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Chlorine in PDB 1nvf: Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Adp and Carbaphosphonate

Enzymatic activity of Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Adp and Carbaphosphonate

All present enzymatic activity of Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Adp and Carbaphosphonate:
4.2.3.4;

Protein crystallography data

The structure of Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Adp and Carbaphosphonate, PDB code: 1nvf was solved by C.E.Nichols, J.Ren, H.K.Lamb, A.R.Hawkins, D.K.Stammers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.07 / 2.80
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 206.500, 136.400, 40.400, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 24.2

Other elements in 1nvf:

The structure of Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Adp and Carbaphosphonate also contains other interesting chemical elements:

Zinc (Zn) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Adp and Carbaphosphonate (pdb code 1nvf). 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 Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Adp and Carbaphosphonate, PDB code: 1nvf:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 1nvf

Go back to Chlorine Binding Sites List in 1nvf
Chlorine binding site 1 out of 4 in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Adp and Carbaphosphonate


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 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Adp and Carbaphosphonate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl604

b:42.0
occ:1.00
 O B:HOH629 2.7 18.6 1.0
NZ A:LYS89 3.3 15.9 1.0
O B:HOH690 3.4 34.6 1.0
NZ B:LYS89 3.6 29.9 1.0
CE A:LYS89 3.7 21.1 1.0
CE B:LYS89 3.9 38.9 1.0
CZ A:PHE123 4.0 25.0 1.0
CZ B:PHE123 4.0 23.8 1.0
CE2 A:PHE123 4.2 33.6 1.0
CD A:LYS89 4.3 30.1 1.0
CE2 B:PHE123 4.3 27.5 1.0
CD B:LYS89 4.5 33.4 1.0
O B:HOH711 4.6 38.7 1.0
O B:HOH715 4.6 34.9 1.0
OG1 A:THR127 4.8 24.8 1.0
CE1 A:PHE123 4.8 29.8 1.0
CE1 B:PHE123 4.9 29.6 1.0
CG2 A:THR127 4.9 11.6 1.0
OG1 B:THR127 4.9 26.2 1.0

Chlorine binding site 2 out of 4 in 1nvf

Go back to Chlorine Binding Sites List in 1nvf
Chlorine binding site 2 out of 4 in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Adp and Carbaphosphonate


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 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Adp and Carbaphosphonate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl603

b:36.8
occ:0.50
 NZ C:LYS89 3.0 31.2 1.0
O C:HOH2610 3.0 12.0 1.0
CE C:LYS89 4.0 18.5 1.0
CZ C:PHE123 4.0 3.9 1.0
O C:HOH2715 4.1 20.5 1.0
CE2 C:PHE123 4.2 7.3 1.0
CD C:LYS89 4.5 9.1 1.0
O C:HOH2683 4.9 17.4 1.0
CE1 C:PHE123 4.9 13.2 1.0
CG2 C:ILE164 5.0 3.2 1.0

Chlorine binding site 3 out of 4 in 1nvf

Go back to Chlorine Binding Sites List in 1nvf
Chlorine binding site 3 out of 4 in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Adp and Carbaphosphonate


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 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Adp and Carbaphosphonate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl2605

b:63.0
occ:1.00
 O C:HOH2781 2.8 34.2 1.0
O C:HOH2698 3.0 54.1 1.0
CZ C:ARG231 3.5 79.1 1.0
NH1 C:ARG231 3.6 94.9 1.0
NH2 C:ARG231 3.6 71.2 1.0
O C:GLU181 3.8 33.8 1.0
O C:HOH2739 4.0 27.4 1.0
NE C:ARG231 4.1 60.0 1.0
CD C:ARG231 4.8 37.6 1.0
O C:HOH2750 4.8 25.6 1.0
C C:GLU181 5.0 28.1 1.0

Chlorine binding site 4 out of 4 in 1nvf

Go back to Chlorine Binding Sites List in 1nvf
Chlorine binding site 4 out of 4 in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Adp and Carbaphosphonate


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 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Adp and Carbaphosphonate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl2606

b:59.3
occ:1.00
 CB C:ALA322 4.1 15.3 1.0
O C:LYS318 4.2 31.4 1.0
CB C:GLU211 4.2 26.4 1.0
O C:GLU211 4.3 30.1 1.0
C C:LYS318 4.5 30.0 1.0
CA C:CYS319 4.5 32.6 1.0
CA C:GLU211 4.5 29.5 1.0
CG C:GLU211 4.6 18.4 1.0
N C:CYS319 4.6 33.1 1.0
OE2 C:GLU211 4.6 30.2 1.0
CB C:LYS318 4.8 40.5 1.0
CD C:GLU211 4.8 28.9 1.0
C C:GLU211 4.8 30.7 1.0

Reference:

C.E.Nichols, J.Ren, H.K.Lamb, A.R.Hawkins, D.K.Stammers. Ligand-Induced Conformational Changes and A Mechanism For Domain Closure in Aspergillus Nidulans Dehydroquinate Synthase J.Mol.Biol. V. 327 129 2003.
ISSN: ISSN 0022-2836
PubMed: 12614613
DOI: 10.1016/S0022-2836(03)00086-X
Page generated: Sat Jul 20 00:41:00 2024

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