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Chlorine in PDB 4aei: Crystal Structure of the Aahii-FAB4C1 Complex

Protein crystallography data

The structure of Crystal Structure of the Aahii-FAB4C1 Complex, PDB code: 4aei was solved by I.P.Fabrichny, G.Mondielli, S.Conrod, M.F.Martin-Eauclaire, Y.Bourne, P.Marchot, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 12.97 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 123.940, 38.740, 154.070, 90.00, 91.36, 90.00
R / Rfree (%) 19.862 / 25.403

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Aahii-FAB4C1 Complex (pdb code 4aei). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of the Aahii-FAB4C1 Complex, PDB code: 4aei:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4aei

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Chlorine binding site 1 out of 6 in the Crystal Structure of the Aahii-FAB4C1 Complex


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 the Aahii-FAB4C1 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1065

b:45.0
occ:1.00
 OG1 A:THR13 3.1 20.5 1.0
OH L:TYR37 3.4 23.7 1.0
N A:THR13 3.5 19.1 1.0
NZ A:LYS58 3.5 17.1 1.0
O H:HOH2026 3.6 33.5 1.0
CG2 A:THR13 3.9 18.9 1.0
CB A:TYR42 3.9 20.8 1.0
CB A:THR13 3.9 20.1 1.0
CE A:LYS58 3.9 16.8 1.0
CB A:CYS63 4.0 22.2 1.0
CD1 A:TYR42 4.1 20.8 1.0
O A:HOH2019 4.1 28.2 1.0
CA A:CYS12 4.1 21.1 1.0
ND2 L:ASN33 4.2 23.2 1.0
CG A:TYR42 4.2 21.3 1.0
O A:ASN11 4.2 18.9 1.0
CA A:THR13 4.3 19.4 1.0
CD A:LYS58 4.3 16.3 1.0
C A:CYS12 4.3 20.4 1.0
CZ L:TYR37 4.5 22.5 1.0
ND2 L:ASN35 4.6 26.0 1.0
SG A:CYS63 4.8 25.1 1.0
CB A:CYS12 4.9 23.1 1.0
CA A:TYR42 4.9 21.6 1.0
CE1 L:TYR37 5.0 21.7 1.0

Chlorine binding site 2 out of 6 in 4aei

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Chlorine binding site 2 out of 6 in the Crystal Structure of the Aahii-FAB4C1 Complex


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 the Aahii-FAB4C1 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1065

b:49.0
occ:1.00
 OG1 B:THR13 3.1 22.1 1.0
OH M:TYR37 3.3 24.8 1.0
N B:THR13 3.5 21.1 1.0
NZ B:LYS58 3.5 20.3 1.0
CB B:TYR42 3.8 23.1 1.0
CG2 B:THR13 3.9 20.4 1.0
CB B:THR13 3.9 21.5 1.0
O I:HOH2015 4.0 30.6 1.0
CB B:CYS63 4.0 24.3 1.0
CE B:LYS58 4.0 21.0 1.0
O B:HOH2015 4.1 24.6 1.0
CA B:CYS12 4.1 22.8 1.0
CD1 B:TYR42 4.2 24.0 1.0
ND2 M:ASN33 4.2 24.4 1.0
CG B:TYR42 4.2 23.3 1.0
CA B:THR13 4.3 21.1 1.0
C B:CYS12 4.3 22.1 1.0
O B:ASN11 4.4 23.9 1.0
CZ M:TYR37 4.4 24.2 1.0
CD B:LYS58 4.4 21.2 1.0
OD1 M:ASN35 4.7 25.7 1.0
CB B:CYS12 4.8 24.6 1.0
CE1 M:TYR37 4.8 23.4 1.0
CA B:TYR42 4.9 23.3 1.0
O B:TYR42 4.9 23.9 1.0
SG B:CYS63 4.9 25.6 1.0
O B:HOH2007 5.0 26.8 1.0

Chlorine binding site 3 out of 6 in 4aei

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Chlorine binding site 3 out of 6 in the Crystal Structure of the Aahii-FAB4C1 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Aahii-FAB4C1 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1065

b:42.8
occ:1.00
 NZ C:LYS58 3.1 25.4 1.0
OG1 C:THR13 3.2 23.6 1.0
N C:THR13 3.4 21.8 1.0
OH N:TYR37 3.5 31.8 1.0
O J:HOH2013 3.7 28.8 1.0
CG2 C:THR13 3.9 20.3 1.0
CB C:CYS63 3.9 27.7 1.0
O C:HOH2020 3.9 30.0 1.0
CB C:TYR42 3.9 23.3 1.0
CB C:THR13 4.0 21.8 1.0
CE C:LYS58 4.0 24.8 1.0
CA C:CYS12 4.1 23.7 1.0
CD1 C:TYR42 4.1 25.1 1.0
ND2 N:ASN33 4.2 27.3 1.0
CG C:TYR42 4.2 24.4 1.0
O C:ASN11 4.2 23.9 1.0
CD C:LYS58 4.2 23.2 1.0
C C:CYS12 4.3 22.8 1.0
CA C:THR13 4.3 22.0 1.0
CZ N:TYR37 4.5 30.5 1.0
ND2 N:ASN35 4.8 29.8 1.0
CB C:CYS12 4.8 26.4 1.0
CE1 N:TYR37 4.9 29.3 1.0
SG C:CYS63 4.9 31.2 1.0
CA C:CYS63 4.9 27.3 1.0
CE1 C:TYR42 5.0 25.6 1.0

Chlorine binding site 4 out of 6 in 4aei

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Chlorine binding site 4 out of 6 in the Crystal Structure of the Aahii-FAB4C1 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Aahii-FAB4C1 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl1222

b:43.6
occ:1.00
 OG H:SER52 2.9 26.1 1.0
O H:HOH2012 3.0 32.7 1.0
N H:GLY54 3.4 33.7 1.0
OG H:SER56 3.5 41.3 1.0
CA H:GLY54 3.6 34.3 1.0
N H:SER56 3.7 34.3 1.0
CB H:SER52 3.7 25.0 1.0
CB H:SER56 3.7 38.1 1.0
N H:GLY55 3.8 34.5 1.0
C H:GLY54 3.9 35.0 1.0
OD1 H:ASP53 4.2 34.8 1.0
CD2 H:PHE57 4.2 32.7 1.0
CA H:SER56 4.3 36.0 1.0
CE2 H:PHE57 4.3 33.8 1.0
N H:ASP53 4.5 27.1 1.0
C H:SER52 4.5 25.5 1.0
CG H:ASP53 4.5 34.3 1.0
C H:ASP53 4.6 32.3 1.0
O H:GLY54 4.6 36.8 1.0
C H:GLY55 4.7 34.1 1.0
OD2 H:ASP53 4.7 38.6 1.0
CA H:SER52 4.8 24.2 1.0
N H:PHE57 4.8 33.2 1.0
CA H:GLY55 4.8 33.2 1.0
O A:HOH2017 4.9 27.0 1.0
O H:SER52 5.0 25.5 1.0
CA H:ASP53 5.0 30.3 1.0

Chlorine binding site 5 out of 6 in 4aei

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Chlorine binding site 5 out of 6 in the Crystal Structure of the Aahii-FAB4C1 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the Aahii-FAB4C1 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Cl1220

b:46.8
occ:1.00
 N I:GLY54 3.3 39.0 1.0
OG I:SER52 3.4 34.8 1.0
CA I:GLY54 3.6 40.8 1.0
CB I:SER52 3.7 33.1 1.0
CB I:SER56 3.7 44.1 1.0
N I:SER56 3.8 40.7 1.0
OD1 I:ASP53 3.9 36.9 1.0
C I:GLY54 4.0 41.0 1.0
N I:GLY55 4.1 40.1 1.0
CE2 I:PHE57 4.3 35.6 1.0
CA I:SER56 4.3 41.1 1.0
CD2 I:PHE57 4.3 34.4 1.0
OG I:SER56 4.3 45.5 1.0
CG I:ASP53 4.5 38.4 1.0
N I:ASP53 4.5 35.2 1.0
C I:ASP53 4.6 38.7 1.0
C I:SER52 4.6 33.1 1.0
O I:GLY54 4.7 42.9 1.0
OD2 I:ASP53 4.7 40.0 1.0
CA I:SER52 4.8 31.8 1.0
N I:PHE57 4.8 36.0 1.0
C I:GLY55 4.9 40.7 1.0

Chlorine binding site 6 out of 6 in 4aei

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Chlorine binding site 6 out of 6 in the Crystal Structure of the Aahii-FAB4C1 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the Aahii-FAB4C1 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Cl1219

b:47.2
occ:1.00
 OG J:SER52 2.8 38.1 1.0
N J:GLY54 3.3 39.2 1.0
OG J:SER56 3.5 39.2 1.0
N J:SER56 3.6 37.7 1.0
CB J:SER52 3.6 35.8 1.0
CA J:GLY54 3.6 40.0 1.0
CB J:SER56 3.7 38.5 1.0
N J:GLY55 3.8 39.2 1.0
OD1 J:ASP53 3.8 38.6 1.0
C J:GLY54 3.9 40.5 1.0
CA J:SER56 4.2 38.3 1.0
N J:ASP53 4.2 35.8 1.0
CD2 J:PHE57 4.3 39.0 1.0
C J:SER52 4.4 34.3 1.0
CE2 J:PHE57 4.4 39.9 1.0
CG J:ASP53 4.4 39.3 1.0
C J:ASP53 4.5 38.7 1.0
C J:GLY55 4.6 38.7 1.0
O J:GLY54 4.7 43.5 1.0
N J:PHE57 4.7 37.1 1.0
CA J:SER52 4.7 33.6 1.0
CA J:GLY55 4.7 38.8 1.0
CA J:ASP53 4.8 36.9 1.0
OD2 J:ASP53 4.8 42.8 1.0
O J:SER52 4.9 35.3 1.0
C J:SER56 5.0 38.8 1.0

Reference:

I.P.Fabrichny, G.Mondielli, S.Conrod, M.F.Martin-Eauclaire, Y.Bourne, P.Marchot. Structural Insights Into Antibody Sequestering and Neutralizing of Na+-Channel & [Alpha]-Type Modulator From Old-World Scorpion Venom J.Biol.Chem. V. 287 14136 2012.
ISSN: ISSN 0021-9258
PubMed: 22371498
DOI: 10.1074/JBC.M111.315382
Page generated: Sun Jul 21 09:02:19 2024

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