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Chlorine in PDB 4hpj: Crystal Structure of Tryptophan Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site

Enzymatic activity of Crystal Structure of Tryptophan Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site

All present enzymatic activity of Crystal Structure of Tryptophan Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site:
4.2.1.20;

Protein crystallography data

The structure of Crystal Structure of Tryptophan Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site, PDB code: 4hpj was solved by E.Hilario, D.Niks, M.F.Dunn, L.J.Mueller, L.Fan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.67 / 1.45
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 184.329, 59.716, 67.527, 90.00, 94.68, 90.00
R / Rfree (%) 14.7 / 18.9

Other elements in 4hpj:

The structure of Crystal Structure of Tryptophan Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Caesium (Cs) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Tryptophan Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site (pdb code 4hpj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of Tryptophan Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site, PDB code: 4hpj:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 4hpj

Go back to Chlorine Binding Sites List in 4hpj
Chlorine binding site 1 out of 7 in the Crystal Structure of Tryptophan Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site


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 Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:62.5
occ:1.00
 O B:HOH651 3.0 21.5 1.0
O A:HOH430 3.0 20.7 1.0
O A:HOH610 3.5 42.3 1.0
O A:HOH596 3.7 35.6 1.0
CG A:PRO138 3.8 13.7 1.0
O B:HOH740 3.9 31.9 1.0
CB A:PRO138 4.2 12.7 1.0
O B:HOH617 4.4 20.6 1.0
CD A:PRO138 4.5 12.6 1.0
O B:HOH847 4.5 17.1 1.0
O A:HOH444 4.7 28.6 1.0
NZ B:LYS283 4.8 15.8 1.0
O B:HOH582 4.8 23.2 1.0
O A:HOH594 4.9 14.8 1.0

Chlorine binding site 2 out of 7 in 4hpj

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Chlorine binding site 2 out of 7 in the Crystal Structure of Tryptophan Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site


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 Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl407

b:69.0
occ:1.00
 O B:HOH859 3.1 72.4 1.0
ND2 B:ASN6 3.5 22.0 1.0
CB B:ASN6 3.8 14.8 1.0
CG B:ASN6 4.1 15.3 1.0
O B:HOH579 4.2 21.2 1.0
O B:HOH553 4.2 25.0 1.0
CL B:CL408 4.6 49.7 1.0
O B:HOH890 4.9 28.2 1.0
O B:HOH892 5.0 37.9 1.0

Chlorine binding site 3 out of 7 in 4hpj

Go back to Chlorine Binding Sites List in 4hpj
Chlorine binding site 3 out of 7 in the Crystal Structure of Tryptophan Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site


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 Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl408

b:49.7
occ:1.00
 O B:HOH892 3.0 37.9 1.0
O B:HOH578 3.1 19.0 1.0
CD2 B:PHE9 3.6 10.1 1.0
CE2 B:PHE9 4.1 11.3 1.0
CE2 B:TYR315 4.2 14.2 1.0
CD2 B:TYR315 4.5 11.4 1.0
NE2 B:GLN312 4.5 10.8 1.0
O B:HOH639 4.6 27.6 1.0
CL B:CL407 4.6 69.0 1.0
O B:HOH811 4.7 36.1 1.0
CG B:PHE9 4.7 8.4 1.0
O B:HOH579 4.7 21.2 1.0
O B:HOH890 4.7 28.2 1.0
CB B:PHE9 4.9 8.8 1.0
CA B:PHE9 5.0 9.6 1.0

Chlorine binding site 4 out of 7 in 4hpj

Go back to Chlorine Binding Sites List in 4hpj
Chlorine binding site 4 out of 7 in the Crystal Structure of Tryptophan Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site


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 Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl409

b:66.2
occ:1.00
 O B:HOH562 3.8 21.4 1.0
O B:HOH856 4.1 31.0 1.0
CD2 B:TYR8 4.2 11.1 1.0
CG B:TYR8 4.3 10.1 1.0
CE2 B:TYR8 4.4 11.2 1.0
O B:HOH861 4.4 48.7 1.0
CD1 B:TYR8 4.4 10.0 1.0
CZ B:TYR8 4.5 12.2 1.0
CE1 B:TYR8 4.5 11.1 1.0
O B:HOH617 4.6 20.6 1.0
O B:GLY10 4.7 13.0 1.0
O B:HOH782 4.7 27.4 1.0
CB B:TYR8 4.9 10.4 1.0
O B:HOH740 5.0 31.9 1.0
O A:HOH430 5.0 20.7 1.0

Chlorine binding site 5 out of 7 in 4hpj

Go back to Chlorine Binding Sites List in 4hpj
Chlorine binding site 5 out of 7 in the Crystal Structure of Tryptophan Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site


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 Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl410

b:71.3
occ:1.00
 O B:HOH858 3.2 38.9 1.0
ND2 B:ASN6 4.0 22.0 1.0
O B:HOH859 4.1 72.4 1.0
O4 B:PEG403 4.4 50.4 1.0
O B:HOH890 4.7 28.2 1.0
O B:HOH856 4.8 31.0 1.0
O B:HOH860 5.0 49.3 1.0

Chlorine binding site 6 out of 7 in 4hpj

Go back to Chlorine Binding Sites List in 4hpj
Chlorine binding site 6 out of 7 in the Crystal Structure of Tryptophan Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site


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 Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl411

b:49.7
occ:1.00
 O A:HOH466 2.8 27.8 1.0
O B:HOH672 3.2 32.6 1.0
O B:ILE20 3.3 16.3 1.0
O B:HOH712 3.4 31.5 1.0
OH B:TYR181 3.7 27.9 1.0
CG B:PRO23 3.7 15.9 1.0
CB A:ASN157 3.9 45.5 1.0
CD B:PRO23 4.1 13.8 1.0
CB A:PRO155 4.1 21.7 1.0
CD1 B:ILE20 4.1 23.6 1.0
C B:ILE20 4.1 14.6 1.0
O A:ASN157 4.2 41.8 1.0
O B:HOH565 4.2 20.3 1.0
C A:ASN157 4.2 40.9 1.0
N A:ASN157 4.2 31.1 1.0
CA B:ILE20 4.3 15.7 1.0
CA A:ASN157 4.3 38.4 1.0
CG1 B:ILE20 4.3 21.2 1.0
CZ B:TYR181 4.5 21.8 1.0
CB B:PRO23 4.5 15.3 1.0
CG A:PRO155 4.7 25.0 1.0
O A:HOH556 4.7 46.6 1.0
CE1 B:TYR181 4.8 22.8 1.0
N A:ALA158 4.9 29.6 1.0
CB B:ILE20 4.9 18.4 1.0
ND2 A:ASN157 5.0 46.0 1.0
O A:HOH618 5.0 28.6 1.0

Chlorine binding site 7 out of 7 in 4hpj

Go back to Chlorine Binding Sites List in 4hpj
Chlorine binding site 7 out of 7 in the Crystal Structure of Tryptophan Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site


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 Synthase at 1.45 A Resolution in Complex with 2-Aminophenol Quinonoid in the Beta Site and the F9 Inhibitor in the Alpha Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl412

b:49.1
occ:1.00
 O B:HOH566 2.7 23.4 1.0
O B:HOH810 3.0 39.9 1.0
O B:HOH895 3.0 41.0 1.0
O B:HOH611 3.6 22.8 1.0
OE2 B:GLU263 3.7 23.7 1.0
O B:HIS260 3.9 14.8 1.0
C1 B:PEG404 4.0 32.7 1.0
CG2 B:THR328 4.3 11.6 1.0
C2 B:PEG404 4.3 28.3 1.0
CA B:GLY261 4.3 11.4 1.0
O B:HOH838 4.3 34.9 1.0
O B:HOH823 4.4 45.4 1.0
O1 B:PEG404 4.5 31.4 1.0
O B:HOH635 4.6 24.8 1.0
C B:HIS260 4.7 12.0 1.0
CD B:GLU263 4.7 19.5 1.0
OE1 B:GLU263 4.8 19.1 1.0
O B:HOH687 4.8 31.9 1.0
N B:GLY261 4.9 10.7 1.0
O B:HOH868 5.0 35.9 1.0

Reference:

D.Niks, E.Hilario, A.Dierkers, H.Ngo, D.Borchardt, T.J.Neubauer, L.Fan, L.J.Mueller, M.F.Dunn. Allostery and Substrate Channeling in the Tryptophan Synthase Bienzyme Complex: Evidence For Two Subunit Conformations and Four Quaternary States. Biochemistry V. 52 6396 2013.
ISSN: ISSN 0006-2960
PubMed: 23952479
DOI: 10.1021/BI400795E
Page generated: Sat Dec 12 10:43:21 2020

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