Atomistry » Chlorine » PDB 6dov-6dy0 » 6dws
Atomistry »
  Chlorine »
    PDB 6dov-6dy0 »
      6dws »

Chlorine in PDB 6dws: Crystal Structure of Human GRP78 in Complex with (2R,3R,4S,5R)-2-(6- Amino-8-((2-Chlorobenzyl)Amino)-9H-Purin-9-Yl)-5-(Hydroxymethyl) Tetrahydrofuran-3,4-Diol

Enzymatic activity of Crystal Structure of Human GRP78 in Complex with (2R,3R,4S,5R)-2-(6- Amino-8-((2-Chlorobenzyl)Amino)-9H-Purin-9-Yl)-5-(Hydroxymethyl) Tetrahydrofuran-3,4-Diol

All present enzymatic activity of Crystal Structure of Human GRP78 in Complex with (2R,3R,4S,5R)-2-(6- Amino-8-((2-Chlorobenzyl)Amino)-9H-Purin-9-Yl)-5-(Hydroxymethyl) Tetrahydrofuran-3,4-Diol:
3.6.4.10;

Protein crystallography data

The structure of Crystal Structure of Human GRP78 in Complex with (2R,3R,4S,5R)-2-(6- Amino-8-((2-Chlorobenzyl)Amino)-9H-Purin-9-Yl)-5-(Hydroxymethyl) Tetrahydrofuran-3,4-Diol, PDB code: 6dws was solved by Y.Chen, T.Antoshchenko, D.Smil, C.Zepeda, Y.Huang, H.W.Park, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.82 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 54.916, 74.611, 86.848, 90.00, 98.10, 90.00
R / Rfree (%) 21.3 / 24.8

Other elements in 6dws:

The structure of Crystal Structure of Human GRP78 in Complex with (2R,3R,4S,5R)-2-(6- Amino-8-((2-Chlorobenzyl)Amino)-9H-Purin-9-Yl)-5-(Hydroxymethyl) Tetrahydrofuran-3,4-Diol also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human GRP78 in Complex with (2R,3R,4S,5R)-2-(6- Amino-8-((2-Chlorobenzyl)Amino)-9H-Purin-9-Yl)-5-(Hydroxymethyl) Tetrahydrofuran-3,4-Diol (pdb code 6dws). 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 Human GRP78 in Complex with (2R,3R,4S,5R)-2-(6- Amino-8-((2-Chlorobenzyl)Amino)-9H-Purin-9-Yl)-5-(Hydroxymethyl) Tetrahydrofuran-3,4-Diol, PDB code: 6dws:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6dws

Go back to Chlorine Binding Sites List in 6dws
Chlorine binding site 1 out of 2 in the Crystal Structure of Human GRP78 in Complex with (2R,3R,4S,5R)-2-(6- Amino-8-((2-Chlorobenzyl)Amino)-9H-Purin-9-Yl)-5-(Hydroxymethyl) Tetrahydrofuran-3,4-Diol


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 Human GRP78 in Complex with (2R,3R,4S,5R)-2-(6- Amino-8-((2-Chlorobenzyl)Amino)-9H-Purin-9-Yl)-5-(Hydroxymethyl) Tetrahydrofuran-3,4-Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:61.0
occ:1.00
 CL A:HFY501 0.0 61.0 1.0
C16 A:HFY501 1.7 51.9 1.0
C15 A:HFY501 2.7 50.0 1.0
C11 A:HFY501 2.7 46.2 1.0
H18 A:HFY501 2.8 48.8 1.0
H1 A:HFY501 2.9 28.2 1.0
H14 A:HFY501 2.9 36.8 1.0
C10 A:HFY501 3.1 38.0 1.0
H6 A:HFY501 3.1 29.0 1.0
N5 A:HFY501 3.2 32.5 1.0
H12 A:HFY501 3.4 32.6 1.0
O1 A:HFY501 3.6 29.4 1.0
O A:HOH712 3.7 45.3 1.0
OH A:TYR39 3.8 36.5 1.0
OE1 A:GLU293 3.8 48.8 1.0
C14 A:HFY501 4.0 48.6 1.0
C12 A:HFY501 4.0 46.8 1.0
C1 A:HFY501 4.0 28.4 1.0
CD1 A:ILE61 4.0 23.8 1.0
CZ A:TYR39 4.1 32.5 1.0
H13 A:HFY501 4.1 38.2 1.0
C5 A:HFY501 4.1 27.6 1.0
CE2 A:TYR39 4.3 26.3 1.0
H2 A:HFY501 4.3 25.6 1.0
NE A:ARG297 4.4 50.2 1.0
CD A:ARG297 4.5 37.2 1.0
C13 A:HFY501 4.5 48.6 1.0
H8 A:HFY501 4.5 30.0 1.0
O3 A:HFY501 4.6 30.8 1.0
C2 A:HFY501 4.7 25.6 1.0
CE1 A:TYR39 4.7 26.5 1.0
H17 A:HFY501 4.8 48.5 1.0
N A:HFY501 4.8 24.6 1.0
H15 A:HFY501 4.9 46.8 1.0
C A:HFY501 4.9 27.0 1.0
C4 A:HFY501 4.9 27.9 1.0
N1 A:HFY501 4.9 27.0 1.0
CD A:GLU293 5.0 72.1 1.0

Chlorine binding site 2 out of 2 in 6dws

Go back to Chlorine Binding Sites List in 6dws
Chlorine binding site 2 out of 2 in the Crystal Structure of Human GRP78 in Complex with (2R,3R,4S,5R)-2-(6- Amino-8-((2-Chlorobenzyl)Amino)-9H-Purin-9-Yl)-5-(Hydroxymethyl) Tetrahydrofuran-3,4-Diol


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 Human GRP78 in Complex with (2R,3R,4S,5R)-2-(6- Amino-8-((2-Chlorobenzyl)Amino)-9H-Purin-9-Yl)-5-(Hydroxymethyl) Tetrahydrofuran-3,4-Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:54.5
occ:1.00
 CL B:HFY501 0.0 54.5 1.0
C16 B:HFY501 1.7 46.7 1.0
C15 B:HFY501 2.7 44.2 1.0
C11 B:HFY501 2.7 40.5 1.0
H18 B:HFY501 2.8 43.5 1.0
H1 B:HFY501 2.9 28.1 1.0
H14 B:HFY501 3.0 32.7 1.0
C10 B:HFY501 3.1 33.7 1.0
N5 B:HFY501 3.1 33.0 1.0
H12 B:HFY501 3.2 33.1 1.0
O1 B:HFY501 3.3 33.1 1.0
H6 B:HFY501 3.5 34.0 1.0
OH B:TYR39 3.7 54.8 1.0
OE1 B:GLU293 3.8 44.0 1.0
CD1 B:ILE61 3.9 37.8 1.0
C14 B:HFY501 4.0 43.7 1.0
C12 B:HFY501 4.0 42.5 1.0
CZ B:TYR39 4.0 46.2 1.0
C1 B:HFY501 4.0 28.6 1.0
H13 B:HFY501 4.1 33.9 1.0
C5 B:HFY501 4.2 30.2 1.0
H8 B:HFY501 4.3 30.4 1.0
CD B:ARG297 4.3 30.8 1.0
CE2 B:TYR39 4.3 34.6 1.0
H2 B:HFY501 4.3 27.2 1.0
NE B:ARG297 4.4 37.0 1.0
C13 B:HFY501 4.5 42.7 1.0
CE1 B:TYR39 4.6 37.2 1.0
O3 B:HFY501 4.7 30.6 1.0
C4 B:HFY501 4.7 29.2 1.0
C2 B:HFY501 4.7 27.6 1.0
H17 B:HFY501 4.8 44.0 1.0
N B:HFY501 4.9 27.4 1.0
H15 B:HFY501 4.9 42.7 1.0
CD B:GLU293 4.9 52.8 1.0
C B:HFY501 4.9 26.3 1.0
N1 B:HFY501 4.9 28.3 1.0
CG1 B:ILE61 5.0 33.3 1.0

Reference:

Y.Chen, T.Antoshchenko, D.Smil, C.Zepeda, Y.Huang, H.W.Park. Crystal Structure of Human GRP78 in Complex with (2R,3R,4S,5R)-2-(6-Amino-8-((2-Chlorobenzyl)Amino) -9H-Purin-9-Yl)-5-(Hydroxymethyl)Tetrahydrofuran-3,4-Diol To Be Published.
Page generated: Sat Jul 12 13:03:31 2025

Last articles

Zn in 9UUO
Zn in 9UUS
Zn in 9W4R
Zn in 9VKW
Zn in 9W4S
Zn in 9VH1
Zn in 9RMX
Zn in 9RMU
Zn in 9QWN
Zn in 9U9Y
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy