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Chlorine in PDB 4v0s: Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative:
4.2.1.10;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative, PDB code: 4v0s was solved by J.M.Otero, A.L.Llamas-Saiz, C.Santiago, H.Lamb, A.R.Hawkins, M.Maneiro, A.Peon, C.Gonzalez-Bello, M.J.Van Raaij, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 53.71 / 1.55
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 38.848, 65.187, 94.755, 90.00, 90.00, 90.00
R / Rfree (%) 13.5 / 18.9

Other elements in 4v0s:

The structure of Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative also contains other interesting chemical elements:

Fluorine (F) 20 atoms
Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative (pdb code 4v0s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative, PDB code: 4v0s:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4v0s

Go back to Chlorine Binding Sites List in 4v0s
Chlorine binding site 1 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative


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 Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1150

b:24.2
occ:1.00
 O B:HOH2059 3.1 26.2 1.0
NE2 A:GLN131 3.3 13.2 1.0
NE A:ARG138 3.4 22.3 1.0
CD2 A:LEU135 3.9 10.5 1.0
CB A:LEU134 3.9 10.1 1.0
CG A:GLN131 4.0 12.2 1.0
CD A:GLN131 4.1 10.5 1.0
CD A:ARG138 4.2 17.4 1.0
NH2 A:ARG138 4.2 27.9 1.0
CZ A:ARG138 4.3 23.0 1.0
CD B:ARG138 4.4 21.6 1.0
CD1 A:LEU134 4.5 13.8 1.0
CG A:LEU135 4.7 10.9 1.0
CB B:ARG138 4.7 17.7 1.0
C A:LEU134 4.7 8.7 1.0
N A:LEU135 4.8 8.3 1.0
O B:HOH2058 4.8 31.9 1.0
CG A:LEU134 4.9 12.7 1.0
O A:LEU134 4.9 9.9 1.0
CA A:LEU134 5.0 9.7 1.0

Chlorine binding site 2 out of 2 in 4v0s

Go back to Chlorine Binding Sites List in 4v0s
Chlorine binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative


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 Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1146

b:28.1
occ:1.00
 NE2 B:GLN131 3.2 12.0 1.0
O A:HOH2080 3.3 30.7 1.0
NE B:ARG138 3.5 25.1 1.0
OE2 B:GLU39 3.7 41.1 1.0
CD2 B:LEU135 3.9 12.0 1.0
CG B:GLN131 4.0 11.0 1.0
NH2 B:ARG138 4.1 30.5 1.0
CB B:LEU134 4.1 10.8 1.0
CD B:GLN131 4.1 11.1 1.0
CZ B:ARG138 4.2 23.2 1.0
CD B:ARG138 4.4 21.6 1.0
CD1 B:LEU134 4.6 16.8 1.0
CG B:LEU135 4.6 12.0 1.0
CD A:ARG138 4.6 17.4 1.0
CB A:ARG138 4.7 10.1 1.0
CD B:GLU39 4.7 34.8 1.0
C B:LEU134 4.8 10.3 1.0
N B:LEU135 4.8 10.3 1.0
O A:HOH2079 4.9 27.4 1.0
OE1 B:GLU39 5.0 45.7 1.0
CG B:LEU134 5.0 15.7 1.0

Reference:

M.Maneiro, J.M.Otero, A.Peon, M.J.Van Raaij, H.Lamb, A.R.Hawkings, C.Gonzalez-Bello. Investigation of the Dehydratation Mechanism Catalyzed By the Type II Dehydroquinase To Be Published.
Page generated: Fri Jul 26 02:38:06 2024

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