Chlorine in PDB 6coe: Athnl Enantioselectivity Mutant at-A9-H7 Apo Y13C,Y121L,P126F,L128W, C131T,F179L,A209I with Benzaldehyde, Mandelic Acid Nitrile

All present enzymatic activity of Athnl Enantioselectivity Mutant at-A9-H7 Apo Y13C,Y121L,P126F,L128W, C131T,F179L,A209I with Benzaldehyde, Mandelic Acid Nitrile:
4.1.2.10;

The structure of Athnl Enantioselectivity Mutant at-A9-H7 Apo Y13C,Y121L,P126F,L128W, C131T,F179L,A209I with Benzaldehyde, Mandelic Acid Nitrile, PDB code: 6coe was solved by B.J.Jones, R.J.Kazlauskas, R.Desrouleaux, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.84
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.024, 87.231, 123.283, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 19.9

The binding sites of Chlorine atom in the Athnl Enantioselectivity Mutant at-A9-H7 Apo Y13C,Y121L,P126F,L128W, C131T,F179L,A209I with Benzaldehyde, Mandelic Acid Nitrile (pdb code 6coe). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Athnl Enantioselectivity Mutant at-A9-H7 Apo Y13C,Y121L,P126F,L128W, C131T,F179L,A209I with Benzaldehyde, Mandelic Acid Nitrile, PDB code: 6coe:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Athnl Enantioselectivity Mutant at-A9-H7 Apo Y13C,Y121L,P126F,L128W, C131T,F179L,A209I with Benzaldehyde, Mandelic Acid Nitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Athnl Enantioselectivity Mutant at-A9-H7 Apo Y13C,Y121L,P126F,L128W, C131T,F179L,A209I with Benzaldehyde, Mandelic Acid Nitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:23.1 occ:0.50 N9 A:MXN307 0.3 32.5 0.5 C8 A:MXN307 1.1 34.2 0.5 C7 A:MXN307 2.5 36.8 0.5 N9 A:MNN306 2.7 39.7 0.5 C8 A:MNN306 3.0 49.6 0.5 OG A:SER81 3.0 27.8 1.0 C2 A:MNN306 3.2 47.3 0.5 N A:PHE82 3.2 21.6 1.0 N A:ALA13 3.3 19.9 1.0 O10 A:MXN307 3.3 25.7 0.5 CB A:PHE82 3.3 24.5 1.0 C1 A:MXN307 3.3 36.4 0.5 CB A:SER81 3.4 26.7 1.0 CB A:ASN12 3.5 20.2 1.0 CB A:ALA13 3.7 22.5 1.0 C7 A:MNN306 3.8 53.5 0.5 O10 A:MNN306 3.9 54.0 0.5 CA A:PHE82 3.9 23.2 1.0 C1 A:MNN306 4.0 51.7 0.5 C2 A:MXN307 4.0 34.4 0.5 CA A:ASN12 4.0 19.5 1.0 CA A:ALA13 4.0 21.2 1.0 C6 A:MXN307 4.1 38.8 0.5 C A:ASN12 4.1 21.1 1.0 C3 A:MNN306 4.2 47.6 0.5 C A:SER81 4.2 23.8 1.0 O A:ALA13 4.3 19.4 1.0 CD2 A:LEU179 4.4 29.8 1.0 CA A:SER81 4.4 25.8 1.0 CG A:ASN12 4.5 21.9 1.0 ND2 A:ASN12 4.5 20.3 1.0 CG A:PHE82 4.6 26.5 1.0 C A:ALA13 4.6 19.6 1.0 O A:PHE80 4.9 20.2 1.0 CE2 A:PHE107 5.0 30.5 1.0

Chlorine binding site 2 out of 2 in the Athnl Enantioselectivity Mutant at-A9-H7 Apo Y13C,Y121L,P126F,L128W, C131T,F179L,A209I with Benzaldehyde, Mandelic Acid Nitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Athnl Enantioselectivity Mutant at-A9-H7 Apo Y13C,Y121L,P126F,L128W, C131T,F179L,A209I with Benzaldehyde, Mandelic Acid Nitrile within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:20.0 occ:0.50 N9 B:MXN305 0.5 31.3 0.5 C8 B:MXN305 0.9 33.7 0.5 C7 B:MXN305 2.3 40.0 0.5 N9 B:MNN304 2.9 51.7 0.5 C8 B:MNN304 3.0 60.9 0.5 O10 B:MXN305 3.1 28.6 0.5 OG B:SER81 3.1 23.7 1.0 C1 B:MXN305 3.1 41.0 0.5 N B:PHE82 3.2 20.2 1.0 N B:ALA13 3.2 18.3 1.0 CB B:PHE82 3.3 21.8 1.0 O10 B:MNN304 3.4 58.9 0.5 C2 B:MNN304 3.4 41.3 0.5 CB B:SER81 3.5 22.6 1.0 CB B:ASN12 3.5 19.4 1.0 C7 B:MNN304 3.6 54.7 0.5 C6 B:MXN305 3.7 43.1 0.5 CB B:ALA13 3.7 22.2 1.0 CA B:PHE82 3.8 21.0 1.0 CA B:ASN12 4.0 19.6 1.0 C1 B:MNN304 4.0 47.3 0.5 C2 B:MXN305 4.0 40.5 0.5 CA B:ALA13 4.0 20.4 1.0 C B:ASN12 4.1 19.4 1.0 CD2 B:LEU179 4.2 27.9 1.0 C B:SER81 4.3 21.9 1.0 O B:ALA13 4.3 17.1 1.0 C3 B:MNN304 4.5 39.5 0.5 CA B:SER81 4.5 22.7 1.0 ND2 B:ASN12 4.5 19.8 1.0 CG B:ASN12 4.5 18.9 1.0 CG B:PHE82 4.6 23.1 1.0 C B:ALA13 4.6 18.4 1.0 C5 B:MXN305 4.8 43.7 0.5

B.J.Jones, R.Desrouleaux, R.J.Kazlauskas. Athnl Enantioselectivity Mutants To Be Published.