Chlorine in PDB 5ct6: Wild-Type Bacillus Subtilis Lipase A with 20% [Bmim][Cl]

All present enzymatic activity of Wild-Type Bacillus Subtilis Lipase A with 20% [Bmim][Cl]:
3.1.1.3;

The structure of Wild-Type Bacillus Subtilis Lipase A with 20% [Bmim][Cl], PDB code: 5ct6 was solved by E.M.Nordwald, J.G.Plaks, J.R.Snell, M.C.Sousa, J.L.Kaar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.91 / 1.90
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	74.901, 74.901, 112.351, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 22.9

The binding sites of Chlorine atom in the Wild-Type Bacillus Subtilis Lipase A with 20% [Bmim][Cl] (pdb code 5ct6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Wild-Type Bacillus Subtilis Lipase A with 20% [Bmim][Cl], PDB code: 5ct6:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Wild-Type Bacillus Subtilis Lipase A with 20% [Bmim][Cl]


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Wild-Type Bacillus Subtilis Lipase A with 20% [Bmim][Cl] within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:30.0 occ:1.00 H A:ILE157 2.7 19.0 1.0 H A:GLY158 2.9 19.4 1.0 HA3 A:GLY155 2.9 21.0 1.0 HB A:ILE157 2.9 24.5 1.0 H11 B:BM0203 3.0 33.2 0.7 H13 B:BM0203 3.3 31.5 0.6 H A:HIS156 3.4 19.7 1.0 N A:ILE157 3.4 19.0 1.0 N A:HIS156 3.6 19.7 1.0 N A:GLY158 3.6 19.4 1.0 HG12 A:ILE157 3.6 25.7 1.0 C A:GLY155 3.7 18.9 1.0 CA A:GLY155 3.7 21.0 1.0 CB A:ILE157 3.7 24.5 1.0 C6 B:BM0203 3.8 27.7 0.7 CA A:ILE157 4.0 18.9 1.0 C7 B:BM0203 4.1 26.3 0.6 CG1 A:ILE157 4.2 25.7 1.0 C A:ILE157 4.3 19.4 1.0 HA2 A:GLY155 4.3 21.0 1.0 HA3 A:GLY158 4.3 22.3 1.0 H14 B:BM0203 4.3 31.5 0.6 O A:GLY155 4.4 18.6 1.0 C A:HIS156 4.4 18.5 1.0 N1 B:BM0203 4.4 27.6 0.7 H A:GLY155 4.4 22.4 1.0 O A:HOH364 4.5 21.8 1.0 CA A:HIS156 4.5 20.1 1.0 HG13 A:ILE157 4.5 25.7 1.0 HB3 A:HIS156 4.5 19.8 1.0 CA A:GLY158 4.5 22.3 1.0 H2 A:HOH364 4.6 21.8 1.0 H1 A:HOH364 4.6 21.8 1.0 N A:GLY155 4.6 22.4 1.0 HA2 A:GLY158 4.9 22.3 1.0 H8 B:BM0203 4.9 34.6 0.6 H12 B:BM0203 4.9 31.5 0.6 HA A:ILE157 4.9 18.9 1.0 CG2 A:ILE157 5.0 22.9 1.0

Chlorine binding site 2 out of 3 in the Wild-Type Bacillus Subtilis Lipase A with 20% [Bmim][Cl]


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Wild-Type Bacillus Subtilis Lipase A with 20% [Bmim][Cl] within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:30.0 occ:1.00 H B:ILE157 2.7 23.2 1.0 HB B:ILE157 3.0 29.2 1.0 HA3 B:GLY155 3.1 24.9 1.0 H B:GLY158 3.3 24.4 1.0 H B:HIS156 3.4 22.2 1.0 N B:ILE157 3.5 23.2 1.0 HG12 B:ILE157 3.6 25.7 1.0 N B:HIS156 3.7 22.2 1.0 CB B:ILE157 3.8 29.2 1.0 C B:GLY155 3.9 19.6 1.0 CA B:GLY155 3.9 24.9 1.0 N B:GLY158 4.0 24.4 1.0 H2 B:HOH359 4.0 28.3 1.0 CA B:ILE157 4.1 24.4 1.0 CG1 B:ILE157 4.2 25.7 1.0 H1 B:HOH359 4.2 28.3 1.0 O B:HOH359 4.4 28.3 1.0 HB3 B:HIS156 4.4 22.4 1.0 HA2 B:GLY155 4.4 24.9 1.0 C B:HIS156 4.4 26.7 1.0 HG13 B:ILE157 4.5 25.7 1.0 C B:ILE157 4.5 25.7 1.0 CA B:HIS156 4.5 21.3 1.0 O B:GLY155 4.6 20.4 1.0 HA3 B:GLY158 4.7 22.8 1.0 H B:GLY155 4.8 23.1 1.0 N B:GLY155 4.9 23.1 1.0 CA B:GLY158 4.9 22.8 1.0 HA B:ILE157 5.0 24.4 1.0 CB B:HIS156 5.0 22.4 1.0

Chlorine binding site 3 out of 3 in the Wild-Type Bacillus Subtilis Lipase A with 20% [Bmim][Cl]


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Wild-Type Bacillus Subtilis Lipase A with 20% [Bmim][Cl] within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:30.0 occ:0.81 H B:ASN48 2.2 19.8 1.0 H2 B:HOH380 2.3 20.1 1.0 H1 B:HOH380 2.5 20.1 1.0 HA B:THR47 2.7 17.1 1.0 O B:HOH380 2.9 20.1 1.0 N B:ASN48 3.0 19.8 1.0 HB2 B:ASN48 3.3 21.6 1.0 H1 B:HOH407 3.5 37.5 1.0 O B:HOH407 3.5 37.5 1.0 CA B:THR47 3.6 17.1 1.0 HE2 B:MET78 3.6 20.1 1.0 HB B:THR47 3.6 24.4 1.0 H2 B:HOH407 3.8 37.5 1.0 C B:THR47 3.8 19.6 1.0 H2 B:HOH372 3.8 41.6 1.0 HE1 B:MET78 3.9 20.1 1.0 HD21 B:ASN48 3.9 22.4 1.0 CB B:ASN48 3.9 21.6 1.0 CA B:ASN48 4.1 21.4 1.0 CE B:MET78 4.1 20.1 1.0 ND2 B:ASN48 4.1 22.4 1.0 CG B:ASN48 4.1 22.2 1.0 CB B:THR47 4.1 24.4 1.0 O A:HOH425 4.2 43.6 1.0 HE3 B:MET78 4.2 20.1 1.0 H B:TYR49 4.3 22.1 1.0 H2 A:HOH425 4.4 43.6 1.0 HG22 B:THR47 4.5 20.8 1.0 HD22 B:ASN48 4.5 22.4 1.0 O B:HOH372 4.5 41.6 1.0 O B:GLY46 4.6 17.5 1.0 H2 A:HOH424 4.6 33.3 1.0 HA B:ASN48 4.7 21.4 1.0 N B:THR47 4.7 15.6 1.0 H1 A:HOH425 4.7 43.6 1.0 OD1 B:ASN48 4.8 18.9 1.0 HB3 B:ASN48 4.8 21.6 1.0 H2 B:HOH397 4.8 39.9 1.0 H A:BM0204 4.9 29.4 0.6 CG2 B:THR47 4.9 20.8 1.0 N B:TYR49 4.9 22.1 1.0

E.M.Nordwald, J.G.Plaks, J.R.Snell, M.C.Sousa, J.L.Kaar. Crystallographic Investigation of Imidazolium Ionic Liquid Effects on Enzyme Structure. Chembiochem V. 16 2456 2015.
ISSN: ESSN 1439-7633
PubMed: 26388426
DOI: 10.1002/CBIC.201500398