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Arsenic in PDB 2v96: Structure of the Unphotolysed Complex of Tcache with 1-(2- Nitrophenyl)-2,2,2-Trifluoroethyl-Arsenocholine at 100K

Enzymatic activity of Structure of the Unphotolysed Complex of Tcache with 1-(2- Nitrophenyl)-2,2,2-Trifluoroethyl-Arsenocholine at 100K

All present enzymatic activity of Structure of the Unphotolysed Complex of Tcache with 1-(2- Nitrophenyl)-2,2,2-Trifluoroethyl-Arsenocholine at 100K:
3.1.1.7;

Protein crystallography data

The structure of Structure of the Unphotolysed Complex of Tcache with 1-(2- Nitrophenyl)-2,2,2-Trifluoroethyl-Arsenocholine at 100K, PDB code: 2v96 was solved by J.-P.Colletier, B.Sanson, A.Royant, A.Specht, F.Nachon, P.Masson, G.Zaccai, J.L.Sussman, M.Goeldner, I.Silman, D.Bourgeois, M.Weik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.96 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.420, 103.640, 147.310, 90.00, 90.00, 90.00
R / Rfree (%) 20.9 / 24.2

Other elements in 2v96:

The structure of Structure of the Unphotolysed Complex of Tcache with 1-(2- Nitrophenyl)-2,2,2-Trifluoroethyl-Arsenocholine at 100K also contains other interesting chemical elements:

Fluorine (F) 12 atoms

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Structure of the Unphotolysed Complex of Tcache with 1-(2- Nitrophenyl)-2,2,2-Trifluoroethyl-Arsenocholine at 100K (pdb code 2v96). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 4 binding sites of Arsenic where determined in the Structure of the Unphotolysed Complex of Tcache with 1-(2- Nitrophenyl)-2,2,2-Trifluoroethyl-Arsenocholine at 100K, PDB code: 2v96:
Jump to Arsenic binding site number: 1; 2; 3; 4;

Arsenic binding site 1 out of 4 in 2v96

Go back to Arsenic Binding Sites List in 2v96
Arsenic binding site 1 out of 4 in the Structure of the Unphotolysed Complex of Tcache with 1-(2- Nitrophenyl)-2,2,2-Trifluoroethyl-Arsenocholine at 100K


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Structure of the Unphotolysed Complex of Tcache with 1-(2- Nitrophenyl)-2,2,2-Trifluoroethyl-Arsenocholine at 100K within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As1536

b:37.1
occ:1.00
 AS A:CFQ1536 0.0 37.1 1.0
C3 A:CFQ1536 2.2 35.6 1.0
C1 A:CFQ1536 2.2 34.2 1.0
C2 A:CFQ1536 2.2 33.0 1.0
C4 A:CFQ1536 2.2 33.5 1.0
O1 A:CFQ1536 3.2 32.6 1.0
C5 A:CFQ1536 3.2 34.5 1.0
O A:HOH2133 4.1 39.2 1.0
CG A:TRP279 4.2 25.0 1.0
CD2 A:TRP279 4.3 24.8 1.0
CB A:TRP279 4.4 26.3 1.0
CD1 A:TRP279 4.5 24.4 1.0
C6 A:CFQ1536 4.6 35.6 1.0
O A:HOH2294 4.7 55.1 1.0
CE2 A:TRP279 4.7 24.6 1.0
CE3 A:TRP279 4.8 23.8 1.0
NE1 A:TRP279 4.8 24.2 1.0
C12 A:CFQ1536 4.8 34.2 1.0
F2 A:CFQ1536 4.9 38.7 1.0

Arsenic binding site 2 out of 4 in 2v96

Go back to Arsenic Binding Sites List in 2v96
Arsenic binding site 2 out of 4 in the Structure of the Unphotolysed Complex of Tcache with 1-(2- Nitrophenyl)-2,2,2-Trifluoroethyl-Arsenocholine at 100K


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Structure of the Unphotolysed Complex of Tcache with 1-(2- Nitrophenyl)-2,2,2-Trifluoroethyl-Arsenocholine at 100K within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As1537

b:42.6
occ:1.00
 AS A:CFQ1537 0.0 42.6 1.0
C4 A:CFQ1537 2.2 42.9 1.0
C2 A:CFQ1537 2.2 43.9 1.0
C3 A:CFQ1537 2.2 42.6 1.0
C1 A:CFQ1537 2.2 43.8 1.0
C5 A:CFQ1537 3.0 45.2 1.0
O1 A:CFQ1537 3.1 44.6 1.0
O A:GLY117 3.9 28.5 1.0
OE1 A:GLU199 4.3 23.1 1.0
O3 A:CFQ1537 4.4 52.0 1.0
CE3 A:TRP84 4.4 29.6 1.0
F2 A:CFQ1537 4.4 46.6 1.0
CD2 A:TRP84 4.4 29.3 1.0
C6 A:CFQ1537 4.4 46.5 1.0
CZ3 A:TRP84 4.6 28.1 1.0
CE2 A:TRP84 4.7 30.6 1.0
CD2 A:HIS440 4.7 27.0 1.0
OE2 A:GLU199 4.7 26.2 1.0
C14 A:CFQ1537 4.8 46.6 1.0
CH2 A:TRP84 4.9 31.9 1.0
O A:HIS440 4.9 27.1 1.0
CA A:GLY441 4.9 27.9 1.0
CG A:TRP84 4.9 29.3 1.0
CZ2 A:TRP84 4.9 31.8 1.0
CD A:GLU199 5.0 22.9 1.0
F3 A:CFQ1537 5.0 47.2 1.0
C A:GLY117 5.0 26.6 1.0

Arsenic binding site 3 out of 4 in 2v96

Go back to Arsenic Binding Sites List in 2v96
Arsenic binding site 3 out of 4 in the Structure of the Unphotolysed Complex of Tcache with 1-(2- Nitrophenyl)-2,2,2-Trifluoroethyl-Arsenocholine at 100K


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Structure of the Unphotolysed Complex of Tcache with 1-(2- Nitrophenyl)-2,2,2-Trifluoroethyl-Arsenocholine at 100K within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As1536

b:42.5
occ:1.00
 AS B:CFQ1536 0.0 42.5 1.0
C2 B:CFQ1536 2.2 41.6 1.0
C4 B:CFQ1536 2.2 41.2 1.0
C3 B:CFQ1536 2.2 39.6 1.0
C1 B:CFQ1536 2.2 41.8 1.0
O1 B:CFQ1536 3.1 42.2 1.0
C5 B:CFQ1536 3.1 42.0 1.0
O B:HOH2032 3.4 20.5 1.0
CG B:TRP279 4.1 33.5 1.0
CD2 B:TRP279 4.4 32.7 1.0
CD1 B:TRP279 4.4 31.9 1.0
CB B:TRP279 4.4 34.9 1.0
C6 B:CFQ1536 4.5 41.2 1.0
C12 B:CFQ1536 4.5 39.8 1.0
O B:HOH2084 4.6 29.9 1.0
CE2 B:TRP279 4.7 31.9 1.0
NE1 B:TRP279 4.7 30.7 1.0
O B:HOH2033 4.7 35.2 1.0
CE3 B:TRP279 4.8 33.6 1.0
F2 B:CFQ1536 4.9 41.6 1.0
C7 B:CFQ1536 4.9 40.6 1.0
O B:HOH2287 4.9 46.0 1.0

Arsenic binding site 4 out of 4 in 2v96

Go back to Arsenic Binding Sites List in 2v96
Arsenic binding site 4 out of 4 in the Structure of the Unphotolysed Complex of Tcache with 1-(2- Nitrophenyl)-2,2,2-Trifluoroethyl-Arsenocholine at 100K


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 4 of Structure of the Unphotolysed Complex of Tcache with 1-(2- Nitrophenyl)-2,2,2-Trifluoroethyl-Arsenocholine at 100K within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As1537

b:40.8
occ:1.00
 AS B:CFQ1537 0.0 40.8 1.0
C4 B:CFQ1537 2.2 38.8 1.0
C2 B:CFQ1537 2.2 39.8 1.0
C1 B:CFQ1537 2.2 37.7 1.0
C3 B:CFQ1537 2.2 39.1 1.0
O1 B:CFQ1537 3.0 41.1 1.0
O B:HOH2156 3.0 64.9 1.0
C5 B:CFQ1537 3.1 40.1 1.0
C6 B:CFQ1537 4.2 41.6 1.0
F1 B:CFQ1537 4.2 42.9 1.0
OE1 B:GLU199 4.3 24.2 1.0
CD2 B:HIS440 4.4 24.9 1.0
CD2 B:TRP84 4.5 26.6 1.0
OE2 B:GLU199 4.6 25.5 1.0
CE3 B:TRP84 4.6 26.2 1.0
C14 B:CFQ1537 4.6 41.9 1.0
CE2 B:TRP84 4.6 26.9 1.0
F2 B:CFQ1537 4.7 42.2 1.0
NE2 B:HIS440 4.8 25.6 1.0
O B:HIS440 4.8 24.9 1.0
CD B:GLU199 4.8 23.7 1.0
CZ3 B:TRP84 4.8 26.2 1.0
O3 B:CFQ1537 4.9 50.5 1.0
CG B:TRP84 4.9 27.0 1.0
CZ2 B:TRP84 4.9 26.7 1.0
CA B:GLY118 5.0 25.7 1.0
CH2 B:TRP84 5.0 24.3 1.0

Reference:

J.-P.Colletier, A.Royant, A.Specht, B.Sanson, F.Nachon, P.Masson, G.Zaccai, J.L.Sussman, M.Goeldner, I.Silman, D.Bourgeois, M.Weik. Use of A 'Caged' Analog to Study Traffic of Choline Within Acetylcholinesterase By Kinetic Crystallography Acta Crystallogr.,Sect.D V. 63 1115 2007.
ISSN: ISSN 0907-4449
PubMed: 18007027
DOI: 10.1107/S0907444907044472
Page generated: Wed Jul 10 11:29:24 2024

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