Chlorine in PDB 3gum: T4 Lysozyme M102E/L99A Mutant with Buried Charge in Apolar Cavity--P- Xylene Binding

All present enzymatic activity of T4 Lysozyme M102E/L99A Mutant with Buried Charge in Apolar Cavity--P- Xylene Binding:
3.2.1.17;

The structure of T4 Lysozyme M102E/L99A Mutant with Buried Charge in Apolar Cavity--P- Xylene Binding, PDB code: 3gum was solved by L.Liu, B.W.Matthews, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.42 / 2.24
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	49.709, 49.709, 129.710, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 26.4

The structure of T4 Lysozyme M102E/L99A Mutant with Buried Charge in Apolar Cavity--P- Xylene Binding also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the T4 Lysozyme M102E/L99A Mutant with Buried Charge in Apolar Cavity--P- Xylene Binding (pdb code 3gum). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the T4 Lysozyme M102E/L99A Mutant with Buried Charge in Apolar Cavity--P- Xylene Binding, PDB code: 3gum:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the T4 Lysozyme M102E/L99A Mutant with Buried Charge in Apolar Cavity--P- Xylene Binding


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of T4 Lysozyme M102E/L99A Mutant with Buried Charge in Apolar Cavity--P- Xylene Binding within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl165 b:67.6 occ:1.00 CA A:CYS142 3.6 56.3 1.0 N A:ASP144 3.6 58.0 1.0 C A:CYS142 3.6 56.4 1.0 CD A:PRO143 3.6 56.5 1.0 N A:PRO143 3.8 56.3 1.0 N A:ARG145 3.8 58.3 1.0 CB A:ASP144 3.9 59.2 1.0 O A:CYS142 4.0 56.2 1.0 CB A:CYS142 4.1 56.3 1.0 CA A:ASP144 4.2 58.9 1.0 CB A:ARG145 4.2 58.1 1.0 NH1 A:ARG145 4.2 69.0 1.0 CB A:CYS21 4.4 52.1 1.0 CD A:ARG145 4.5 63.8 1.0 O A:GLN141 4.5 56.8 1.0 C A:ASP144 4.5 58.6 1.0 SG A:CYS21 4.5 54.3 1.0 C A:PRO143 4.6 57.2 1.0 OD2 A:ASP144 4.6 63.0 1.0 CA A:ARG145 4.7 57.2 1.0 CA A:PRO143 4.8 56.7 1.0 N A:CYS142 4.8 56.6 1.0 CG A:ASP144 4.8 61.3 1.0 CG A:ARG145 5.0 60.5 1.0 CG A:PRO143 5.0 56.4 1.0

Chlorine binding site 2 out of 3 in the T4 Lysozyme M102E/L99A Mutant with Buried Charge in Apolar Cavity--P- Xylene Binding


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of T4 Lysozyme M102E/L99A Mutant with Buried Charge in Apolar Cavity--P- Xylene Binding within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl166 b:77.9 occ:1.00 NH1 B:ARG8 3.8 40.5 1.0 NH2 B:ARG8 3.9 41.3 1.0 CB B:PHE4 4.0 27.1 1.0 CG B:PHE4 4.2 27.9 1.0 CD2 B:PHE4 4.3 27.4 1.0 CZ B:ARG8 4.3 40.6 1.0 CD2 A:PHE4 4.5 27.4 1.0 CB A:PHE4 4.7 27.1 1.0 OD1 B:ASN2 4.7 26.6 1.0 CG A:PHE4 4.8 27.6 1.0 NH1 A:ARG8 4.9 41.0 1.0 ND2 A:ASN2 5.0 24.8 1.0 NH2 A:ARG8 5.0 40.6 1.0

Chlorine binding site 3 out of 3 in the T4 Lysozyme M102E/L99A Mutant with Buried Charge in Apolar Cavity--P- Xylene Binding


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of T4 Lysozyme M102E/L99A Mutant with Buried Charge in Apolar Cavity--P- Xylene Binding within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl167 b:67.8 occ:1.00 N B:ARG145 3.2 58.4 1.0 N B:ASP144 3.2 58.2 1.0 C B:CYS142 3.3 56.6 1.0 CA B:CYS142 3.5 56.5 1.0 CB B:ASP144 3.6 59.2 1.0 N B:PRO143 3.6 56.7 1.0 O B:CYS142 3.6 56.6 1.0 CB B:ARG145 3.7 58.2 1.0 CD B:PRO143 3.7 56.7 1.0 CA B:ASP144 3.7 59.0 1.0 C B:ASP144 3.9 58.6 1.0 CB B:CYS21 4.0 51.8 1.0 CB B:CYS142 4.0 56.2 1.0 CA B:ARG145 4.1 57.4 1.0 CD B:ARG145 4.1 63.6 1.0 NH1 B:ARG145 4.3 68.9 1.0 C B:PRO143 4.3 57.4 1.0 SG B:CYS21 4.4 54.4 1.0 CG B:ARG145 4.5 60.5 1.0 CA B:PRO143 4.5 56.9 1.0 CG B:ASP144 4.6 61.3 1.0 OD2 B:ASP144 4.7 63.0 1.0 N B:CYS142 4.8 56.9 1.0 O B:GLN141 4.8 56.8 1.0

L.Liu, W.A.Baase, M.M.Michael, B.W.Matthews. Use of Stabilizing Mutations to Engineer A Charged Group Within A Ligand-Binding Hydrophobic Cavity in T4 Lysozyme. Biochemistry V. 48 8842 2009.
ISSN: ISSN 0006-2960
PubMed: 19663503
DOI: 10.1021/BI900685J