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Chlorine in PDB 4ciy: Crystal Structure of Mycobacterium Tuberculosis Type 2 Dehydroquinase in Complex with (1R,4R,5R)-1,4,5-Trihydroxy-3-((1R)-1-Hydroxy-2- Phenyl)Ethylcyclohex-2-En-1-Carboxylic Acid

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Type 2 Dehydroquinase in Complex with (1R,4R,5R)-1,4,5-Trihydroxy-3-((1R)-1-Hydroxy-2- Phenyl)Ethylcyclohex-2-En-1-Carboxylic Acid

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Type 2 Dehydroquinase in Complex with (1R,4R,5R)-1,4,5-Trihydroxy-3-((1R)-1-Hydroxy-2- Phenyl)Ethylcyclohex-2-En-1-Carboxylic Acid:
4.2.1.10;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Type 2 Dehydroquinase in Complex with (1R,4R,5R)-1,4,5-Trihydroxy-3-((1R)-1-Hydroxy-2- Phenyl)Ethylcyclohex-2-En-1-Carboxylic Acid, PDB code: 4ciy was solved by J.M.Otero, A.L.Llamas-Saiz, H.Lamb, A.R.Hawkins, B.Blanco, A.Sedes, 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) 38.08 / 2.10
Space group F 2 3
Cell size a, b, c (Å), α, β, γ (°) 126.205, 126.205, 126.205, 90.00, 90.00, 90.00
R / Rfree (%) 14.549 / 19.754

Other elements in 4ciy:

The structure of Crystal Structure of Mycobacterium Tuberculosis Type 2 Dehydroquinase in Complex with (1R,4R,5R)-1,4,5-Trihydroxy-3-((1R)-1-Hydroxy-2- Phenyl)Ethylcyclohex-2-En-1-Carboxylic Acid also contains other interesting chemical elements:

Sodium (Na) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Tuberculosis Type 2 Dehydroquinase in Complex with (1R,4R,5R)-1,4,5-Trihydroxy-3-((1R)-1-Hydroxy-2- Phenyl)Ethylcyclohex-2-En-1-Carboxylic Acid (pdb code 4ciy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Mycobacterium Tuberculosis Type 2 Dehydroquinase in Complex with (1R,4R,5R)-1,4,5-Trihydroxy-3-((1R)-1-Hydroxy-2- Phenyl)Ethylcyclohex-2-En-1-Carboxylic Acid, PDB code: 4ciy:

Chlorine binding site 1 out of 1 in 4ciy

Go back to Chlorine Binding Sites List in 4ciy
Chlorine binding site 1 out of 1 in the Crystal Structure of Mycobacterium Tuberculosis Type 2 Dehydroquinase in Complex with (1R,4R,5R)-1,4,5-Trihydroxy-3-((1R)-1-Hydroxy-2- Phenyl)Ethylcyclohex-2-En-1-Carboxylic Acid


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 2 Dehydroquinase in Complex with (1R,4R,5R)-1,4,5-Trihydroxy-3-((1R)-1-Hydroxy-2- Phenyl)Ethylcyclohex-2-En-1-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1146

b:32.2
occ:1.00
O A:HOH2082 2.9 39.0 1.0
O A:HOH2054 3.2 36.8 1.0
NH1 A:ARG87 3.2 27.1 1.0
NE2 A:HIS114 3.3 30.6 1.0
CG A:PRO119 3.8 23.0 1.0
CE1 A:HIS114 4.0 29.1 1.0
CD1 A:TYR116 4.0 26.6 1.0
O A:SER115 4.1 22.3 1.0
CZ A:ARG87 4.2 27.9 1.0
CA A:TYR116 4.3 22.8 1.0
CD2 A:HIS114 4.4 30.7 1.0
CE1 A:TYR116 4.5 26.9 1.0
NH2 A:ARG87 4.5 29.4 1.0
CD A:PRO119 4.5 23.2 1.0
O A:TYR116 4.8 23.2 1.0
CB A:PRO119 4.8 24.2 1.0
C A:SER115 4.9 21.9 1.0
CG A:TYR116 4.9 25.4 1.0
C A:TYR116 4.9 22.4 1.0

Reference:

B.Blanco, A.Sedes, A.Peon, J.M.Otero, M.J.Van Raaij, P.Thompson, A.R.Hawkins, C.Gonzalez-Bello. Exploring the Water-Binding Pocket of the Type II Dehydroquinase Enzyme in the Structure-Based Design of Inhibitors. J.Med.Chem. V. 57 3494 2014.
ISSN: ISSN 0022-2623
PubMed: 24689821
DOI: 10.1021/JM500175Z
Page generated: Sat Dec 12 10:29:35 2020

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