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Caesium in PDB 4q3r: Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp

Enzymatic activity of Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp

All present enzymatic activity of Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp:
3.5.3.1;

Protein crystallography data

The structure of Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp, PDB code: 4q3r was solved by Y.Hai, J.E.Edwards, M.C.Van Zandt, K.F.Hoffmann, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.23 / 2.17
Space group P 21 3
Cell size a, b, c (Å), α, β, γ (°) 177.488, 177.488, 177.488, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 20.6

Other elements in 4q3r:

The structure of Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp also contains other interesting chemical elements:

Manganese (Mn) 8 atoms
Chlorine (Cl) 12 atoms

Caesium Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 11;

Binding sites:

The binding sites of Caesium atom in the Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp (pdb code 4q3r). This binding sites where shown within 5.0 Angstroms radius around Caesium atom.
In total 11 binding sites of Caesium where determined in the Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp, PDB code: 4q3r:
Jump to Caesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Caesium binding site 1 out of 11 in 4q3r

Go back to Caesium Binding Sites List in 4q3r
Caesium binding site 1 out of 11 in the Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 1 of Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs403

b:42.2
occ:0.80
 CL A:CL406 2.9 49.3 0.9
O A:TYR227 3.1 15.2 1.0
OD2 A:ASP232 3.2 16.1 1.0
CZ A:TYR227 3.4 22.8 1.0
CE1 A:TYR227 3.5 17.9 1.0
CE2 A:TYR227 3.6 18.6 1.0
OH A:TYR227 3.8 27.2 1.0
CD1 A:TYR227 3.8 19.0 1.0
CD2 A:TYR227 3.9 19.4 1.0
CG A:ASP232 3.9 16.1 1.0
OD1 A:ASP232 4.0 24.7 1.0
CG A:TYR227 4.0 17.5 1.0
C A:TYR227 4.1 17.1 1.0
O A:HOH735 4.2 37.7 1.0
O A:HOH691 4.2 28.7 1.0
O A:HOH690 4.6 35.2 1.0
CG2 A:THR229 4.9 12.8 1.0
CA A:PHE228 5.0 14.2 1.0
N A:PHE228 5.0 17.4 1.0

Caesium binding site 2 out of 11 in 4q3r

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Caesium binding site 2 out of 11 in the Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 2 of Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs404

b:0.0
occ:0.80
 O A:HOH737 3.1 42.1 1.0
O A:GLY313 3.3 21.8 1.0
O A:HOH585 3.7 24.1 1.0
O A:LEU311 3.8 21.9 1.0
C A:GLY313 4.2 22.9 1.0
N A:GLY313 4.2 21.9 1.0
O A:HOH549 4.4 33.5 1.0
C A:LEU311 4.6 19.1 1.0
CA A:GLY313 4.7 19.7 1.0
C A:LEU312 4.8 18.8 1.0

Caesium binding site 3 out of 11 in 4q3r

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Caesium binding site 3 out of 11 in the Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 3 of Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs405

b:86.7
occ:0.80
 O A:SER50 3.2 20.4 1.0
O A:HOH736 3.2 42.2 1.0
O A:ARG48 3.2 24.7 1.0
O A:HOH616 3.6 26.5 1.0
O A:LYS49 3.7 26.4 1.0
C A:LYS49 3.9 23.4 1.0
O A:HOH502 4.1 25.2 1.0
C A:SER50 4.3 21.0 1.0
CA A:LYS49 4.3 28.2 1.0
C A:ARG48 4.3 20.6 1.0
N A:SER50 4.6 22.0 1.0
N A:LYS49 4.8 21.2 1.0

Caesium binding site 4 out of 11 in 4q3r

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Caesium binding site 4 out of 11 in the Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 4 of Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs403

b:45.5
occ:0.90
 CL B:CL407 2.9 47.7 1.0
O B:TYR227 3.1 12.6 1.0
OD2 B:ASP232 3.1 12.4 1.0
CZ B:TYR227 3.4 20.5 1.0
CE1 B:TYR227 3.5 16.1 1.0
CE2 B:TYR227 3.7 16.9 1.0
CD1 B:TYR227 3.9 15.6 1.0
OH B:TYR227 3.9 26.1 1.0
CG B:ASP232 3.9 15.9 1.0
OD1 B:ASP232 4.0 22.8 1.0
CD2 B:TYR227 4.0 16.4 1.0
CG B:TYR227 4.1 16.9 1.0
C B:TYR227 4.2 18.1 1.0
CA B:PHE228 4.9 13.0 1.0
CG2 B:THR229 5.0 11.1 1.0

Caesium binding site 5 out of 11 in 4q3r

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Caesium binding site 5 out of 11 in the Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 5 of Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs404

b:1.0
occ:0.99
 O B:GLY313 3.4 16.5 1.0
O B:LEU311 3.5 22.2 1.0
O B:HOH519 3.7 20.9 1.0
O B:HOH602 4.1 33.4 1.0
N B:GLY313 4.2 19.2 1.0
C B:GLY313 4.3 20.1 1.0
C B:LEU311 4.4 21.3 1.0
C B:LEU312 4.7 18.6 1.0
CA B:GLY313 4.8 17.7 1.0
CA B:LEU312 4.8 18.4 1.0

Caesium binding site 6 out of 11 in 4q3r

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Caesium binding site 6 out of 11 in the Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 6 of Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs405

b:58.6
occ:0.58
 O B:SER50 3.1 20.0 1.0
O B:ARG48 3.1 24.3 1.0
CL B:CL408 3.2 61.5 0.8
O B:LYS49 3.7 25.7 1.0
O B:HOH538 3.8 27.1 1.0
C B:LYS49 3.8 25.8 1.0
CA B:LYS49 4.1 24.7 1.0
C B:SER50 4.2 21.9 1.0
O B:HOH526 4.2 23.7 1.0
C B:ARG48 4.2 21.9 1.0
O B:HOH634 4.3 37.8 1.0
N B:SER50 4.4 22.6 1.0
N B:LYS49 4.7 21.1 1.0
CA B:SER50 4.9 22.4 1.0

Caesium binding site 7 out of 11 in 4q3r

Go back to Caesium Binding Sites List in 4q3r
Caesium binding site 7 out of 11 in the Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 7 of Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs406

b:86.8
occ:0.65
 O B:ASP190 3.3 26.6 1.0
OE1 B:GLU193 3.9 46.7 1.0
C B:ASP190 4.1 26.9 1.0
CB B:GLU193 4.4 31.8 1.0
O B:HOH608 4.4 25.4 1.0
CB B:ASP190 4.7 35.7 1.0
CA B:ASP191 4.8 23.6 1.0
N B:ASP191 4.8 25.5 1.0
CA B:ASP190 4.9 29.0 1.0
CD B:GLU193 4.9 51.1 1.0

Caesium binding site 8 out of 11 in 4q3r

Go back to Caesium Binding Sites List in 4q3r
Caesium binding site 8 out of 11 in the Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 8 of Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cs403

b:53.5
occ:0.94
 CL C:CL405 3.0 54.1 1.0
O C:TYR227 3.1 25.5 1.0
OD2 C:ASP232 3.2 22.1 1.0
CZ C:TYR227 3.4 25.5 1.0
CE1 C:TYR227 3.5 24.0 1.0
CE2 C:TYR227 3.6 26.8 1.0
OH C:TYR227 3.8 29.6 1.0
CD1 C:TYR227 3.9 22.6 1.0
O C:HOH550 3.9 33.9 1.0
CD2 C:TYR227 3.9 27.6 1.0
CG C:ASP232 4.0 24.7 1.0
CG C:TYR227 4.1 24.2 1.0
OD1 C:ASP232 4.1 28.6 1.0
C C:TYR227 4.2 22.7 1.0
CG2 C:THR229 5.0 23.7 1.0
CA C:PHE228 5.0 21.9 1.0

Caesium binding site 9 out of 11 in 4q3r

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Caesium binding site 9 out of 11 in the Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 9 of Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cs404

b:87.9
occ:0.65
 O C:SER50 3.2 31.9 1.0
O C:ARG48 3.5 33.3 1.0
O C:LYS49 3.6 31.5 1.0
C C:LYS49 3.9 32.6 1.0
O C:HOH575 4.1 40.9 1.0
C C:SER50 4.2 36.5 1.0
CA C:LYS49 4.3 35.0 1.0
O C:HOH576 4.5 35.9 1.0
N C:SER50 4.5 32.7 1.0
C C:ARG48 4.5 31.8 1.0
N C:LYS49 4.9 33.3 1.0
CA C:SER50 5.0 32.4 1.0

Caesium binding site 10 out of 11 in 4q3r

Go back to Caesium Binding Sites List in 4q3r
Caesium binding site 10 out of 11 in the Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 10 of Crystal Structure of Schistosoma Mansoni Arginase in Complex with Inhibitor Abhdp within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cs406

b:0.7
occ:0.85
 O C:GLY313 3.3 28.6 1.0
O C:HOH562 3.5 25.0 1.0
O C:LEU311 3.7 32.1 1.0
O C:HOH545 4.2 33.6 1.0
C C:GLY313 4.2 27.5 1.0
N C:GLY313 4.3 26.2 1.0
C C:LEU311 4.5 28.1 1.0
CA C:GLY313 4.8 24.5 1.0
C C:LEU312 4.8 26.3 1.0
CA C:LEU312 5.0 26.7 1.0

Reference:

Y.Hai, J.E.Edwards, M.C.Van Zandt, K.F.Hoffmann, D.W.Christianson. Crystal Structure of Schistosoma Mansoni Arginase, A Potential Drug Target For the Treatment of Schistosomiasis. Biochemistry V. 53 4671 2014.
ISSN: ISSN 0006-2960
PubMed: 25007099
DOI: 10.1021/BI5004519
Page generated: Sun Dec 13 10:56:35 2020

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