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

Enzymatic activity of 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;

Protein crystallography data

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

Chlorine Binding Sites:

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 5ct6

Go back to Chlorine Binding Sites List in 5ct6
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 5ct6

Go back to Chlorine Binding Sites List in 5ct6
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 5ct6

Go back to Chlorine Binding Sites List in 5ct6
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

Reference:

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
Page generated: Fri Jul 26 06:15:21 2024

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