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Bromine in PDB 2xnt: Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors

Protein crystallography data

The structure of Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors, PDB code: 2xnt was solved by P.Rucktooa, A.Akdemir, I.Deesch, T.K.Sixma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.76 / 3.21
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 129.111, 144.867, 145.106, 90.00, 90.00, 90.00
R / Rfree (%) 21.6 / 23.2

Other elements in 2xnt:

The structure of Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors also contains other interesting chemical elements:

Chlorine (Cl) 10 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors (pdb code 2xnt). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 10 binding sites of Bromine where determined in the Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors, PDB code: 2xnt:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 10 in 2xnt

Go back to Bromine Binding Sites List in 2xnt
Bromine binding site 1 out of 10 in the Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1206

b:92.6
occ:1.00
 N A:TRP84 3.2 47.1 1.0
CB A:TYR18 3.7 62.5 1.0
CB A:TRP84 3.7 46.0 1.0
CA A:ILE83 3.9 48.3 1.0
CB A:ILE83 4.0 51.0 1.0
C A:ILE83 4.0 50.7 1.0
CD1 A:LEU63 4.1 57.8 1.0
CA A:TRP84 4.1 46.2 1.0
N A:TYR18 4.1 63.9 1.0
CG A:MET17 4.3 70.8 1.0
CG2 A:ILE83 4.3 52.8 1.0
CD1 A:LEU60 4.4 54.8 1.0
CA A:TYR18 4.6 62.9 1.0
CG A:LEU63 4.6 59.2 1.0
O A:TRP84 4.8 47.9 1.0
CG A:TYR18 4.8 64.0 1.0
OG A:SER62 4.9 68.4 1.0
CD2 A:LEU63 5.0 61.9 1.0
C A:TRP84 5.0 48.5 1.0

Bromine binding site 2 out of 10 in 2xnt

Go back to Bromine Binding Sites List in 2xnt
Bromine binding site 2 out of 10 in the Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1206

b:0.5
occ:1.00
 N B:TRP84 3.2 52.4 1.0
CB B:TRP84 3.7 51.8 1.0
CB B:TYR18 3.7 69.3 1.0
CA B:ILE83 3.9 52.9 1.0
CD1 B:LEU63 4.0 57.1 1.0
CB B:ILE83 4.0 55.3 1.0
CA B:TRP84 4.0 51.6 1.0
C B:ILE83 4.0 55.5 1.0
CD1 B:LEU60 4.1 54.5 1.0
N B:TYR18 4.2 70.9 1.0
CG2 B:ILE83 4.3 57.1 1.0
CG B:MET17 4.4 76.8 1.0
CA B:TYR18 4.6 70.0 1.0
CG B:LEU63 4.7 59.0 1.0
O B:TRP84 4.7 53.0 1.0
CG B:TYR18 4.8 71.0 1.0
C B:TRP84 4.9 53.5 1.0
OG B:SER62 5.0 68.8 1.0

Bromine binding site 3 out of 10 in 2xnt

Go back to Bromine Binding Sites List in 2xnt
Bromine binding site 3 out of 10 in the Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br1206

b:0.3
occ:1.00
 N C:TRP84 3.3 51.4 1.0
CB C:TRP84 3.8 49.6 1.0
CB C:TYR18 3.8 69.5 1.0
CD1 C:LEU63 3.9 56.5 1.0
CA C:ILE83 3.9 53.2 1.0
CB C:ILE83 4.0 55.6 1.0
C C:ILE83 4.1 55.4 1.0
CD1 C:LEU60 4.1 53.0 1.0
CA C:TRP84 4.1 50.1 1.0
N C:TYR18 4.3 72.0 1.0
CG2 C:ILE83 4.3 57.6 1.0
CG C:MET17 4.4 81.4 1.0
CG C:LEU63 4.5 58.3 1.0
CA C:TYR18 4.7 70.2 1.0
O C:TRP84 4.8 51.7 1.0
CG C:TYR18 4.9 70.6 1.0
OG C:SER62 4.9 67.1 1.0
CD2 C:LEU63 5.0 61.2 1.0

Bromine binding site 4 out of 10 in 2xnt

Go back to Bromine Binding Sites List in 2xnt
Bromine binding site 4 out of 10 in the Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br1206

b:97.1
occ:1.00
 N D:TRP84 3.2 49.7 1.0
CB D:TRP84 3.8 48.5 1.0
CB D:TYR18 3.8 56.6 1.0
CA D:ILE83 3.8 50.6 1.0
CB D:ILE83 3.9 53.4 1.0
CD1 D:LEU63 4.0 52.7 1.0
C D:ILE83 4.0 53.2 1.0
CA D:TRP84 4.1 49.0 1.0
N D:TYR18 4.2 57.8 1.0
CG2 D:ILE83 4.2 55.1 1.0
CD1 D:LEU60 4.3 51.2 1.0
CG D:MET17 4.3 66.7 1.0
CG D:LEU63 4.6 53.9 1.0
CA D:TYR18 4.7 56.8 1.0
O D:TRP84 4.9 51.3 1.0
CG D:TYR18 4.9 57.9 1.0

Bromine binding site 5 out of 10 in 2xnt

Go back to Bromine Binding Sites List in 2xnt
Bromine binding site 5 out of 10 in the Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br1206

b:0.1
occ:1.00
 N E:TRP84 3.3 47.7 1.0
CB E:TRP84 3.8 46.1 1.0
CB E:TYR18 3.8 63.2 1.0
CD1 E:LEU63 3.9 56.8 1.0
CA E:ILE83 3.9 49.1 1.0
CB E:ILE83 4.0 51.5 1.0
C E:ILE83 4.1 51.5 1.0
CD1 E:LEU60 4.1 55.2 1.0
CA E:TRP84 4.1 46.6 1.0
N E:TYR18 4.3 65.4 1.0
CG2 E:ILE83 4.3 53.2 1.0
CG E:MET17 4.4 73.9 1.0
CG E:LEU63 4.6 58.2 1.0
CA E:TYR18 4.7 64.0 1.0
O E:TRP84 4.8 48.7 1.0
CG E:TYR18 4.9 64.5 1.0
OG E:SER62 5.0 68.2 1.0
CD2 E:LEU63 5.0 61.0 1.0

Bromine binding site 6 out of 10 in 2xnt

Go back to Bromine Binding Sites List in 2xnt
Bromine binding site 6 out of 10 in the Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br1206

b:0.4
occ:1.00
 N F:TRP84 3.2 51.6 1.0
CA F:ILE83 3.7 54.6 1.0
CB F:TRP84 3.8 49.7 1.0
CB F:ILE83 3.9 57.1 1.0
CB F:TYR18 3.9 66.7 1.0
C F:ILE83 3.9 56.1 1.0
CA F:TRP84 4.1 50.1 1.0
CD1 F:LEU63 4.1 57.4 1.0
CG F:MET17 4.1 77.2 1.0
N F:TYR18 4.2 68.8 1.0
CG2 F:ILE83 4.2 59.1 1.0
CD1 F:LEU60 4.5 53.6 1.0
CG F:LEU63 4.7 59.0 1.0
CA F:TYR18 4.7 67.3 1.0
O F:ASP82 4.9 62.5 1.0
O F:TRP84 4.9 51.0 1.0

Bromine binding site 7 out of 10 in 2xnt

Go back to Bromine Binding Sites List in 2xnt
Bromine binding site 7 out of 10 in the Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br1206

b:97.1
occ:1.00
 N G:TRP84 3.2 50.9 1.0
CA G:ILE83 3.7 50.5 1.0
CB G:ILE83 3.8 53.3 1.0
CB G:TRP84 3.9 50.5 1.0
CD1 G:LEU63 3.9 53.5 1.0
C G:ILE83 4.0 53.6 1.0
CB G:TYR18 4.0 61.5 1.0
CG2 G:ILE83 4.0 55.0 1.0
CA G:TRP84 4.1 50.4 1.0
CD1 G:LEU60 4.3 50.8 1.0
N G:TYR18 4.3 62.5 1.0
CG G:MET17 4.4 68.9 1.0
CG G:LEU63 4.5 55.0 1.0
O G:TRP84 4.8 52.9 1.0
CA G:TYR18 4.8 61.7 1.0
CD2 G:LEU63 4.9 57.3 1.0

Bromine binding site 8 out of 10 in 2xnt

Go back to Bromine Binding Sites List in 2xnt
Bromine binding site 8 out of 10 in the Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br1206

b:0.6
occ:1.00
 N H:TRP84 3.5 47.7 1.0
CB H:TYR18 3.8 66.8 1.0
CD1 H:LEU63 4.0 53.9 1.0
CA H:ILE83 4.0 48.6 1.0
CB H:TRP84 4.1 46.5 1.0
N H:TYR18 4.1 68.6 1.0
CB H:ILE83 4.2 51.1 1.0
CG H:MET17 4.2 76.4 1.0
C H:ILE83 4.3 51.2 1.0
CG2 H:ILE83 4.3 52.6 1.0
CD1 H:LEU60 4.4 53.2 1.0
CA H:TRP84 4.4 47.0 1.0
CG H:LEU63 4.5 55.2 1.0
CA H:TYR18 4.6 67.5 1.0
OG H:SER62 4.8 65.1 1.0
CD2 H:LEU63 4.9 57.9 1.0
CG H:TYR18 5.0 68.1 1.0
CA H:MET17 5.0 72.6 1.0

Bromine binding site 9 out of 10 in 2xnt

Go back to Bromine Binding Sites List in 2xnt
Bromine binding site 9 out of 10 in the Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Br1206

b:1.0
occ:1.00
 N I:TRP84 3.3 53.4 1.0
CB I:TYR18 3.8 74.8 1.0
CA I:ILE83 3.8 54.4 1.0
CB I:TRP84 3.9 52.1 1.0
N I:TYR18 4.0 76.9 1.0
C I:ILE83 4.0 56.7 1.0
CB I:ILE83 4.0 57.0 1.0
CG I:MET17 4.1 84.1 1.0
CA I:TRP84 4.2 52.2 1.0
CD1 I:LEU63 4.2 67.5 1.0
CG2 I:ILE83 4.3 59.3 1.0
CD1 I:LEU60 4.5 60.0 1.0
CA I:TYR18 4.6 75.6 1.0
CG I:LEU63 4.8 69.7 1.0
CA I:MET17 4.9 81.9 1.0
O I:ASP82 4.9 62.2 1.0
C I:MET17 5.0 83.4 1.0
CG I:TYR18 5.0 76.0 1.0

Bromine binding site 10 out of 10 in 2xnt

Go back to Bromine Binding Sites List in 2xnt
Bromine binding site 10 out of 10 in the Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Br1206

b:0.1
occ:1.00
 N J:TRP84 3.2 50.3 1.0
CA J:ILE83 3.7 51.5 1.0
CB J:ILE83 3.9 54.3 1.0
CB J:TRP84 3.9 48.8 1.0
C J:ILE83 4.0 53.9 1.0
CB J:TYR18 4.0 70.5 1.0
CD1 J:LEU63 4.1 59.2 1.0
CG2 J:ILE83 4.1 56.3 1.0
CG J:MET17 4.2 78.6 1.0
CA J:TRP84 4.2 49.2 1.0
N J:TYR18 4.2 71.7 1.0
CD1 J:LEU60 4.5 57.8 1.0
CG J:LEU63 4.6 60.9 1.0
CA J:TYR18 4.8 70.7 1.0
O J:ASP82 4.9 57.6 1.0
CD2 J:LEU63 4.9 63.7 1.0
O J:TRP84 5.0 51.6 1.0

Reference:

A.Akdemir, P.Rucktooa, A.Jongejan, R.V.Elk, S.Bertrand, T.K.Sixma, D.Bertrand, A.B.Smit, R.Leurs, C.De Graaf, I.J.De Esch. Acetylcholine Binding Protein (Achbp) As Template For Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands For the Nicotinic Receptors. Bioorg.Med.Chem. V. 19 6107 2011.
ISSN: ISSN 0968-0896
PubMed: 21920761
DOI: 10.1016/J.BMC.2011.08.028
Page generated: Wed Jul 10 18:57:02 2024

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