Chlorine in PDB 8sxw: X-Ray Crystal Structure of Udp- 2,3-Diacetamido-2,3-Dideoxy-Glucuronic Acid-2-Epimerase From Thermus Thermophilus Strain HB27, D98N Mutation, Apo Structure at pH 6

The structure of X-Ray Crystal Structure of Udp- 2,3-Diacetamido-2,3-Dideoxy-Glucuronic Acid-2-Epimerase From Thermus Thermophilus Strain HB27, D98N Mutation, Apo Structure at pH 6, PDB code: 8sxw was solved by C.W.Kroft, 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)	41.72 / 1.80
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	64.327, 85.34, 86.535, 108.23, 110.06, 97.1
R / Rfree (%)	17.9 / 22.4

The structure of X-Ray Crystal Structure of Udp- 2,3-Diacetamido-2,3-Dideoxy-Glucuronic Acid-2-Epimerase From Thermus Thermophilus Strain HB27, D98N Mutation, Apo Structure at pH 6 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

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, D98N Mutation, Apo Structure at pH 6 (pdb code 8sxw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 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, D98N Mutation, Apo Structure at pH 6, PDB code: 8sxw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the X-Ray Crystal Structure of Udp- 2,3-Diacetamido-2,3-Dideoxy-Glucuronic Acid-2-Epimerase From Thermus Thermophilus Strain HB27, D98N Mutation, Apo Structure at pH 6


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, D98N Mutation, Apo Structure at pH 6 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:41.7 occ:1.00 O B:HOH646 2.7 24.8 1.0 O B:HOH793 2.8 48.7 1.0 O B:HOH660 2.9 23.6 1.0 O B:HOH797 3.2 39.0 1.0 NE2 B:GLN14 3.3 18.3 1.0 CG B:GLN14 3.6 14.9 1.0 O B:HOH538 3.8 27.3 1.0 CB B:PRO13 3.9 20.6 1.0 CG2 B:THR99 3.9 16.1 1.0 CD B:GLN14 4.0 15.6 1.0 CG B:PRO13 4.1 20.6 1.0 O B:HOH760 4.3 40.1 1.0 CB B:ALA11 4.5 24.0 1.0 CD B:PRO13 4.5 20.4 1.0 N B:GLN14 4.5 16.4 1.0 CA B:GLY97 4.6 19.1 1.0 N B:ASN98 4.8 20.4 1.0 CB B:GLN14 4.9 15.8 1.0 OE1 B:GLU132 4.9 45.6 1.0 CA B:PRO13 4.9 19.3 1.0 C B:PRO13 4.9 18.8 1.0

Chlorine binding site 2 out of 2 in the X-Ray Crystal Structure of Udp- 2,3-Diacetamido-2,3-Dideoxy-Glucuronic Acid-2-Epimerase From Thermus Thermophilus Strain HB27, D98N Mutation, Apo Structure at pH 6


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, D98N Mutation, Apo Structure at pH 6 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl401 b:22.9 occ:1.00 O D:HOH821 2.8 38.7 1.0 O D:HOH696 2.9 17.2 1.0 O D:HOH671 2.9 15.7 1.0 O D:HOH822 3.3 29.6 1.0 NE2 D:GLN14 3.4 14.7 1.0 CG D:GLN14 3.6 13.8 1.0 CD D:GLN14 4.0 12.9 1.0 CB D:PRO13 4.0 17.4 1.0 CG2 D:THR99 4.0 16.2 1.0 CG D:PRO13 4.2 19.1 1.0 CB D:ALA11 4.3 19.5 1.0 CD D:PRO13 4.3 19.6 1.0 CA D:GLY97 4.4 12.0 1.0 N D:GLN14 4.5 13.2 1.0 N D:ASN98 4.8 14.9 1.0 CB D:GLN14 4.8 13.1 1.0 O D:HOH692 4.9 26.6 1.0 CA D:PRO13 5.0 17.0 1.0 C D:PRO13 5.0 15.7 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