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Chlorine in PDB 6j1t: Crystal Structure of Candida Antarctica Lipase B Mutant Sr with Product Analogue

Enzymatic activity of Crystal Structure of Candida Antarctica Lipase B Mutant Sr with Product Analogue

All present enzymatic activity of Crystal Structure of Candida Antarctica Lipase B Mutant Sr with Product Analogue:
3.1.1.3;

Protein crystallography data

The structure of Crystal Structure of Candida Antarctica Lipase B Mutant Sr with Product Analogue, PDB code: 6j1t was solved by Y.X.Cen, J.H.Zhou, Q.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.05 / 1.78
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46.642, 80.381, 73.299, 90.00, 98.23, 90.00
R / Rfree (%) 17.3 / 20.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Candida Antarctica Lipase B Mutant Sr with Product Analogue (pdb code 6j1t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Candida Antarctica Lipase B Mutant Sr with Product Analogue, PDB code: 6j1t:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6j1t

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Chlorine binding site 1 out of 6 in the Crystal Structure of Candida Antarctica Lipase B Mutant Sr with Product Analogue


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Candida Antarctica Lipase B Mutant Sr with Product Analogue within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:55.9
occ:1.00
 OH B:TYR91 2.9 24.8 1.0
O A:HOH556 3.0 27.2 1.0
ND2 A:ASN206 3.3 26.4 1.0
CE2 B:TYR91 3.6 22.9 1.0
CZ B:TYR91 3.7 24.1 1.0
CB A:ASN206 3.9 24.0 1.0
CG A:ASN206 4.1 26.1 1.0
CA A:ASN206 4.2 23.6 1.0
O A:ASN206 4.4 23.8 1.0
C A:ASN206 4.8 23.4 1.0
CB B:ASN96 4.9 22.6 1.0
CD2 B:TYR91 4.9 22.8 1.0

Chlorine binding site 2 out of 6 in 6j1t

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Chlorine binding site 2 out of 6 in the Crystal Structure of Candida Antarctica Lipase B Mutant Sr with Product Analogue


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Candida Antarctica Lipase B Mutant Sr with Product Analogue within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:74.1
occ:1.00
 O A:ARG168 3.8 21.1 1.0
O A:ASN169 3.9 24.1 1.0
O A:HOH512 3.9 32.5 1.0
C A:ASN169 4.3 22.7 1.0
N A:GLY171 4.4 22.4 1.0
CA A:GLY171 4.4 21.1 1.0
CA A:ASN169 4.5 23.2 1.0
O A:HOH550 4.6 36.0 1.0
O A:HOH587 4.6 25.9 1.0
O A:HOH560 4.7 33.8 1.0
C A:ARG168 4.9 22.1 1.0

Chlorine binding site 3 out of 6 in 6j1t

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Chlorine binding site 3 out of 6 in the Crystal Structure of Candida Antarctica Lipase B Mutant Sr with Product Analogue


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Candida Antarctica Lipase B Mutant Sr with Product Analogue within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl410

b:57.9
occ:1.00
 O B:HOH596 3.0 34.4 1.0
N B:ASN206 3.0 27.8 1.0
OH B:TYR203 3.1 28.4 1.0
CA B:PHE205 3.7 26.7 1.0
CA B:ASN206 3.8 29.0 1.0
C B:PHE205 3.9 27.0 1.0
CZ B:TYR203 3.9 26.8 1.0
CE1 B:TYR203 4.0 25.9 1.0
CD2 B:PHE205 4.1 29.4 1.0
CB B:PHE205 4.3 27.3 1.0
O B:HOH642 4.4 36.0 1.0
ND2 B:ASN206 4.6 39.6 1.0
O B:LEU204 4.6 23.8 1.0
CG B:PHE205 4.7 28.4 1.0
C B:ASN206 4.8 25.9 1.0
ND2 B:ASN209 4.8 23.3 1.0
N B:PHE205 4.9 24.5 1.0
N B:GLY207 4.9 23.7 1.0
CG B:ASN206 4.9 38.0 1.0
CB B:ASN206 5.0 32.8 1.0

Chlorine binding site 4 out of 6 in 6j1t

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Chlorine binding site 4 out of 6 in the Crystal Structure of Candida Antarctica Lipase B Mutant Sr with Product Analogue


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Candida Antarctica Lipase B Mutant Sr with Product Analogue within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl411

b:68.9
occ:1.00
 N B:GLY24 3.3 28.1 1.0
CA B:GLY24 4.0 29.0 1.0
CA B:GLN23 4.2 26.9 1.0
C B:GLN23 4.2 27.9 1.0
O B:CYS22 4.3 25.5 1.0
CG B:GLN23 4.6 30.4 1.0
CB B:GLN23 5.0 28.4 1.0

Chlorine binding site 5 out of 6 in 6j1t

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Chlorine binding site 5 out of 6 in the Crystal Structure of Candida Antarctica Lipase B Mutant Sr with Product Analogue


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Candida Antarctica Lipase B Mutant Sr with Product Analogue within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl412

b:72.2
occ:1.00
 O B:ILE255 4.0 33.8 1.0
CA B:THR256 4.1 34.9 1.0
O B:THR256 4.6 32.6 1.0
C B:ILE255 4.7 33.7 1.0
C B:THR256 4.7 32.3 1.0
N B:THR256 4.8 33.8 1.0
CB B:THR256 4.8 36.5 1.0
CG2 B:THR256 4.9 38.0 1.0

Chlorine binding site 6 out of 6 in 6j1t

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Chlorine binding site 6 out of 6 in the Crystal Structure of Candida Antarctica Lipase B Mutant Sr with Product Analogue


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Candida Antarctica Lipase B Mutant Sr with Product Analogue within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl413

b:70.2
occ:1.00
 OE1 B:GLN157 3.9 25.1 1.0
CD B:GLN157 4.1 22.8 1.0
NE2 B:GLN157 4.1 20.9 1.0
OG1 B:THR40 4.2 22.3 1.0
CB B:GLN157 4.5 21.3 1.0
CB B:THR40 4.6 20.1 1.0
CG2 B:THR40 4.6 20.4 1.0
CG2 B:VAL154 4.6 25.6 1.0
O B:HOH501 4.7 39.7 1.0
CG2 B:ILE189 4.8 26.9 1.0
CA B:VAL154 4.9 22.9 1.0
CG B:GLN157 4.9 22.8 1.0

Reference:

J.Xu, Y.Cen, W.Singh, J.Fan, L.Wu, X.Lin, J.Zhou, M.Huang, M.T.Reetz, Q.Wu. Stereodivergent Protein Engineering of A Lipase to Access All Possible Stereoisomers of Chiral Esters with Two Stereocenters. J.Am.Chem.Soc. V. 141 7934 2019.
ISSN: ESSN 1520-5126
PubMed: 31023008
DOI: 10.1021/JACS.9B02709
Page generated: Sun Jul 28 02:01:55 2024

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