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Chlorine in PDB 4clm: Structure of Salmonella Typhi Type I Dehydroquinase Irreversible Inhibited with A 1,3,4-Trihydroxyciclohexane- 1-Carboxylic Acid Derivative

Enzymatic activity of Structure of Salmonella Typhi Type I Dehydroquinase Irreversible Inhibited with A 1,3,4-Trihydroxyciclohexane- 1-Carboxylic Acid Derivative

All present enzymatic activity of Structure of Salmonella Typhi Type I Dehydroquinase Irreversible Inhibited with A 1,3,4-Trihydroxyciclohexane- 1-Carboxylic Acid Derivative:
4.2.1.10;

Protein crystallography data

The structure of Structure of Salmonella Typhi Type I Dehydroquinase Irreversible Inhibited with A 1,3,4-Trihydroxyciclohexane- 1-Carboxylic Acid Derivative, PDB code: 4clm was solved by J.M.Otero, A.L.Llamas-Saiz, L.Tizon, M.Maneiro, E.Lence, S.Poza, H.Lamb, A.R.Hawkins, B.Blanco, A.Sedes, A.Peon, C.Gonzalez-Bello, M.J.Vanraaij, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.21 / 1.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.590, 44.470, 84.980, 90.00, 95.17, 90.00
R / Rfree (%) 11.99 / 15.498

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Salmonella Typhi Type I Dehydroquinase Irreversible Inhibited with A 1,3,4-Trihydroxyciclohexane- 1-Carboxylic Acid Derivative (pdb code 4clm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of Salmonella Typhi Type I Dehydroquinase Irreversible Inhibited with A 1,3,4-Trihydroxyciclohexane- 1-Carboxylic Acid Derivative, PDB code: 4clm:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4clm

Go back to Chlorine Binding Sites List in 4clm
Chlorine binding site 1 out of 3 in the Structure of Salmonella Typhi Type I Dehydroquinase Irreversible Inhibited with A 1,3,4-Trihydroxyciclohexane- 1-Carboxylic Acid Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Salmonella Typhi Type I Dehydroquinase Irreversible Inhibited with A 1,3,4-Trihydroxyciclohexane- 1-Carboxylic Acid Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1253

b:17.4
occ:1.00
 OG1 A:THR99 2.9 11.0 1.0
ND1 A:HIS96 3.1 6.1 1.0
CB A:THR99 3.4 9.3 1.0
CA A:HIS96 3.6 5.0 1.0
CG2 A:THR99 3.8 11.2 1.0
CG A:HIS96 3.9 5.7 1.0
CB A:HIS96 3.9 5.6 1.0
O A:GLN95 4.0 7.5 1.0
CE1 A:HIS96 4.1 6.1 1.0
N A:HIS96 4.1 5.3 1.0
C A:GLN95 4.3 6.5 1.0
CG A:GLN95 4.5 10.5 0.5
C A:HIS96 4.7 4.9 1.0
O A:HIS96 4.8 4.9 1.0
CA A:THR99 4.8 8.5 1.0
OE1 A:GLN95 5.0 19.8 0.5

Chlorine binding site 2 out of 3 in 4clm

Go back to Chlorine Binding Sites List in 4clm
Chlorine binding site 2 out of 3 in the Structure of Salmonella Typhi Type I Dehydroquinase Irreversible Inhibited with A 1,3,4-Trihydroxyciclohexane- 1-Carboxylic Acid Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Salmonella Typhi Type I Dehydroquinase Irreversible Inhibited with A 1,3,4-Trihydroxyciclohexane- 1-Carboxylic Acid Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1254

b:26.6
occ:1.00
 O A:HOH2181 2.7 16.0 1.0
O A:HOH2310 2.7 17.0 1.0
O A:ARG159 2.8 6.1 1.0
O A:HOH2313 3.0 22.5 1.0
NE2 A:GLN162 3.4 11.3 1.0
CB A:GLN162 3.5 7.4 1.0
C A:ARG159 3.6 5.1 1.0
CA A:ARG159 3.7 5.0 1.0
CB A:ARG159 3.8 5.4 1.0
N A:ALA163 3.9 6.5 1.0
O A:HOH2353 4.2 23.6 1.0
CD A:GLN162 4.4 10.2 1.0
CG A:GLN162 4.4 8.4 1.0
O A:HOH2349 4.4 22.7 1.0
CB A:ALA163 4.4 7.8 1.0
C A:GLN162 4.4 6.5 1.0
CG A:ARG159 4.4 6.6 1.0
CA A:ALA163 4.5 7.2 1.0
CA A:GLN162 4.5 6.2 1.0
NE A:ARG159 4.6 8.8 1.0
N A:LYS160 4.9 4.9 1.0
N A:GLN162 5.0 5.1 1.0

Chlorine binding site 3 out of 3 in 4clm

Go back to Chlorine Binding Sites List in 4clm
Chlorine binding site 3 out of 3 in the Structure of Salmonella Typhi Type I Dehydroquinase Irreversible Inhibited with A 1,3,4-Trihydroxyciclohexane- 1-Carboxylic Acid Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Salmonella Typhi Type I Dehydroquinase Irreversible Inhibited with A 1,3,4-Trihydroxyciclohexane- 1-Carboxylic Acid Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1255

b:41.9
occ:1.00
 O A:HOH2360 2.7 31.8 1.0
O A:HOH2393 2.7 29.9 1.0
O A:HOH2358 2.8 26.3 1.0
NZ A:LYS170 2.8 11.4 1.0
LI A:LI1256 2.8 14.6 1.0
CE A:LYS170 3.4 10.0 1.0
O A:HOH2210 3.4 19.2 1.0
O A:HOH2151 3.5 18.9 1.0
CE A:MET203 3.9 7.8 0.5
CD2 A:HIS143 4.2 9.8 1.0
CZ A:PHE225 4.2 17.3 1.0
CE1 A:PHE225 4.2 16.6 1.0
NE2 A:HIS143 4.2 10.4 1.0
O A:HOH2161 4.3 40.5 1.0
O A:HOH2078 4.3 14.4 1.0
CE A:MET203 4.4 13.2 0.5
CB A:ALA172 4.5 6.7 1.0
CE2 A:PHE225 4.5 15.8 1.0
CD1 A:PHE225 4.5 14.6 1.0
SD A:MET203 4.7 15.6 0.5
SD A:MET203 4.8 23.8 0.5
CD2 A:PHE225 4.8 14.0 1.0
CG A:PHE225 4.8 12.9 1.0
CD A:LYS170 4.9 10.3 1.0

Reference:

L.Tizon, M.Maneiro, A.Peon, J.Otero, E.Lence, S.Poza, M.J.Van Raaij, P.Thompson, A.R.Hawkins, C.Gonzalez-Bello. Irriversible Covalent Modification of Type I Dehydroquinase By A Stable Schiff Base Org.Biomol.Chem. 201410.1039/C4OB01782J.
ISSN: ESSN 1477-0539
Page generated: Sat Dec 12 10:29:53 2020

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