Chlorine in PDB 4jj4: Crystal Structure of A Catalytic Mutant of AXE2 (AXE2-D191A), An Acetylxylan Esterase From Geobacillus Stearothermophilus

The structure of Crystal Structure of A Catalytic Mutant of AXE2 (AXE2-D191A), An Acetylxylan Esterase From Geobacillus Stearothermophilus, PDB code: 4jj4 was solved by S.Lansky, O.Alalouf, V.Solomon, A.Alhassid, H.Belrahli, L.Govada, N.E.Chayan, Y.Shoham, G.Shoham, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.07 / 2.13
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	109.961, 109.961, 212.495, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 21.6

The binding sites of Chlorine atom in the Crystal Structure of A Catalytic Mutant of AXE2 (AXE2-D191A), An Acetylxylan Esterase From Geobacillus Stearothermophilus (pdb code 4jj4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of A Catalytic Mutant of AXE2 (AXE2-D191A), An Acetylxylan Esterase From Geobacillus Stearothermophilus, PDB code: 4jj4:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of A Catalytic Mutant of AXE2 (AXE2-D191A), An Acetylxylan Esterase From Geobacillus Stearothermophilus


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 A Catalytic Mutant of AXE2 (AXE2-D191A), An Acetylxylan Esterase From Geobacillus Stearothermophilus within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:53.2 occ:1.00 OG A:SER15 3.0 41.5 1.0 ND2 A:ASN92 3.1 38.1 1.0 N A:GLY63 3.3 34.9 1.0 CB A:SER15 3.3 34.8 1.0 OD1 A:ASN92 3.4 30.6 1.0 N A:SER15 3.4 35.8 1.0 CG A:ASN92 3.6 35.4 1.0 CA A:GLY63 3.9 34.4 1.0 O A:HOH529 3.9 56.6 1.0 CB A:ASP14 3.9 35.0 1.0 OG A:SER62 4.0 45.0 0.7 CA A:SER15 4.0 33.6 1.0 CG A:ASP14 4.3 35.1 1.0 C A:SER62 4.3 35.1 1.0 CA A:SER62 4.4 36.8 0.7 CA A:SER62 4.4 33.2 0.3 C A:ASP14 4.5 33.9 1.0 OD1 A:ASP14 4.6 31.1 1.0 C A:GLY63 4.6 35.2 1.0 CA A:ASP14 4.7 37.2 1.0 OD2 A:ASP14 4.7 30.8 1.0 NE2 A:HIS194 4.9 46.4 1.0 CB A:SER62 4.9 35.0 0.7 N A:ASN64 4.9 36.0 1.0 CB A:SER62 5.0 30.2 0.3 C A:SER15 5.0 35.1 1.0 N A:ILE16 5.0 31.4 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of A Catalytic Mutant of AXE2 (AXE2-D191A), An Acetylxylan Esterase From Geobacillus Stearothermophilus


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 A Catalytic Mutant of AXE2 (AXE2-D191A), An Acetylxylan Esterase From Geobacillus Stearothermophilus within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:46.8 occ:1.00 NE B:ARG192 3.3 40.0 1.0 O B:HOH476 3.5 45.0 1.0 CA B:ALA191 3.6 41.2 1.0 CG B:ARG192 3.8 38.1 1.0 C B:ALA191 3.8 38.0 1.0 O B:HOH544 3.9 49.2 1.0 O B:HOH430 4.0 44.0 1.0 CD B:ARG192 4.0 35.5 1.0 NH2 B:ARG192 4.1 39.1 1.0 CZ B:ARG192 4.1 38.9 1.0 N B:ARG192 4.1 35.1 1.0 O B:ALA191 4.2 36.8 1.0 CB B:ARG192 4.4 38.1 1.0 CB B:ALA191 4.5 43.8 1.0 N B:ALA191 4.6 39.3 1.0 O B:HOH432 4.6 41.3 1.0 O B:HOH427 4.9 41.2 1.0 CA B:ARG192 4.9 36.9 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of A Catalytic Mutant of AXE2 (AXE2-D191A), An Acetylxylan Esterase From Geobacillus Stearothermophilus


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 A Catalytic Mutant of AXE2 (AXE2-D191A), An Acetylxylan Esterase From Geobacillus Stearothermophilus within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:55.3 occ:1.00 O B:HOH542 2.0 59.8 1.0 O B:HOH543 2.5 65.8 1.0 OG B:SER15 2.9 42.7 1.0 ND2 B:ASN92 3.0 37.0 1.0 N B:GLY63 3.2 36.7 1.0 N B:SER15 3.2 33.5 1.0 CB B:SER15 3.3 36.1 1.0 OD1 B:ASN92 3.7 35.7 1.0 CG B:ASN92 3.7 37.6 1.0 CA B:SER15 3.8 36.5 1.0 CB B:ASP14 3.9 35.8 1.0 CA B:GLY63 3.9 42.2 1.0 O B:HOH493 4.1 49.5 1.0 CA B:SER62 4.1 40.1 1.0 C B:SER62 4.1 40.4 1.0 CG B:ASP14 4.2 37.7 1.0 C B:ASP14 4.3 34.6 1.0 OD1 B:ASP14 4.6 34.9 1.0 CB B:SER62 4.6 41.4 1.0 CA B:ASP14 4.6 35.9 1.0 C B:GLY63 4.6 37.2 1.0 OD2 B:ASP14 4.6 35.2 1.0 NE2 B:HIS194 4.8 46.5 1.0 C B:SER15 4.8 34.7 1.0 N B:ASN64 4.9 38.1 1.0 N B:ILE16 4.9 40.4 1.0

S.Lansky, O.Alalouf, V.Solomon, A.Alhassid, H.Belrahli, L.Govada, N.E.Chayan, Y.Shoham, G.Shoham. To Be Published To Be Published.