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Chlorine in PDB 5eaj: Crystal Structure of Dhfr in 0% Isopropanol

Enzymatic activity of Crystal Structure of Dhfr in 0% Isopropanol

All present enzymatic activity of Crystal Structure of Dhfr in 0% Isopropanol:
1.5.1.3;

Protein crystallography data

The structure of Crystal Structure of Dhfr in 0% Isopropanol, PDB code: 5eaj was solved by M.J.Cuneo, P.K.Agarwal, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.92 / 1.70
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 91.947, 91.947, 73.097, 90.00, 90.00, 120.00
R / Rfree (%) 19.8 / 22.5

Other elements in 5eaj:

The structure of Crystal Structure of Dhfr in 0% Isopropanol also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Dhfr in 0% Isopropanol (pdb code 5eaj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Dhfr in 0% Isopropanol, PDB code: 5eaj:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5eaj

Go back to Chlorine Binding Sites List in 5eaj
Chlorine binding site 1 out of 4 in the Crystal Structure of Dhfr in 0% Isopropanol


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 Dhfr in 0% Isopropanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:23.8
occ:1.00
O B:HOH413 3.1 32.0 1.0
N B:GLY96 3.1 19.2 1.0
N B:THR46 3.3 21.1 1.0
O B:HOH428 3.3 29.2 1.0
OG1 B:THR46 3.4 23.7 1.0
CB B:HIS45 3.5 27.2 1.0
N B:HIS45 3.6 20.3 1.0
C B:GLY43 3.6 18.5 1.0
CA B:GLY43 3.6 20.9 1.0
O B:HOH422 3.7 37.6 1.0
O B:GLY43 3.8 17.9 1.0
CA B:GLY96 3.8 17.3 1.0
CA B:HIS45 3.9 27.1 1.0
CB B:THR46 3.9 19.8 1.0
N B:ARG44 4.0 19.4 1.0
N B:GLY43 4.0 17.8 1.0
C B:HIS45 4.1 25.1 1.0
C B:GLY95 4.1 17.7 1.0
CA B:THR46 4.2 20.7 1.0
O B:GLY95 4.2 17.6 1.0
C B:ARG44 4.5 20.8 1.0
O B:HOH408 4.6 23.2 1.0
CG B:HIS45 4.6 41.7 1.0
C B:GLY96 4.6 19.7 1.0
CA B:ARG44 4.8 18.5 1.0
CD2 B:HIS45 4.9 41.2 1.0
CG2 B:VAL99 4.9 27.3 1.0

Chlorine binding site 2 out of 4 in 5eaj

Go back to Chlorine Binding Sites List in 5eaj
Chlorine binding site 2 out of 4 in the Crystal Structure of Dhfr in 0% Isopropanol


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 Dhfr in 0% Isopropanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:32.0
occ:1.00
N B:SER135 3.1 16.7 1.0
NH2 B:ARG159 3.6 24.4 1.0
O B:HOH396 3.6 39.5 1.0
CB B:SER135 3.8 20.3 1.0
CA B:GLU134 3.9 18.6 1.0
O B:TRP133 4.0 25.2 1.0
C B:GLU134 4.0 13.9 1.0
CA B:SER135 4.0 17.0 1.0
O B:SER135 4.5 21.8 1.0
O B:HOH444 4.5 49.5 1.0
CG B:GLU134 4.6 20.9 1.0
CZ B:ARG159 4.7 18.1 1.0
CB B:GLU134 4.8 18.5 1.0
C B:SER135 4.8 20.0 1.0
C B:TRP133 4.8 18.6 1.0
CA B:CA202 4.8 20.1 1.0
N B:GLU134 4.8 21.7 1.0

Chlorine binding site 3 out of 4 in 5eaj

Go back to Chlorine Binding Sites List in 5eaj
Chlorine binding site 3 out of 4 in the Crystal Structure of Dhfr in 0% Isopropanol


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 Dhfr in 0% Isopropanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:49.0
occ:1.00
NE B:ARG33 3.1 36.2 1.0
O B:HOH354 3.1 20.5 1.0
CA B:TRP30 3.6 11.9 1.0
CD B:ARG33 3.8 33.4 1.0
N B:TRP30 3.8 14.6 1.0
CZ B:ARG33 4.0 52.0 1.0
NH2 B:ARG33 4.0 54.8 1.0
CB B:TRP30 4.1 13.0 1.0
O B:ALA29 4.1 15.7 1.0
C B:ALA29 4.1 15.9 1.0
CB B:ARG33 4.3 17.2 1.0
CE3 B:TRP30 4.4 15.5 1.0
CG B:ARG33 4.7 32.9 1.0
CB B:ALA29 4.7 16.4 1.0
O B:ALA26 4.9 14.2 1.0
C B:TRP30 4.9 15.0 1.0
O B:HOH442 5.0 30.6 1.0
CG B:TRP30 5.0 15.6 1.0

Chlorine binding site 4 out of 4 in 5eaj

Go back to Chlorine Binding Sites List in 5eaj
Chlorine binding site 4 out of 4 in the Crystal Structure of Dhfr in 0% Isopropanol


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 Dhfr in 0% Isopropanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:29.2
occ:1.00
O A:HOH388 3.0 32.2 1.0
N A:GLY96 3.2 21.0 1.0
CA A:GLY43 3.3 26.0 1.0
N A:THR46 3.4 19.9 1.0
N A:HIS45 3.4 19.4 1.0
C A:GLY43 3.4 27.5 1.0
O A:HOH319 3.5 36.9 1.0
CB A:HIS45 3.6 22.0 1.0
OG1 A:THR46 3.7 23.5 1.0
O A:HOH371 3.7 29.8 1.0
N A:ARG44 3.7 21.1 0.5
N A:ARG44 3.8 21.1 0.5
CA A:GLY96 3.8 22.4 1.0
N A:GLY43 3.8 21.1 1.0
O A:GLY43 3.9 24.2 1.0
CA A:HIS45 3.9 21.5 1.0
CD2 A:HIS45 4.0 31.8 1.0
C A:HIS45 4.1 20.5 1.0
CB A:THR46 4.1 20.7 1.0
C A:GLY95 4.1 20.0 1.0
CG A:HIS45 4.2 28.4 1.0
O A:GLY95 4.2 23.2 1.0
C A:ARG44 4.3 24.4 0.5
CA A:THR46 4.3 18.5 1.0
O A:HOH411 4.4 39.0 1.0
C A:ARG44 4.4 24.5 0.5
O A:HOH398 4.5 45.3 1.0
CA A:ARG44 4.6 22.7 0.5
C A:GLY96 4.6 29.5 1.0
CA A:ARG44 4.6 22.6 0.5
CG2 A:VAL99 5.0 28.8 1.0

Reference:

M.R.Duff Jr., J.M.Borreguero, M.J.Cuneo, A.Ramanathan, J.He, G.Kamath, S.C.Chennubhotla, F.Meilleur, E.E.Howell, K.W.Herwig, D.A.A.Myles, P.K.Agarwal. Modulating Enzyme Activity By Altering Protein Dynamics with Solvent. Biochemistry V. 57 4263 2018.
ISSN: ISSN 1520-4995
PubMed: 29901984
DOI: 10.1021/ACS.BIOCHEM.8B00424
Page generated: Sat Dec 12 11:40:54 2020

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