Chlorine in PDB 8sxy: X-Ray Crystal Structure of Udp- 2,3-Diacetamido-2,3-Dideoxy-Glucuronic Acid-2-Epimerase From Thermus Thermophilus Strain HB27 in Complex with Its Product Udp-2,3-Diacetamido-2,3-Dideoxy-D-Mannuronic Acid at pH 5

The structure of X-Ray Crystal Structure of Udp- 2,3-Diacetamido-2,3-Dideoxy-Glucuronic Acid-2-Epimerase From Thermus Thermophilus Strain HB27 in Complex with Its Product Udp-2,3-Diacetamido-2,3-Dideoxy-D-Mannuronic Acid at pH 5, PDB code: 8sxy was solved by J.O.Mcknight, J.B.Thoden, H.M.Holden, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.71 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.455, 128.796, 58.663, 90, 111.09, 90
R / Rfree (%)	18 / 21.8

The binding sites of Chlorine atom in the X-Ray Crystal Structure of Udp- 2,3-Diacetamido-2,3-Dideoxy-Glucuronic Acid-2-Epimerase From Thermus Thermophilus Strain HB27 in Complex with Its Product Udp-2,3-Diacetamido-2,3-Dideoxy-D-Mannuronic Acid at pH 5 (pdb code 8sxy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the X-Ray Crystal Structure of Udp- 2,3-Diacetamido-2,3-Dideoxy-Glucuronic Acid-2-Epimerase From Thermus Thermophilus Strain HB27 in Complex with Its Product Udp-2,3-Diacetamido-2,3-Dideoxy-D-Mannuronic Acid at pH 5, PDB code: 8sxy:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the X-Ray Crystal Structure of Udp- 2,3-Diacetamido-2,3-Dideoxy-Glucuronic Acid-2-Epimerase From Thermus Thermophilus Strain HB27 in Complex with Its Product Udp-2,3-Diacetamido-2,3-Dideoxy-D-Mannuronic Acid at pH 5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Crystal Structure of Udp- 2,3-Diacetamido-2,3-Dideoxy-Glucuronic Acid-2-Epimerase From Thermus Thermophilus Strain HB27 in Complex with Its Product Udp-2,3-Diacetamido-2,3-Dideoxy-D-Mannuronic Acid at pH 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:14.8 occ:1.00 O A:HOH561 2.9 11.1 1.0 O A:HOH616 3.1 11.8 1.0 NH2 A:ARG12 3.2 15.9 1.0 O A:HOH648 3.2 17.6 1.0 CB A:HIS240 3.7 14.6 1.0 CB A:THR206 3.8 10.8 1.0 CB A:HIS208 4.0 12.2 1.0 CD2 A:HIS240 4.0 16.1 1.0 CD2 A:HIS208 4.1 14.2 1.0 CA A:HIS240 4.2 14.2 1.0 N A:HIS240 4.2 13.2 1.0 CZ A:ARG12 4.2 14.9 1.0 CG A:HIS240 4.3 16.4 1.0 CG A:HIS208 4.3 13.5 1.0 CG2 A:THR206 4.3 11.0 1.0 C5 A:MJ3401 4.3 14.0 1.0 OG1 A:THR206 4.4 11.0 1.0 O A:PRO238 4.4 13.0 1.0 NH1 A:ARG12 4.4 15.5 1.0 N A:ILE207 4.5 10.8 1.0 O A:ILE207 4.5 11.9 1.0 C A:ILE207 4.7 11.7 1.0 O1A A:MJ3401 4.7 11.2 1.0 CA A:THR206 4.7 10.6 1.0 O2A A:MJ3401 4.8 11.8 1.0 C A:THR206 4.8 10.4 1.0 N A:HIS208 4.9 11.3 1.0 C6 A:MJ3401 4.9 14.1 1.0

Chlorine binding site 2 out of 3 in the X-Ray Crystal Structure of Udp- 2,3-Diacetamido-2,3-Dideoxy-Glucuronic Acid-2-Epimerase From Thermus Thermophilus Strain HB27 in Complex with Its Product Udp-2,3-Diacetamido-2,3-Dideoxy-D-Mannuronic Acid at pH 5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Crystal Structure of Udp- 2,3-Diacetamido-2,3-Dideoxy-Glucuronic Acid-2-Epimerase From Thermus Thermophilus Strain HB27 in Complex with Its Product Udp-2,3-Diacetamido-2,3-Dideoxy-D-Mannuronic Acid at pH 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:49.2 occ:1.00 NH2 A:ARG295 3.5 26.9 1.0 NE A:ARG295 3.7 21.7 1.0 CA A:GLU341 3.7 30.4 1.0 CB A:GLU341 3.8 36.3 1.0 CG A:GLU341 4.0 38.5 1.0 CZ A:ARG295 4.1 23.5 1.0 N A:ILE342 4.1 27.0 1.0 C A:GLU341 4.4 28.5 1.0 O A:ILE342 4.5 24.0 1.0 CD A:ARG295 4.8 19.7 1.0 O A:VAL340 4.8 26.6 1.0 N A:GLU341 4.8 25.2 1.0

Chlorine binding site 3 out of 3 in the X-Ray Crystal Structure of Udp- 2,3-Diacetamido-2,3-Dideoxy-Glucuronic Acid-2-Epimerase From Thermus Thermophilus Strain HB27 in Complex with Its Product Udp-2,3-Diacetamido-2,3-Dideoxy-D-Mannuronic Acid at pH 5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Crystal Structure of Udp- 2,3-Diacetamido-2,3-Dideoxy-Glucuronic Acid-2-Epimerase From Thermus Thermophilus Strain HB27 in Complex with Its Product Udp-2,3-Diacetamido-2,3-Dideoxy-D-Mannuronic Acid at pH 5 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:15.2 occ:1.00 O B:HOH582 3.0 12.8 1.0 O B:HOH624 3.1 9.9 1.0 NH2 B:ARG12 3.2 16.3 1.0 O B:HOH659 3.3 23.9 1.0 CB B:HIS240 3.6 16.4 1.0 CB B:THR206 3.7 9.7 1.0 CB B:HIS208 3.9 15.4 1.0 CD2 B:HIS240 4.0 19.7 1.0 CD2 B:HIS208 4.1 18.0 1.0 CG B:HIS240 4.2 19.1 1.0 CZ B:ARG12 4.2 15.0 1.0 N B:HIS240 4.3 15.4 1.0 CA B:HIS240 4.3 16.5 1.0 CG B:HIS208 4.3 16.1 1.0 C5 B:MJ3401 4.3 12.1 1.0 CG2 B:THR206 4.3 10.4 1.0 OG1 B:THR206 4.3 10.3 1.0 NH1 B:ARG12 4.5 17.1 1.0 N B:ILE207 4.5 11.3 1.0 O B:ILE207 4.5 13.4 1.0 O B:PRO238 4.6 13.1 1.0 C B:ILE207 4.7 12.6 1.0 CA B:THR206 4.7 11.1 1.0 O1A B:MJ3401 4.7 14.3 1.0 O2A B:MJ3401 4.8 11.8 1.0 C6 B:MJ3401 4.9 12.0 1.0 C B:THR206 4.9 10.9 1.0 N B:HIS208 4.9 13.9 1.0 CA B:HIS208 5.0 15.3 1.0

J.B.Thoden, J.O.Mcknight, C.W.Kroft, J.D.T.Jast, H.M.Holden. Structural Analysis of A Bacterial Udp-Sugar 2-Epimerase Reveals the Active Site Architecture Before and After Catalysis. J.Biol.Chem. 05200 2023.
ISSN: ESSN 1083-351X
PubMed: 37660908
DOI: 10.1016/J.JBC.2023.105200