.2 27.1 1.0
O2 C:FAD1513 4.3 26.1 1.0
C9A C:FAD1513 4.3 26.3 1.0
C C:PRO352 4.4 19.1 1.0
C1' C:FAD1513 4.4 25.2 1.0
O C:HOH2105 4.4 20.3 1.0
N C:SER355 4.5 20.6 1.0
O C:GLU351 4.5 19.6 1.0
CZ C:PHE349 4.5 16.6 1.0
C5X C:FAD1513 4.6 26.8 1.0
C C:GLU351 4.6 19.4 1.0
CG C:PRO352 4.7 18.2 1.0
O4 C:FAD1513 4.7 27.3 1.0
O C:PRO352 4.7 18.4 1.0
CD C:PRO352 4.7 18.9 1.0
CB C:THR356 4.8 18.6 1.0
CD1 C:PHE349 4.8 19.1 1.0

Chlorine binding site 6 out of 8 in 2wet

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Chlorine binding site 6 out of 8 in the Crystal Structure of Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan)


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 Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1515

b:41.9
occ:1.00
 O B:HOH2164 3.3 26.5 1.0
NZ C:LYS370 3.5 31.5 1.0
O C:HOH2116 3.7 40.8 1.0
O B:HOH2163 3.8 13.7 1.0
O C:HOH2115 3.9 18.7 1.0
NE2 C:GLN367 4.1 15.2 1.0
CE C:LYS370 4.1 29.7 1.0
O C:HOH2129 4.2 21.0 1.0
NH2 C:ARG388 4.3 18.9 1.0
CD C:LYS370 4.8 25.7 1.0
OE1 B:GLU441 4.8 33.5 1.0
NH1 C:ARG388 4.9 19.6 1.0
OE1 C:GLN367 4.9 17.7 1.0
O C:HOH2114 4.9 17.6 1.0
CZ C:ARG388 5.0 18.2 1.0
CD C:GLN367 5.0 17.2 1.0

Chlorine binding site 7 out of 8 in 2wet

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Chlorine binding site 7 out of 8 in the Crystal Structure of Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan)


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 Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl700

b:39.9
occ:1.00
 O D:HOH2043 3.0 30.5 1.0
N D:GLY357 3.0 18.1 1.0
N D:THR356 3.2 19.4 1.0
N1 D:FAD1513 3.2 27.3 1.0
C10 D:FAD1513 3.2 26.9 1.0
CA D:PRO352 3.3 19.0 1.0
CB D:PRO352 3.4 19.2 1.0
C2 D:FAD1513 3.6 26.9 1.0
C4X D:FAD1513 3.6 27.6 1.0
CA D:GLY357 3.7 17.7 1.0
N10 D:FAD1513 3.7 26.7 1.0
N3 D:FAD1513 3.9 27.5 1.0
CA D:SER355 3.9 20.9 1.0
C4 D:FAD1513 3.9 27.5 1.0
C D:SER355 3.9 19.9 1.0
C D:THR356 4.0 18.9 1.0
OG1 D:THR356 4.0 19.9 1.0
CA D:THR356 4.1 18.8 1.0
CE1 D:PHE349 4.1 18.7 1.0
O2 D:FAD1513 4.2 26.1 1.0
N D:PRO352 4.2 19.1 1.0
O D:VAL350 4.3 18.8 1.0
C D:PRO352 4.3 19.1 1.0
N5 D:FAD1513 4.4 27.2 1.0
C1' D:FAD1513 4.4 25.4 1.0
N D:SER355 4.4 20.5 1.0
O D:HOH2045 4.5 9.6 1.0
C9A D:FAD1513 4.5 26.6 1.0
O D:PRO352 4.6 18.5 1.0
O D:GLU351 4.7 19.7 1.0
C D:GLU351 4.7 19.3 1.0
CG D:PRO352 4.7 18.1 1.0
CB D:THR356 4.7 18.8 1.0
CZ D:PHE349 4.7 16.4 1.0
C5X D:FAD1513 4.7 26.9 1.0
O4 D:FAD1513 4.8 27.4 1.0
CD D:PRO352 4.8 18.8 1.0
O D:SER355 5.0 19.1 1.0
CD1 D:PHE349 5.0 19.3 1.0

Chlorine binding site 8 out of 8 in 2wet

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Chlorine binding site 8 out of 8 in the Crystal Structure of Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan)


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 Tryptophan 5-Halogenase (Pyrh) Complex with Fad (Tryptophan) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1514

b:49.7
occ:1.00
 O A:HOH2208 2.9 26.0 1.0
O D:HOH2049 3.6 19.6 1.0
NZ D:LYS370 3.7 31.1 1.0
O A:HOH2207 4.0 14.7 1.0
NE2 D:GLN367 4.1 15.8 1.0
NH2 D:ARG388 4.1 19.5 1.0
O D:HOH2064 4.2 23.4 1.0
CE D:LYS370 4.4 29.6 1.0
O A:HOH2013 4.5 24.8 1.0
O D:HOH2050 4.7 48.1 1.0
NH1 D:ARG388 4.7 19.6 1.0
CZ D:ARG388 4.8 18.2 1.0
CD D:LYS370 4.9 25.6 1.0
OE1 D:GLN367 4.9 17.4 1.0
OE1 A:GLU441 5.0 30.1 1.0
CD D:GLN367 5.0 17.3 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 12:46:17 2024

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