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Chlorine in PDB 1xag: Crystal Structure of Staphlyococcus Aureus 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Nad+ and Carbaphosphonate

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

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

Protein crystallography data

The structure of Crystal Structure of Staphlyococcus Aureus 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Nad+ and Carbaphosphonate, PDB code: 1xag was solved by C.E.Nichols, J.Ren, K.Leslie, B.Dhaliwal, M.Lockyer, I.Charles, 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) 29.64 / 2.45
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 53.290, 53.290, 240.070, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 26.8

Other elements in 1xag:

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

Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Staphlyococcus Aureus 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Nad+ and Carbaphosphonate (pdb code 1xag). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Staphlyococcus Aureus 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Nad+ and Carbaphosphonate, PDB code: 1xag:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 1xag

Go back to Chlorine Binding Sites List in 1xag
Chlorine binding site 1 out of 5 in the Crystal Structure of Staphlyococcus Aureus 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Nad+ 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 Staphlyococcus Aureus 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Nad+ and Carbaphosphonate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:57.5
occ:1.00
 NH2 A:ARG153 3.1 34.4 1.0
CD A:PRO8 3.5 50.8 1.0
NH1 A:ARG153 3.6 44.2 1.0
CB A:TYR7 3.7 43.0 1.0
CZ A:ARG153 3.8 45.4 1.0
O A:SER9 3.8 56.5 1.0
N A:SER9 3.9 54.5 1.0
N A:PRO8 3.9 51.6 1.0
CB A:PRO8 4.0 52.6 1.0
CG A:PRO8 4.1 49.8 1.0
OG A:SER9 4.3 68.2 1.0
CG A:TYR7 4.4 39.3 1.0
CA A:PRO8 4.5 52.8 1.0
C A:SER9 4.5 55.9 1.0
C A:TYR7 4.6 52.9 1.0
CA A:SER9 4.7 56.4 1.0
C A:PRO8 4.7 54.1 1.0
CA A:TYR7 4.7 49.6 1.0
CD2 A:TYR7 4.8 41.6 1.0

Chlorine binding site 2 out of 5 in 1xag

Go back to Chlorine Binding Sites List in 1xag
Chlorine binding site 2 out of 5 in the Crystal Structure of Staphlyococcus Aureus 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Nad+ 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 Staphlyococcus Aureus 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Nad+ and Carbaphosphonate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl603

b:73.6
occ:1.00
 O A:HOH717 2.7 37.0 1.0
CB A:ASP162 4.3 55.6 1.0
CE1 A:PHE163 4.5 36.9 1.0
CE2 A:PHE46 4.6 43.0 1.0
CD1 A:PHE163 4.6 50.0 1.0
CD2 A:PHE46 4.7 42.1 1.0
O A:HOH637 4.8 49.5 1.0
CZ A:PHE163 4.8 40.1 1.0
OD1 A:ASP160 4.9 41.5 1.0
N A:PHE163 4.9 45.6 1.0
CG A:PHE163 4.9 39.2 1.0

Chlorine binding site 3 out of 5 in 1xag

Go back to Chlorine Binding Sites List in 1xag
Chlorine binding site 3 out of 5 in the Crystal Structure of Staphlyococcus Aureus 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Nad+ 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 Staphlyococcus Aureus 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Nad+ and Carbaphosphonate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl604

b:76.9
occ:1.00
 C A:GLY233 4.3 47.5 1.0
CZ A:PHE237 4.3 49.6 1.0
O A:GLY233 4.4 47.6 1.0
CA A:GLY233 4.5 48.0 1.0
N A:VAL234 4.6 45.7 1.0
CE1 A:PHE237 4.9 40.2 1.0
CG1 A:VAL234 4.9 47.8 1.0
CE2 A:PHE237 4.9 46.8 1.0
CA A:VAL234 5.0 44.8 1.0

Chlorine binding site 4 out of 5 in 1xag

Go back to Chlorine Binding Sites List in 1xag
Chlorine binding site 4 out of 5 in the Crystal Structure of Staphlyococcus Aureus 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Nad+ 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 Staphlyococcus Aureus 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Nad+ and Carbaphosphonate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl605

b:96.7
occ:1.00
 NE2 A:GLN4 4.5 86.1 1.0
CD A:PRO13 4.6 43.5 1.0
CB A:PRO13 4.6 42.8 1.0
N A:PRO13 4.7 43.4 1.0
OE1 A:GLN4 4.7 83.0 1.0
CD A:GLN4 4.7 86.9 1.0
O A:ASN11 4.8 44.4 1.0
C A:TYR12 4.9 45.0 1.0

Chlorine binding site 5 out of 5 in 1xag

Go back to Chlorine Binding Sites List in 1xag
Chlorine binding site 5 out of 5 in the Crystal Structure of Staphlyococcus Aureus 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Nad+ and Carbaphosphonate


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 Staphlyococcus Aureus 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Nad+ and Carbaphosphonate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl606

b:80.5
occ:1.00
 O A:HOH660 2.6 59.6 1.0
O A:HIS87 3.3 57.8 1.0
OG1 A:THR89 3.9 58.0 1.0
C A:HIS87 4.5 55.0 1.0
CB A:HIS87 4.8 63.0 1.0
O A:HOH666 4.9 29.8 1.0

Reference:

C.E.Nichols, J.Ren, K.Leslie, B.Dhaliwal, M.Lockyer, I.Charles, A.R.Hawkins, D.K.Stammers. Comparison of Ligand Induced Conformational Changes and Domain Closure Mechanisms, Between Prokaryotic and Eukaryotic Dehydroquinate Synthases. J.Mol.Biol. V. 343 533 2004.
ISSN: ISSN 0022-2836
PubMed: 15465043
DOI: 10.1016/J.JMB.2004.08.039
Page generated: Sat Jul 20 03:53:34 2024

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