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Chlorine in PDB 6j1p: Crystal Structure of Candida Antarctica Lipase B Mutant - Sr

Enzymatic activity of Crystal Structure of Candida Antarctica Lipase B Mutant - Sr

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

Protein crystallography data

The structure of Crystal Structure of Candida Antarctica Lipase B Mutant - Sr, PDB code: 6j1p 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) 36.82 / 1.76
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46.403, 80.013, 72.968, 90.00, 97.96, 90.00
R / Rfree (%) 18 / 20.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Candida Antarctica Lipase B Mutant - Sr (pdb code 6j1p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Candida Antarctica Lipase B Mutant - Sr, PDB code: 6j1p:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 6j1p

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Chlorine binding site 1 out of 8 in the Crystal Structure of Candida Antarctica Lipase B Mutant - Sr


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl414

b:51.1
occ:1.00
 O A:HOH640 2.6 35.4 1.0
OG A:SER67 3.0 14.1 1.0
O A:HOH560 3.4 29.6 1.0
CB A:SER67 3.5 14.0 1.0
CD A:PRO45 3.6 12.5 1.0
CG A:PRO45 3.8 19.7 1.0
NE1 A:TRP65 4.0 17.7 1.0
O A:HOH502 4.4 44.9 1.0
CB A:THR43 4.4 18.8 1.0
CD1 A:TRP65 4.5 11.4 1.0
O A:HOH634 4.5 44.0 1.0
O A:HOH512 4.7 38.4 1.0
O A:HOH525 4.8 23.8 1.0
OG1 A:THR43 4.8 18.3 1.0
CG2 A:THR43 4.9 20.0 1.0
CA A:SER67 5.0 13.1 1.0

Chlorine binding site 2 out of 8 in 6j1p

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Chlorine binding site 2 out of 8 in the Crystal Structure of Candida Antarctica Lipase B Mutant - Sr


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl415

b:49.9
occ:1.00
 O A:ARG309 3.3 23.3 1.0
N A:GLU294 3.4 18.1 1.0
CA A:THR310 3.8 21.4 1.0
C A:ARG309 3.9 24.9 1.0
CB A:CYS293 3.9 24.3 1.0
CA A:CYS293 3.9 21.7 1.0
CG A:ARG309 3.9 40.9 1.0
C A:THR310 4.0 23.9 1.0
N A:THR310 4.2 22.7 1.0
C A:CYS293 4.2 19.9 1.0
O A:THR310 4.2 22.3 1.0
CB A:GLU294 4.2 16.6 1.0
CA A:GLU294 4.4 17.6 1.0
N A:CYS311 4.6 24.2 1.0
O A:GLU294 4.7 19.5 1.0
CB A:ARG309 4.8 35.1 1.0
CD A:ARG309 4.9 46.5 1.0
CA A:ARG309 5.0 28.6 1.0

Chlorine binding site 3 out of 8 in 6j1p

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Chlorine binding site 3 out of 8 in the Crystal Structure of Candida Antarctica Lipase B Mutant - Sr


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl416

b:69.8
occ:1.00
 O A:HOH533 3.1 44.7 1.0
O A:HOH603 3.4 34.9 1.0
NH2 A:ARG238 3.5 28.8 1.0
O A:HOH548 3.9 26.6 1.0
NH1 A:ARG238 3.9 28.8 1.0
CZ A:ARG238 4.1 28.3 1.0
NE2 A:GLN231 4.4 25.1 1.0
CG2 A:VAL235 4.6 21.1 1.0
OD2 A:ASP257 4.8 28.9 1.0

Chlorine binding site 4 out of 8 in 6j1p

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Chlorine binding site 4 out of 8 in the Crystal Structure of Candida Antarctica Lipase B Mutant - Sr


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl417

b:66.2
occ:1.00
 N A:LYS13 3.2 20.9 1.0
O1 A:EDO409 3.2 56.3 1.0
C1 A:EDO409 3.4 55.7 1.0
CA A:PRO12 3.6 22.3 1.0
O A:HOH562 3.7 42.8 1.0
C A:PRO12 3.9 21.7 1.0
CB A:PRO12 4.0 26.3 1.0
CB A:LYS13 4.1 28.6 1.0
CA A:LYS13 4.2 23.3 1.0
C2 A:EDO409 4.2 56.8 1.0
O A:GLN11 4.7 23.1 1.0
N A:PRO12 4.9 22.3 1.0

Chlorine binding site 5 out of 8 in 6j1p

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Chlorine binding site 5 out of 8 in the Crystal Structure of Candida Antarctica Lipase B Mutant - Sr


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl418

b:54.6
occ:1.00
 OE1 A:GLN157 4.1 16.6 1.0
NE2 A:GLN157 4.1 13.6 1.0
CD A:GLN157 4.1 14.0 1.0
OG1 A:THR40 4.2 16.1 1.0
CB A:GLN157 4.5 14.9 1.0
CB A:THR40 4.5 12.4 1.0
CG2 A:THR40 4.5 13.3 1.0
CG2 A:ILE189 4.6 18.0 1.0
CG2 A:VAL154 4.7 21.3 1.0
O A:HOH584 4.7 39.8 1.0
CG2 A:THR138 4.9 18.4 1.0
CG A:GLN157 4.9 15.4 1.0
O A:HOH656 5.0 43.5 1.0
CA A:VAL154 5.0 16.2 1.0

Chlorine binding site 6 out of 8 in 6j1p

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Chlorine binding site 6 out of 8 in the Crystal Structure of Candida Antarctica Lipase B Mutant - Sr


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl419

b:65.8
occ:1.00
 N A:GLY24 3.2 21.0 1.0
CA A:GLY24 3.9 24.8 1.0
C A:GLN23 4.2 20.1 1.0
CA A:GLN23 4.2 16.7 1.0
O A:CYS22 4.4 18.8 1.0
CG A:GLN23 4.7 25.9 1.0

Chlorine binding site 7 out of 8 in 6j1p

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Chlorine binding site 7 out of 8 in the Crystal Structure of Candida Antarctica Lipase B Mutant - Sr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Candida Antarctica Lipase B Mutant - Sr within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl415

b:47.3
occ:1.00
 O B:HOH607 2.8 33.6 1.0
OH B:TYR203 3.3 26.8 1.0
N B:ASN206 3.4 16.7 1.0
CA B:PHE205 4.0 15.7 1.0
CD2 B:PHE205 4.1 21.8 1.0
CE1 B:TYR203 4.2 23.4 1.0
CZ B:TYR203 4.2 25.9 1.0
CA B:ASN206 4.3 16.4 1.0
C B:PHE205 4.3 15.2 1.0
CB B:PHE205 4.5 16.8 1.0
O B:HOH605 4.7 32.6 1.0
CG B:PHE205 4.8 19.5 1.0
ND2 B:ASN206 4.9 21.2 1.0
O B:LEU204 5.0 16.6 1.0

Chlorine binding site 8 out of 8 in 6j1p

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Chlorine binding site 8 out of 8 in the Crystal Structure of Candida Antarctica Lipase B Mutant - Sr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Candida Antarctica Lipase B Mutant - Sr within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl416

b:61.9
occ:1.00
 O B:ASN169 3.8 17.0 1.0
O B:ARG168 4.3 13.7 1.0
O B:HOH587 4.4 33.2 1.0
O B:HOH515 4.4 30.1 1.0
C B:ASN169 4.4 16.6 1.0
N B:GLY171 4.5 16.9 1.0
CA B:GLY171 4.5 15.9 1.0
CA B:ASN169 4.8 16.7 1.0
O B:HOH537 4.9 29.9 1.0
O B:HOH528 5.0 16.8 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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