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Chlorine in PDB 2a7d: 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: 2a7d 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 / 1.66
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 77.050, 77.050, 37.210, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 20.2

Other elements in 2a7d:

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:

Xenon (Xe) 2 atoms
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 2a7d). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 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: 2a7d:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 2a7d

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Chlorine binding site 1 out of 8 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:17.4
occ:0.68
OH A:TYR23 3.0 16.3 1.0
O A:HOH371 3.0 48.1 1.0
O A:HOH317 3.3 21.1 1.0
CZ A:TYR23 3.6 16.1 1.0
CE2 A:TYR23 3.7 16.2 1.0
CA A:GLY104 4.2 17.3 1.0
O A:ARG21 4.5 19.1 1.0
CE1 A:TYR23 4.8 14.4 1.0
N A:GLY104 4.8 17.2 1.0
CD2 A:TYR23 5.0 13.8 1.0

Chlorine binding site 2 out of 8 in 2a7d

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Chlorine binding site 2 out of 8 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:17.1
occ:0.58
OG A:SER24 3.0 22.1 1.0
N A:GLY26 3.1 16.8 1.0
CA A:GLY26 3.4 15.7 1.0
CB A:SER24 3.5 18.9 1.0
CA A:GLN121 3.6 24.4 1.0
CD1 A:ILE124 3.7 34.6 1.0
N A:GLN121 3.9 24.2 1.0
CB A:GLN121 4.1 26.2 1.0
N A:LEU25 4.2 17.1 1.0
CG1 A:ILE124 4.2 26.9 1.0
CG2 A:VAL120 4.2 23.9 1.0
C A:SER24 4.2 17.5 1.0
C A:LEU25 4.2 16.2 1.0
C A:VAL120 4.2 22.8 1.0
CG A:GLN121 4.3 33.2 1.0
O A:VAL120 4.3 23.2 1.0
CA A:SER24 4.5 17.3 1.0
C A:GLY26 4.5 15.5 1.0
N A:ASN27 4.6 15.7 1.0
O A:SER24 4.6 17.6 1.0
CA A:LEU25 4.6 16.5 1.0
C A:GLN121 4.9 22.7 1.0
CB A:LEU25 5.0 18.0 1.0

Chlorine binding site 3 out of 8 in 2a7d

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Chlorine binding site 3 out of 8 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:16.3
occ:0.52
O A:HOH361 3.0 39.1 1.0
O A:HOH304 3.0 17.1 1.0
N A:THR69 3.1 20.7 1.0
O A:THR69 3.3 20.7 1.0
O A:HOH389 3.3 32.3 1.0
N A:ARG68 3.5 21.0 1.0
C A:THR69 3.6 22.1 1.0
C A:GLY67 3.6 22.1 1.0
OD1 A:ASN65 3.6 19.7 1.0
CA A:GLY67 3.7 19.3 1.0
N A:GLY67 3.7 18.3 1.0
CA A:THR69 3.8 22.3 1.0
O A:HOH326 4.0 20.6 1.0
C A:ARG68 4.1 22.4 1.0
CB A:SER72 4.1 27.2 1.0
CB A:THR69 4.2 21.9 1.0
CA A:ARG68 4.2 22.2 1.0
OD1 A:ASP66 4.2 16.1 1.0
O A:GLY67 4.2 24.3 1.0
N A:PRO70 4.3 25.3 1.0
OG A:SER72 4.6 40.3 1.0
NA A:NA208 4.7 18.8 1.0
OG1 A:THR69 4.7 19.5 1.0
C A:ASP66 4.7 17.2 1.0
CG A:ASN65 4.8 20.1 1.0
N A:ASP66 4.8 15.7 1.0
CA A:PRO70 4.9 27.8 1.0
O A:HOH330 4.9 20.8 0.5

Chlorine binding site 4 out of 8 in 2a7d

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Chlorine binding site 4 out of 8 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:

Chlorine binding site 5 out of 8 in 2a7d

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Chlorine binding site 5 out of 8 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:22.3
occ:0.37
O A:HOH384 3.2 37.0 1.0
CE2 A:PHE38 3.6 20.4 1.0
NZ A:LYS33 3.8 32.2 1.0
CZ3 A:TRP123 4.0 24.1 1.0
CD A:ARG5 4.1 28.6 1.0
CE A:LYS33 4.2 28.1 1.0
CB A:ARG5 4.2 22.4 1.0
CD A:LYS33 4.3 21.7 1.0
CZ A:PHE38 4.4 17.4 1.0
NE A:ARG5 4.5 30.7 1.0
CD2 A:PHE38 4.6 20.3 1.0
CG A:ARG5 4.6 23.7 1.0
CE3 A:TRP123 4.8 22.2 1.0
CH2 A:TRP123 4.9 26.5 1.0

Chlorine binding site 6 out of 8 in 2a7d

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Chlorine binding site 6 out of 8 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:14.0
occ:0.34
ND2 A:ASN65 2.9 27.8 1.0
CA A:GLY67 3.4 19.3 1.0
N A:GLY67 3.8 18.3 1.0
CG A:ASN65 3.9 20.1 1.0
OD1 A:ASN65 4.1 19.7 1.0
C A:ASP66 4.5 17.2 1.0
O A:HOH382 4.7 40.3 1.0
C A:GLY67 4.8 22.1 1.0
O A:ASP66 4.8 18.9 1.0

Chlorine binding site 7 out of 8 in 2a7d

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Chlorine binding site 7 out of 8 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:19.3
occ:0.31
N A:ASN74 3.0 20.7 1.0
NE A:ARG73 3.4 58.0 1.0
CB A:ARG73 3.5 25.3 1.0
C A:ASN74 3.6 18.4 1.0
O A:ASN74 3.7 20.3 1.0
CA A:ARG73 3.8 24.1 1.0
CA A:ASN74 3.8 19.4 1.0
CD2 A:LEU75 3.9 28.6 1.0
C A:ARG73 3.9 22.3 1.0
N A:LEU75 4.0 20.0 1.0
NH2 A:ARG73 4.1 65.5 1.0
CZ A:ARG73 4.1 65.1 1.0
CD A:ARG73 4.1 47.3 1.0
CB A:ASN74 4.3 18.5 1.0
CA A:LEU75 4.4 21.6 1.0
CG A:ARG73 4.4 30.8 1.0
CG A:LEU75 4.5 23.2 1.0

Chlorine binding site 8 out of 8 in 2a7d

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Chlorine binding site 8 out of 8 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 8 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:Cl207

b:18.2
occ:0.28
O A:HOH322 1.8 27.1 1.0
NE1 A:TRP108 3.5 16.9 1.0
CE2 A:TRP108 3.7 15.2 1.0
CD1 A:TRP108 3.8 14.5 1.0
O A:ALA107 3.9 20.1 1.0
O A:GLN57 4.0 16.9 1.0
O A:HOH338 4.0 34.5 1.0
CD1 A:ILE98 4.1 17.1 1.0
CD2 A:TRP108 4.2 15.5 1.0
CG A:TRP108 4.2 16.2 1.0
CZ2 A:TRP108 4.3 16.6 1.0
C A:ALA107 4.3 19.1 1.0
CA A:ILE58 4.4 15.0 1.0
CG2 A:ILE98 4.4 18.1 1.0
CB A:ALA107 4.5 17.9 1.0
O A:HOH350 4.5 31.5 1.0
O A:LEU56 4.6 16.1 1.0
N A:ASN59 4.6 16.1 1.0
N A:TRP108 4.7 17.2 1.0
C A:GLN57 4.7 14.7 1.0
CA A:TRP108 4.7 16.1 1.0
CG1 A:ILE58 4.7 18.7 1.0
NE1 A:TRP63 4.8 19.5 1.0
N A:ILE58 4.9 14.4 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: Sat Dec 12 08:58:20 2020

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