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Chlorine in PDB 2a7f: On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength

Enzymatic activity of On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength

All present enzymatic activity of On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength:
3.2.1.17;

Protein crystallography data

The structure of On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength, PDB code: 2a7f was solved by C.Mueller-Dieckmann, S.Panjikar, P.A.Tucker, M.S.Weiss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 1.85
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 78.710, 78.710, 37.210, 90.00, 90.00, 90.00
R / Rfree (%) 16.6 / 23.2

Other elements in 2a7f:

The structure of On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength (pdb code 2a7f). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength, PDB code: 2a7f:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 2a7f

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Chlorine binding site 1 out of 7 in the On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl200

b:16.2
occ:0.80
 OH A:TYR23 3.0 16.5 1.0
O A:HOH306 3.2 46.6 1.0
O A:HOH227 3.3 15.3 1.0
CZ A:TYR23 3.7 16.5 1.0
CE2 A:TYR23 3.7 12.8 1.0
CA A:GLY104 4.3 17.3 1.0
O A:ARG21 4.5 17.5 1.0
CE1 A:TYR23 4.8 13.9 1.0
CD2 A:TYR23 4.9 10.9 1.0
N A:GLY104 4.9 18.2 1.0

Chlorine binding site 2 out of 7 in 2a7f

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Chlorine binding site 2 out of 7 in the On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:16.4
occ:0.70
 OG A:SER24 3.1 19.0 1.0
N A:GLY26 3.2 17.8 1.0
CA A:GLY26 3.5 17.3 1.0
CB A:SER24 3.6 15.9 1.0
CA A:GLN121 3.6 20.8 1.0
CD1 A:ILE124 3.8 29.1 1.0
CB A:GLN121 4.0 22.3 1.0
N A:GLN121 4.0 19.5 1.0
O A:VAL120 4.1 18.0 1.0
CG1 A:ILE124 4.2 20.9 1.0
C A:VAL120 4.2 18.4 1.0
CG A:GLN121 4.2 27.8 1.0
CG2 A:VAL120 4.3 18.4 1.0
N A:LEU25 4.4 16.7 1.0
C A:LEU25 4.4 17.9 1.0
C A:SER24 4.5 17.1 1.0
C A:GLY26 4.6 15.7 1.0
CA A:SER24 4.6 16.7 1.0
N A:ASN27 4.7 15.4 1.0
C A:GLN121 4.8 20.4 1.0
CA A:LEU25 4.8 17.6 1.0
O A:SER24 4.9 15.3 1.0
CB A:VAL120 5.0 17.8 1.0
CG2 A:ILE124 5.0 20.9 1.0

Chlorine binding site 3 out of 7 in 2a7f

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Chlorine binding site 3 out of 7 in the On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:17.5
occ:0.77
 O A:HOH375 3.1 29.4 1.0
N A:THR69 3.1 18.2 1.0
O A:HOH210 3.1 14.6 1.0
O A:THR69 3.4 19.1 1.0
C A:GLY67 3.5 18.9 1.0
N A:ARG68 3.5 16.9 1.0
CA A:GLY67 3.5 16.9 1.0
OD1 A:ASN65 3.6 22.0 1.0
OG A:SER72 3.6 24.9 1.0
N A:GLY67 3.7 16.9 1.0
C A:THR69 3.7 21.6 1.0
CA A:THR69 3.8 20.0 1.0
O A:HOH237 3.9 20.3 1.0
O A:GLY67 4.1 21.4 1.0
C A:ARG68 4.1 19.6 1.0
CB A:THR69 4.2 19.5 1.0
OD1 A:ASP66 4.2 13.9 1.0
CA A:ARG68 4.3 18.6 1.0
N A:PRO70 4.5 24.8 1.0
NA A:NA207 4.7 28.1 1.0
C A:ASP66 4.7 16.1 1.0
OG1 A:THR69 4.8 15.2 1.0
CG A:ASN65 4.8 20.0 1.0
N A:ASP66 4.9 15.5 1.0
CB A:SER72 4.9 29.6 1.0
O A:HOH243 5.0 20.3 0.5

Chlorine binding site 4 out of 7 in 2a7f

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Chlorine binding site 4 out of 7 in the On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl203

b:17.3
occ:0.60
 O A:HOH355 3.2 37.7 1.0
CE2 A:PHE38 3.6 19.1 1.0
O A:HOH354 3.6 43.2 1.0
CZ3 A:TRP123 4.0 16.7 1.0
CD A:ARG5 4.0 17.4 1.0
NZ A:LYS33 4.1 27.8 1.0
CB A:ARG5 4.1 19.4 1.0
CZ A:PHE38 4.4 18.4 1.0
CG A:ARG5 4.5 17.9 1.0
CD2 A:PHE38 4.6 15.5 1.0
CE A:LYS33 4.6 23.1 1.0
NE A:ARG5 4.6 23.1 1.0
CD A:LYS33 4.6 21.1 1.0
O A:HOH330 4.7 47.8 1.0
CE3 A:TRP123 4.8 18.0 1.0
CH2 A:TRP123 5.0 20.2 1.0

Chlorine binding site 5 out of 7 in 2a7f

Go back to Chlorine Binding Sites List in 2a7f
Chlorine binding site 5 out of 7 in the On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl204

b:16.9
occ:0.57
 O A:HOH334 3.3 27.6 1.0
N A:ILE88 3.3 19.6 1.0
O A:HOH240 3.4 29.0 1.0
CA A:ASP87 3.7 20.0 1.0
CG1 A:ILE88 3.7 18.0 1.0
CE1 A:HIS15 3.8 23.0 1.0
CG A:ASP87 4.0 26.1 1.0
C A:ASP87 4.0 18.0 1.0
OD1 A:ASP87 4.1 21.4 1.0
CB A:ALA11 4.1 16.3 1.0
O A:SER86 4.2 22.4 1.0
CZ A:PHE3 4.3 19.6 1.0
CB A:ILE88 4.3 18.1 1.0
OD2 A:ASP87 4.3 29.2 1.0
CA A:ILE88 4.3 18.4 1.0
CG2 A:ILE88 4.4 17.2 1.0
CB A:ASP87 4.4 22.4 1.0
NE2 A:HIS15 4.5 24.5 1.0
ND1 A:HIS15 4.5 19.2 1.0
CD1 A:ILE88 4.6 19.0 1.0
N A:ASP87 4.7 18.8 1.0
C A:SER86 4.9 21.1 1.0
CE2 A:PHE3 4.9 15.9 1.0

Chlorine binding site 6 out of 7 in 2a7f

Go back to Chlorine Binding Sites List in 2a7f
Chlorine binding site 6 out of 7 in the On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl205

b:13.4
occ:0.37
 O A:HOH265 3.0 26.9 1.0
ND2 A:ASN65 3.3 20.0 1.0
CB A:PRO79 3.7 17.1 1.0
CA A:PRO79 3.7 17.1 1.0
CB A:ASN65 3.8 16.4 1.0
N A:PRO79 4.0 18.2 1.0
CG A:ASN65 4.0 20.0 1.0
CG A:PRO79 4.1 20.7 1.0
O A:ASN65 4.2 14.0 1.0
CD A:PRO79 4.2 18.6 1.0
C A:ILE78 4.6 18.6 1.0
O A:ILE78 4.7 17.4 1.0
C A:ASN65 4.8 14.8 1.0
CA A:ASN65 4.9 15.3 1.0
ND2 A:ASN74 4.9 18.8 1.0

Chlorine binding site 7 out of 7 in 2a7f

Go back to Chlorine Binding Sites List in 2a7f
Chlorine binding site 7 out of 7 in the On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- the Optimal Data Collection Wavelength within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl206

b:15.8
occ:0.25
 O A:HOH341 2.4 62.5 1.0
N A:ARG128 3.2 27.5 1.0
CB A:ARG128 3.7 30.4 1.0
CA A:CYS127 3.8 23.4 1.0
CB A:CYS6 4.0 18.5 1.0
C A:CYS127 4.0 23.6 1.0
CA A:ARG128 4.0 31.1 1.0
O A:GLY126 4.2 23.8 1.0
SG A:CYS6 4.2 20.7 1.0
O A:ARG128 4.4 36.8 1.0
CB A:CYS127 4.5 23.7 1.0
C A:ARG128 4.7 33.9 1.0
CG A:ARG128 4.8 34.9 1.0
N A:CYS127 4.9 22.4 1.0
C A:GLY126 4.9 23.9 1.0

Reference:

C.Mueller-Dieckmann, S.Panjikar, P.A.Tucker, M.S.Weiss. On the Routine Use of Soft X-Rays in Macromolecular Crystallography. Part III. the Optimal Data-Collection Wavelength. Acta Crystallogr.,Sect.D V. 61 1263 2005.
ISSN: ISSN 0907-4449
PubMed: 16131760
DOI: 10.1107/S0907444905021475
Page generated: Thu Jul 10 21:04:50 2025

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