Chlorine in PDB 5cur: G158E/K44E/R57E/Y49E Bacillus Subtilis Lipase A with 20% [Bmim][Cl]

All present enzymatic activity of G158E/K44E/R57E/Y49E Bacillus Subtilis Lipase A with 20% [Bmim][Cl]:
3.1.1.3;

The structure of G158E/K44E/R57E/Y49E Bacillus Subtilis Lipase A with 20% [Bmim][Cl], PDB code: 5cur 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)	42.50 / 1.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	47.721, 56.843, 64.114, 90.00, 90.00, 90.00
R / Rfree (%)	12.1 / 13.8

The binding sites of Chlorine atom in the G158E/K44E/R57E/Y49E Bacillus Subtilis Lipase A with 20% [Bmim][Cl] (pdb code 5cur). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the G158E/K44E/R57E/Y49E Bacillus Subtilis Lipase A with 20% [Bmim][Cl], PDB code: 5cur:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the G158E/K44E/R57E/Y49E 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 G158E/K44E/R57E/Y49E Bacillus Subtilis Lipase A with 20% [Bmim][Cl] within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl206 b:15.6 occ:1.00 H A:HIS156 2.4 11.2 1.0 H A:MET134 2.4 13.8 1.0 H1 A:HOH459 2.8 29.3 1.0 HB2 A:MET134 3.0 20.2 1.0 N A:HIS156 3.2 9.4 1.0 N A:MET134 3.2 11.5 1.0 O A:HOH331 3.2 29.7 1.0 O A:HOH459 3.2 24.4 1.0 HB2 A:HIS156 3.2 11.6 1.0 HG12 A:ILE135 3.3 16.1 1.0 H2 A:HOH459 3.3 29.3 1.0 HA2 A:GLY155 3.3 11.9 1.0 HA A:ASP133 3.4 11.9 1.0 H2 A:HOH331 3.5 35.7 1.0 HG2 A:MET134 3.5 25.4 1.0 HB3 A:HIS156 3.6 11.6 1.0 HA3 A:GLY155 3.7 11.9 1.0 CB A:MET134 3.7 16.8 1.0 CB A:HIS156 3.8 9.7 1.0 H1 A:HOH331 3.8 35.7 1.0 CA A:GLY155 3.8 10.0 1.0 CA A:MET134 3.9 13.5 1.0 CG A:MET134 4.0 21.2 1.0 H A:ILE135 4.0 13.3 1.0 C A:GLY155 4.0 9.0 1.0 O A:ALA132 4.1 12.6 1.0 CA A:HIS156 4.1 9.2 1.0 C A:ASP133 4.2 11.0 1.0 CA A:ASP133 4.2 9.9 1.0 HG3 A:MET134 4.2 25.4 1.0 CG1 A:ILE135 4.2 13.4 1.0 N A:ILE135 4.4 11.1 1.0 OD1 A:ASP133 4.4 9.3 1.0 HG13 A:ILE135 4.4 16.1 1.0 C A:MET134 4.5 13.4 1.0 HB3 A:MET134 4.5 20.2 1.0 HD11 A:ILE135 4.6 18.3 1.0 H A:ILE157 4.6 10.9 1.0 O A:HOH465 4.6 15.6 1.0 HA A:HIS156 4.7 11.0 1.0 HA A:MET134 4.8 16.2 1.0 H1 A:HOH465 4.9 18.7 1.0 H2 A:HOH465 4.9 18.7 1.0 CD1 A:ILE135 4.9 15.3 1.0 C A:ALA132 5.0 11.1 1.0 HD13 A:ILE135 5.0 18.3 1.0 CG A:ASP133 5.0 8.4 1.0 HB A:ILE135 5.0 14.2 1.0

Chlorine binding site 2 out of 2 in the G158E/K44E/R57E/Y49E 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 G158E/K44E/R57E/Y49E Bacillus Subtilis Lipase A with 20% [Bmim][Cl] within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl207 b:18.9 occ:1.00 HD1 A:HIS76 1.9 8.5 1.0 H A:GLY11 2.0 7.9 1.0 H8 A:BM0204 2.0 42.2 1.0 H7 A:BM0204 2.4 42.2 1.0 C3 A:BM0204 2.6 35.2 1.0 HB2 A:HIS10 2.6 7.0 1.0 ND1 A:HIS76 2.8 7.1 1.0 OD1 A:ASN18 2.8 9.2 1.0 N A:GLY11 2.9 6.6 1.0 HA3 A:GLY14 3.0 11.1 1.0 HA A:HIS10 3.1 7.2 1.0 HD11 A:LEU160 3.3 11.3 1.0 HB3 A:HIS76 3.4 7.0 1.0 CB A:HIS10 3.5 5.9 1.0 H5 A:BM0204 3.5 42.8 1.0 C2 A:BM0204 3.6 35.7 1.0 HA3 A:GLY11 3.6 9.6 1.0 CE1 A:HIS76 3.6 7.7 1.0 HE1 A:HIS76 3.6 9.2 1.0 CA A:HIS10 3.6 6.0 1.0 CA A:GLY11 3.7 8.1 1.0 H11 A:BM0204 3.7 43.1 1.0 N A:BM0204 3.7 35.9 1.0 C A:HIS10 3.7 6.3 1.0 HA2 A:GLY14 3.8 11.1 1.0 HD21 A:LEU160 3.8 10.6 1.0 CG A:HIS76 3.8 6.0 1.0 CA A:GLY14 3.9 9.3 1.0 CG A:ASN18 3.9 9.0 1.0 HB3 A:HIS10 3.9 7.0 1.0 H4 A:BM0204 4.0 43.4 1.0 HB3 A:ASN18 4.0 9.6 1.0 C6 A:BM0204 4.1 36.0 1.0 C A:GLY11 4.1 8.2 1.0 CB A:HIS76 4.1 5.8 1.0 HB2 A:ASN18 4.2 9.6 1.0 H A:ALA15 4.2 9.8 1.0 CD1 A:LEU160 4.2 9.5 1.0 C1 A:BM0204 4.2 36.2 1.0 HD1 A:HIS10 4.2 7.8 1.0 O A:GLY11 4.3 7.6 1.0 CB A:ASN18 4.3 8.0 1.0 H3 A:BM0204 4.3 43.4 1.0 HB3 A:SER77 4.4 10.9 1.0 H6 A:BM0204 4.4 42.8 1.0 HD13 A:LEU160 4.4 11.3 1.0 CG A:HIS10 4.5 6.1 1.0 HA2 A:GLY11 4.5 9.6 1.0 HB2 A:HIS76 4.6 7.0 1.0 N A:GLY14 4.6 8.5 1.0 CD2 A:LEU160 4.7 8.9 1.0 H A:GLY14 4.7 10.1 1.0 ND1 A:HIS10 4.7 6.5 1.0 N A:ILE12 4.7 9.6 1.0 HE2 A:PHE19 4.8 8.6 1.0 HD12 A:LEU160 4.8 11.3 1.0 N A:ALA15 4.8 8.2 1.0 NE2 A:HIS76 4.8 7.1 1.0 H A:ILE12 4.9 11.5 1.0 HD22 A:LEU160 4.9 10.6 1.0 C A:GLY14 4.9 9.1 1.0 CG A:LEU160 4.9 8.4 1.0 O A:HIS10 4.9 6.7 1.0 CD2 A:HIS76 4.9 6.8 1.0 O A:ILE12 4.9 10.8 1.0 O A:HIS76 5.0 6.2 1.0 ND2 A:ASN18 5.0 9.8 1.0 HZ A:PHE19 5.0 8.8 1.0 N A:HIS10 5.0 5.5 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