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Chlorine in PDB 1swy: Use of A Halide Binding Site to Bypass the 1000-Atom Limit to Ab Initio Structure Determination

Enzymatic activity of Use of A Halide Binding Site to Bypass the 1000-Atom Limit to Ab Initio Structure Determination

All present enzymatic activity of Use of A Halide Binding Site to Bypass the 1000-Atom Limit to Ab Initio Structure Determination:
3.2.1.17;

Protein crystallography data

The structure of Use of A Halide Binding Site to Bypass the 1000-Atom Limit to Ab Initio Structure Determination, PDB code: 1swy was solved by B.H.M.Mooers, B.W.Matthews, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.00 / 1.06
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 60.199, 60.199, 95.242, 90.00, 90.00, 120.00
R / Rfree (%) 12.3 / 14.7

Other elements in 1swy:

The structure of Use of A Halide Binding Site to Bypass the 1000-Atom Limit to Ab Initio Structure Determination also contains other interesting chemical elements:

Rubidium (Rb) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Use of A Halide Binding Site to Bypass the 1000-Atom Limit to Ab Initio Structure Determination (pdb code 1swy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Use of A Halide Binding Site to Bypass the 1000-Atom Limit to Ab Initio Structure Determination, PDB code: 1swy:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 1swy

Go back to Chlorine Binding Sites List in 1swy
Chlorine binding site 1 out of 6 in the Use of A Halide Binding Site to Bypass the 1000-Atom Limit to Ab Initio Structure Determination


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Use of A Halide Binding Site to Bypass the 1000-Atom Limit to Ab Initio Structure Determination within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl611

b:14.2
occ:0.66
 N A:ASP127 3.2 11.3 1.0
C A:ARG125 3.4 9.7 1.0
N A:GLU128 3.4 11.4 1.0
N A:TRP126 3.5 9.7 1.0
CA A:ARG125 3.6 10.2 1.0
CB A:ASP127 3.7 13.0 1.0
CA A:ASP127 3.8 11.1 1.0
O A:ARG125 3.9 10.3 1.0
CG A:GLU128 3.9 18.2 1.0
CB A:ARG125 4.0 12.2 1.0
OE2 A:GLU128 4.0 49.4 1.0
C A:ASP127 4.1 11.0 1.0
C A:TRP126 4.1 9.5 1.0
CB A:GLU128 4.2 13.2 1.0
CA A:TRP126 4.4 9.6 1.0
CD A:GLU128 4.4 28.5 1.0
CA A:GLU128 4.4 11.9 1.0
CG A:ASP127 4.7 14.8 1.0
CG A:ARG125 4.8 16.1 1.0
O A:HOH1190 4.9 18.4 1.0
O A:HOH1159 5.0 14.3 1.0
N A:ARG125 5.0 9.7 1.0

Chlorine binding site 2 out of 6 in 1swy

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Chlorine binding site 2 out of 6 in the Use of A Halide Binding Site to Bypass the 1000-Atom Limit to Ab Initio Structure Determination


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Use of A Halide Binding Site to Bypass the 1000-Atom Limit to Ab Initio Structure Determination within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl612

b:11.8
occ:0.79
 O A:HOH1131 3.0 14.4 1.0
N A:ARG145 3.1 7.3 0.5
N A:ARG145 3.2 8.4 0.5
N A:ASN144 3.3 7.7 1.0
C A:THR142 3.4 7.3 1.0
CA A:THR142 3.5 7.8 1.0
O A:HOH1042 3.5 20.0 1.0
CB A:THR142 3.6 8.6 1.0
N A:PRO143 3.7 7.4 1.0
CB A:ARG145 3.7 9.7 0.5
O A:THR142 3.8 8.0 1.0
CB A:ASN144 3.8 9.4 1.0
CA A:ASN144 3.8 8.1 1.0
C A:ASN144 4.0 7.9 1.0
CB A:ARG145 4.0 7.8 0.5
CA A:ARG145 4.1 7.9 0.5
CD A:PRO143 4.1 8.4 1.0
C A:PRO143 4.2 7.1 1.0
CA A:ARG145 4.2 8.2 0.5
CG2 A:THR142 4.3 9.4 1.0
CA A:PRO143 4.5 7.4 1.0
CG A:ASN144 4.8 10.6 1.0
CG A:PRO143 4.8 8.5 1.0
OG1 A:THR142 4.8 9.4 1.0
O A:HOH1130 4.9 14.5 1.0
N A:THR142 4.9 7.6 1.0

Chlorine binding site 3 out of 6 in 1swy

Go back to Chlorine Binding Sites List in 1swy
Chlorine binding site 3 out of 6 in the Use of A Halide Binding Site to Bypass the 1000-Atom Limit to Ab Initio Structure Determination


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Use of A Halide Binding Site to Bypass the 1000-Atom Limit to Ab Initio Structure Determination within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl613

b:14.8
occ:0.70
 O A:HOH1163 3.0 16.0 1.0
NZ A:LYS135 3.2 21.4 1.0
ND2 A:ASN132 3.2 17.2 1.0
CB A:ASN132 3.7 10.8 1.0
CA A:ASN132 3.7 9.4 1.0
CE A:LYS135 3.8 14.9 1.0
CG A:ASN132 3.9 13.2 1.0
CG1 A:VAL131 4.0 13.1 1.0
CD A:LYS135 4.0 12.9 1.0
N A:ASN132 4.0 9.8 1.0
C A:VAL131 4.5 9.6 1.0
O A:HOH1110 4.6 33.6 1.0
O A:VAL131 4.6 10.2 1.0
CE A:MET120 4.8 18.4 1.0
CB A:VAL131 4.8 11.6 1.0
O A:GLU128 4.9 11.0 1.0
O A:HOH1054 4.9 20.4 1.0
O A:HOH1244 5.0 27.6 0.5

Chlorine binding site 4 out of 6 in 1swy

Go back to Chlorine Binding Sites List in 1swy
Chlorine binding site 4 out of 6 in the Use of A Halide Binding Site to Bypass the 1000-Atom Limit to Ab Initio Structure Determination


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Use of A Halide Binding Site to Bypass the 1000-Atom Limit to Ab Initio Structure Determination within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl614

b:10.3
occ:0.88
 O A:HOH1129 3.2 13.4 1.0
O A:HOH1161 3.2 16.2 1.0
O A:HOH1121 3.3 10.6 1.0
O A:HOH1118 3.3 9.7 1.0
CE1 A:HIS31 3.6 9.6 1.0
NE2 A:HIS31 3.9 10.3 1.0
CB A:ALA49 4.1 10.8 1.0
O A:HOH1239 4.5 21.7 0.5
CA A:ALA49 4.6 9.5 1.0
OE1 A:GLN69 4.8 10.8 1.0
ND1 A:HIS31 4.8 8.9 1.0
CD2 A:LEU66 4.8 13.6 1.0
O A:HOH1116 4.8 10.2 1.0

Chlorine binding site 5 out of 6 in 1swy

Go back to Chlorine Binding Sites List in 1swy
Chlorine binding site 5 out of 6 in the Use of A Halide Binding Site to Bypass the 1000-Atom Limit to Ab Initio Structure Determination


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Use of A Halide Binding Site to Bypass the 1000-Atom Limit to Ab Initio Structure Determination within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl615

b:27.3
occ:0.58
 CL A:CL615 0.0 27.3 0.6
CL A:CL615 2.0 17.5 0.4
OG A:SER44 3.3 21.1 1.0
OE2 A:GLU45 3.3 23.8 1.0
CD A:LYS48 3.5 12.2 0.3
CE A:LYS48 3.7 16.8 0.7
CB A:SER44 4.0 18.9 1.0
CE A:LYS48 4.1 13.5 0.3
CD A:LYS48 4.1 14.1 0.7
NZ A:LYS48 4.1 22.3 0.7
O A:SER44 4.2 15.7 1.0
C A:SER44 4.2 15.5 1.0
CD A:GLU45 4.2 14.9 1.0
N A:GLU45 4.4 14.6 1.0
NZ A:LYS48 4.6 9.4 0.3
CA A:GLU45 4.6 13.4 1.0
CB A:LYS48 4.7 13.2 0.7
CA A:SER44 4.8 16.9 1.0
CG A:LYS48 4.8 13.6 0.3
OE1 A:GLU45 4.8 16.5 1.0
CB A:LYS48 4.9 15.4 0.3
CG A:GLU45 4.9 14.2 1.0

Chlorine binding site 6 out of 6 in 1swy

Go back to Chlorine Binding Sites List in 1swy
Chlorine binding site 6 out of 6 in the Use of A Halide Binding Site to Bypass the 1000-Atom Limit to Ab Initio Structure Determination


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Use of A Halide Binding Site to Bypass the 1000-Atom Limit to Ab Initio Structure Determination within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl615

b:17.5
occ:0.42
 CL A:CL615 0.0 17.5 0.4
CL A:CL615 2.0 27.3 0.6
CE A:LYS48 3.1 13.5 0.3
CD A:LYS48 3.1 12.2 0.3
CE A:LYS48 3.3 16.8 0.7
NZ A:LYS48 3.4 22.3 0.7
CD A:LYS48 3.4 14.1 0.7
OE2 A:GLU45 3.8 23.8 1.0
NZ A:LYS48 3.9 9.4 0.3
CG A:LYS48 4.6 13.6 0.3
CG A:LYS48 4.8 16.6 0.7
CD A:GLU45 4.8 14.9 1.0
OE1 A:GLU45 5.0 16.5 1.0

Reference:

B.H.Mooers, B.W.Matthews. Use of An Ion-Binding Site to Bypass the 1000-Atom Limit to Structure Determination By Direct Methods. Acta Crystallogr.,Sect.D V. 60 1726 2004.
ISSN: ISSN 0907-4449
PubMed: 15388918
DOI: 10.1107/S0907444904017020
Page generated: Sat Dec 12 08:49:24 2020

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