Atomistry » Chlorine » PDB 5os7-5oum » 5ost
Atomistry »
  Chlorine »
    PDB 5os7-5oum »
      5ost »

Chlorine in PDB 5ost: Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole

Enzymatic activity of Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole

All present enzymatic activity of Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole:
3.2.1.45;

Protein crystallography data

The structure of Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole, PDB code: 5ost was solved by G.J.Davies, W.A.Offen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 88.97 / 2.10
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 177.617, 54.090, 83.559, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 25.1

Other elements in 5ost:

The structure of Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole (pdb code 5ost). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole, PDB code: 5ost:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 5ost

Go back to Chlorine Binding Sites List in 5ost
Chlorine binding site 1 out of 5 in the Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl910

b:38.4
occ:0.50
 O A:HOH1217 2.8 26.6 1.0
N A:ASP401 3.3 22.7 1.0
CB A:ASP401 3.7 24.7 1.0
CG A:ASP401 4.0 25.8 1.0
CA A:PRO400 4.0 24.3 1.0
OD2 A:ASP401 4.1 33.9 1.0
CA A:ASP401 4.1 25.4 1.0
C A:PRO400 4.1 23.4 1.0
CB A:PRO400 4.2 24.0 1.0
OD1 A:ASP401 4.7 26.6 1.0
O1 A:EDO909 4.8 20.8 0.5
N A:TRP402 4.9 23.4 1.0

Chlorine binding site 2 out of 5 in 5ost

Go back to Chlorine Binding Sites List in 5ost
Chlorine binding site 2 out of 5 in the Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl911

b:52.1
occ:1.00
 N A:ASN446 3.3 20.9 1.0
O A:HOH1238 3.5 38.8 1.0
O A:ASP444 3.5 18.4 1.0
CB A:ASN446 3.8 19.5 1.0
CA A:TYR445 4.1 19.9 1.0
CA A:ASN446 4.1 20.8 1.0
C A:TYR445 4.1 19.0 1.0
OH A:TYR447 4.1 32.6 1.0
CE2 A:TYR513 4.2 23.6 1.0
C A:ASP444 4.2 19.3 1.0
CZ A:TYR447 4.3 29.2 1.0
N A:TYR445 4.5 17.2 1.0
CE1 A:TYR447 4.5 25.8 1.0
CD2 A:TYR513 4.7 23.5 1.0
C A:ASN446 4.8 22.5 1.0
O A:PHE443 4.9 29.2 1.0
CE2 A:TYR447 4.9 29.4 1.0

Chlorine binding site 3 out of 5 in 5ost

Go back to Chlorine Binding Sites List in 5ost
Chlorine binding site 3 out of 5 in the Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl912

b:72.5
occ:1.00
 N A:LYS61 3.2 34.3 1.0
CD1 A:TYR62 3.6 24.0 0.5
CB A:VAL60 3.7 30.7 1.0
CA A:VAL60 3.9 33.8 1.0
CE1 A:TYR62 3.9 22.2 0.5
CB A:LYS61 3.9 33.9 0.5
C A:VAL60 4.0 33.3 1.0
CA A:LYS61 4.1 35.2 1.0
CG1 A:VAL60 4.1 32.9 1.0
N A:TYR62 4.3 32.6 1.0
C A:LYS61 4.7 34.2 1.0
CG A:TYR62 4.8 25.0 0.5
O A:HOH1256 4.9 39.1 1.0
CG2 A:VAL60 4.9 32.0 1.0
O A:HOH1193 5.0 30.9 1.0

Chlorine binding site 4 out of 5 in 5ost

Go back to Chlorine Binding Sites List in 5ost
Chlorine binding site 4 out of 5 in the Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl913

b:53.9
occ:1.00
 N A:LYS352 3.2 17.7 1.0
CE A:LYS425 3.7 24.0 0.5
O A:LYS352 3.8 18.9 1.0
CA A:ASP351 3.9 19.1 1.0
CB A:LYS352 3.9 19.5 1.0
CA A:LYS352 4.0 19.1 1.0
C A:ASP351 4.0 18.8 1.0
CG A:LYS425 4.1 25.0 1.0
O A:VAL426 4.2 33.9 1.0
O A:GLY350 4.3 18.3 1.0
NZ A:LYS425 4.3 24.6 0.5
C A:LYS352 4.3 17.5 1.0
CG A:LYS352 4.4 23.3 1.0
OD1 A:ASP351 4.4 20.9 1.0
CD A:LYS425 4.4 24.4 0.5
CB A:ASP351 4.6 20.4 1.0
N A:VAL426 4.6 29.1 1.0
CG A:ASP351 4.8 20.0 1.0
CB A:VAL426 4.9 28.1 1.0
N A:ASP351 4.9 19.3 1.0
C A:GLY350 5.0 19.8 1.0

Chlorine binding site 5 out of 5 in 5ost

Go back to Chlorine Binding Sites List in 5ost
Chlorine binding site 5 out of 5 in the Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl914

b:52.3
occ:1.00
 N A:THR331 2.9 34.0 1.0
O A:THR331 3.3 35.4 1.0
CA A:GLN330 3.7 35.8 1.0
CG A:GLN330 3.7 36.7 1.0
C A:GLN330 3.8 33.9 1.0
CA A:THR331 3.8 36.2 1.0
C A:THR331 4.0 36.8 1.0
O A:HOH1033 4.0 38.8 1.0
CB A:THR331 4.2 36.8 1.0
CB A:GLN330 4.2 35.4 1.0
O A:GLY329 4.4 43.9 1.0
N A:GLN330 4.9 37.1 1.0
OG1 A:THR331 4.9 37.3 1.0
CD A:GLN330 4.9 36.8 1.0

Reference:

S.P.Schroder, L.Wu, M.Artola, T.Hansen, W.A.Offen, M.J.Ferraz, K.Y.Li, J.M.F.G.Aerts, G.A.Van Der Marel, J.D.C.Codee, G.J.Davies, H.S.Overkleeft. Gluco-1 H-Imidazole: A New Class of Azole-Type Beta-Glucosidase Inhibitor. J. Am. Chem. Soc. V. 140 5045 2018.
ISSN: ESSN 1520-5126
PubMed: 29601200
DOI: 10.1021/JACS.8B02399
Page generated: Fri Jul 26 14:46:51 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy