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Chlorine in PDB 1nrx: Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad

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

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

Protein crystallography data

The structure of Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad, PDB code: 1nrx 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) 27.36 / 2.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 72.400, 83.500, 149.000, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 29.4

Other elements in 1nrx:

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

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad (pdb code 1nrx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 14 binding sites of Chlorine where determined in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad, PDB code: 1nrx:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 14 in 1nrx

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Chlorine binding site 1 out of 14 in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad


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+ and Nad within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl606

b:40.1
occ:1.00
N A:ASN76 3.8 44.4 1.0
O A:ASN76 3.9 47.5 1.0
CD2 A:TYR75 4.2 42.5 1.0
CE2 A:TYR75 4.2 41.6 1.0
CA A:TYR75 4.3 47.7 1.0
CG A:TYR75 4.3 46.1 1.0
CZ A:TYR75 4.4 39.1 1.0
CD1 A:TYR75 4.5 44.0 1.0
C A:TYR75 4.6 44.9 1.0
CE1 A:TYR75 4.6 34.3 1.0
CA A:ASN76 4.6 46.7 1.0
C A:ASN76 4.6 44.7 1.0
O A:ILE74 4.7 47.6 1.0
CB A:ASN76 4.8 57.2 1.0
CB A:TYR75 4.9 53.2 1.0

Chlorine binding site 2 out of 14 in 1nrx

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Chlorine binding site 2 out of 14 in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad


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+ and Nad within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl608

b:59.5
occ:1.00
NH2 A:ARG12 2.9 92.4 1.0
CZ A:ARG12 3.4 96.5 1.0
NH1 A:ARG12 3.5 94.9 1.0
NE A:ARG12 4.4 97.7 1.0
O A:HOH662 4.5 25.5 1.0
CB A:GLN169 4.7 27.0 1.0
O A:GLN169 4.8 29.3 1.0

Chlorine binding site 3 out of 14 in 1nrx

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Chlorine binding site 3 out of 14 in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad


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+ and Nad within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:58.5
occ:1.00
OE1 A:GLN347 3.2 50.1 1.0
OD1 A:ASN351 3.2 65.2 1.0
ND2 A:ASN351 3.6 68.9 1.0
O A:ALA279 3.7 46.0 1.0
CG A:ASN351 3.7 63.5 1.0
CB A:ALA279 3.7 33.2 1.0
C A:ALA279 3.8 46.7 1.0
CG1 A:ILE280 3.8 47.3 1.0
N A:ILE280 4.1 48.1 1.0
CA A:ILE280 4.3 47.8 1.0
CD A:GLN347 4.3 43.4 1.0
CA A:ALA279 4.4 42.2 1.0
CB A:ILE280 4.7 53.5 1.0
CD1 A:ILE280 4.9 49.0 1.0

Chlorine binding site 4 out of 14 in 1nrx

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Chlorine binding site 4 out of 14 in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad


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+ and Nad within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl610

b:59.1
occ:1.00
O A:HOH637 3.2 28.4 1.0
CA A:GLY80 4.1 45.2 1.0
O A:PRO79 4.1 43.7 1.0
C A:PRO79 4.2 46.5 1.0
N A:GLY80 4.2 47.5 1.0
CG A:PRO79 4.5 53.1 1.0
CB A:PRO79 4.6 47.5 1.0

Chlorine binding site 5 out of 14 in 1nrx

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Chlorine binding site 5 out of 14 in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad


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 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl612

b:50.4
occ:1.00
O A:HOH691 3.8 31.6 1.0
CD2 A:LEU97 4.0 11.6 1.0
CB A:PRO102 4.1 55.4 1.0
O B:LEU159 4.2 40.1 1.0
CG A:PRO102 4.2 57.9 1.0
CD2 B:LEU163 4.3 31.6 1.0
CD1 B:LEU163 4.7 55.6 1.0
O A:LEU97 4.8 48.0 1.0
CB A:LEU97 4.9 45.3 1.0

Chlorine binding site 6 out of 14 in 1nrx

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Chlorine binding site 6 out of 14 in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad


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 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl613

b:40.7
occ:1.00
O A:HOH723 3.1 11.8 1.0
NZ B:LYS152 3.6 39.1 1.0
NH1 A:ARG130 3.7 52.2 1.0
O B:HOH1648 4.0 44.3 1.0
CE B:LYS152 4.5 45.7 1.0
CZ A:ARG130 4.7 37.4 1.0
NH2 A:ARG130 4.9 37.2 1.0
CD B:LYS152 4.9 54.8 1.0

Chlorine binding site 7 out of 14 in 1nrx

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Chlorine binding site 7 out of 14 in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad


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 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl626

b:43.0
occ:1.00
NE2 A:GLN99 3.7 24.4 1.0
NE1 A:TRP95 3.9 47.6 1.0
O A:HOH671 4.1 37.6 1.0
CD1 A:TRP95 4.1 40.1 1.0
CD A:GLN99 4.7 42.7 1.0

Chlorine binding site 8 out of 14 in 1nrx

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Chlorine binding site 8 out of 14 in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad


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 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1604

b:24.1
occ:1.00
O B:GLU233 4.6 22.1 1.0
CA B:GLY234 4.6 27.5 1.0
O B:GLY234 4.8 33.8 1.0
C B:GLY234 4.8 32.6 1.0

Chlorine binding site 9 out of 14 in 1nrx

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Chlorine binding site 9 out of 14 in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl607

b:48.0
occ:1.00
CZ B:ARG12 3.2 52.2 1.0
NE B:ARG12 3.3 49.1 1.0
NH2 B:ARG12 3.4 59.9 1.0
NH1 B:ARG12 3.8 46.8 1.0
CD B:ARG12 4.0 52.2 1.0
O B:PRO170 4.2 31.6 1.0
CA B:THR171 4.3 33.9 1.0
O B:GLN169 4.4 29.9 1.0
CB B:GLN169 4.5 26.5 1.0
OG1 B:THR171 4.5 48.5 1.0
C B:PRO170 4.6 30.9 1.0
N B:THR171 4.7 32.4 1.0
O B:HOH1700 4.8 30.5 1.0
CB B:THR171 4.9 34.7 1.0
C B:GLN169 4.9 27.9 1.0

Chlorine binding site 10 out of 14 in 1nrx

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Chlorine binding site 10 out of 14 in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl616

b:55.0
occ:1.00
CZ B:ARG133 4.1 25.6 1.0
NH1 B:ARG133 4.2 34.7 1.0
NE B:ARG133 4.2 27.4 1.0
NH2 B:ARG133 4.4 17.6 1.0
CD B:ARG133 4.6 19.2 1.0
CA B:ASP106 4.7 37.1 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 Dec 12 08:43:55 2020

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