Chlorine in PDB 4k4b: X-Ray Crystal Structure of E. Coli Ydii Complexed with Undeca-2-One- Coa

The structure of X-Ray Crystal Structure of E. Coli Ydii Complexed with Undeca-2-One- Coa, PDB code: 4k4b was solved by W.Ru, J.D.Farelli, D.Dunaway-Mariano, K.N.Allen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.89 / 1.90
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	57.970, 68.577, 81.144, 78.93, 84.69, 76.46
R / Rfree (%)	16.9 / 21.6

The binding sites of Chlorine atom in the X-Ray Crystal Structure of E. Coli Ydii Complexed with Undeca-2-One- Coa (pdb code 4k4b). 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 E. Coli Ydii Complexed with Undeca-2-One- Coa, PDB code: 4k4b:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the X-Ray Crystal Structure of E. Coli Ydii Complexed with Undeca-2-One- Coa


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 E. Coli Ydii Complexed with Undeca-2-One- Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:25.8 occ:1.00 N A:VAL80 3.4 12.0 0.8 O A:VAL80 3.4 11.1 0.8 N A:VAL80 3.4 11.9 0.2 O A:VAL80 3.4 11.3 0.2 CD1 A:TYR71 3.4 6.5 1.0 O B:HOH318 3.6 18.1 1.0 CE1 A:TYR71 3.8 18.3 1.0 CA A:LYS79 4.0 6.9 1.0 CD A:LYS79 4.1 22.1 1.0 CB A:LYS79 4.1 12.7 1.0 C A:LYS79 4.2 10.3 1.0 CG A:TYR71 4.2 5.2 1.0 C A:VAL80 4.2 13.7 0.8 CA A:VAL80 4.2 10.4 0.8 C A:VAL80 4.2 13.6 0.2 CA A:VAL80 4.4 10.5 0.2 CB A:VAL80 4.5 9.8 0.8 CB A:TYR71 4.6 8.7 1.0 CG1 A:VAL80 4.7 10.4 0.2 CZ A:TYR71 4.8 20.9 1.0 CG A:LYS79 4.8 21.3 1.0

Chlorine binding site 2 out of 2 in the X-Ray Crystal Structure of E. Coli Ydii Complexed with Undeca-2-One- Coa


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 E. Coli Ydii Complexed with Undeca-2-One- Coa within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl202 b:27.4 occ:1.00 N E:VAL80 3.2 8.6 0.6 N E:VAL80 3.2 8.7 0.4 CD1 E:TYR71 3.3 9.4 1.0 O E:VAL80 3.3 13.9 0.4 O E:VAL80 3.4 13.9 0.6 CE1 E:TYR71 3.7 13.1 1.0 CA E:LYS79 3.9 7.7 1.0 C E:LYS79 4.1 12.9 1.0 CG2 E:VAL80 4.1 10.0 0.4 CB E:LYS79 4.1 12.2 1.0 CD E:LYS79 4.1 21.9 1.0 CA E:VAL80 4.1 12.2 0.6 C E:VAL80 4.1 15.3 0.6 C E:VAL80 4.1 15.2 0.4 CG E:TYR71 4.1 9.7 1.0 CA E:VAL80 4.2 12.2 0.4 CB E:VAL80 4.4 11.1 0.6 CB E:TYR71 4.6 10.4 1.0 CG E:LYS79 4.7 19.6 1.0 CB E:VAL80 4.7 11.4 0.4 CZ E:TYR71 4.8 13.9 1.0

R.Wu, J.A.Latham, D.Chen, J.Farelli, H.Zhao, K.Matthews, K.N.Allen, D.Dunaway-Mariano. Structure and Catalysis in the Escherichia Coli Hotdog-Fold Thioesterase Paralogs Ydii and Ybdb. Biochemistry V. 53 4788 2014.
ISSN: ISSN 0006-2960
PubMed: 25010423
DOI: 10.1021/BI500334V