Chlorine in PDB 8iw3: Crystal Structure of Sule Mutant

The structure of Crystal Structure of Sule Mutant, PDB code: 8iw3 was solved by B.Liu, J.He, T.Ran, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.53 / 1.56
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.36, 140.03, 58.26, 90, 101.41, 90
R / Rfree (%)	17 / 18.5

The binding sites of Chlorine atom in the Crystal Structure of Sule Mutant (pdb code 8iw3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Sule Mutant, PDB code: 8iw3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Sule Mutant


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 Sule Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:73.3 occ:1.00 CL4' A:CIE401 0.0 73.3 1.0 C4' A:CIE401 1.8 33.6 1.0 N3' A:CIE401 2.7 29.5 1.0 C5' A:CIE401 2.8 34.6 1.0 O A:HOH873 3.2 31.9 1.0 O A:HOH552 3.4 26.4 1.0 O A:HOH597 3.4 27.7 1.0 CD1 A:PHE257 3.9 20.2 1.0 O A:HOH854 3.9 40.5 1.0 CG A:PHE257 4.0 20.2 1.0 C2' A:CIE401 4.0 31.0 1.0 C6' A:CIE401 4.0 36.4 1.0 O A:HOH894 4.0 42.9 1.0 CD A:PRO258 4.1 21.2 1.0 CB A:PHE257 4.2 19.1 1.0 CE1 A:PHE257 4.4 27.1 1.0 N1' A:CIE401 4.5 33.0 1.0 CD2 A:PHE257 4.5 20.9 1.0 CA A:PHE257 4.7 20.2 1.0 O A:HOH848 4.8 37.9 1.0 CZ A:PHE257 4.9 22.5 1.0 CE2 A:PHE257 5.0 18.7 1.0 N A:PRO258 5.0 19.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sule Mutant


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 Sule Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:79.4 occ:1.00 CL4' B:CIE401 0.0 79.4 1.0 C4' B:CIE401 1.8 35.8 1.0 N3' B:CIE401 2.7 36.3 1.0 C5' B:CIE401 2.8 35.3 1.0 O B:HOH898 2.8 36.0 1.0 O B:HOH518 3.2 28.9 1.0 O B:HOH560 3.2 28.6 1.0 O B:HOH909 3.5 37.9 1.0 CD1 B:PHE257 3.8 25.0 1.0 C2' B:CIE401 4.0 36.7 1.0 C6' B:CIE401 4.0 32.4 1.0 CG B:PHE257 4.1 21.7 1.0 O B:HOH875 4.3 36.5 1.0 CE1 B:PHE257 4.3 28.0 1.0 CD B:PRO258 4.3 25.6 1.0 O B:HOH911 4.3 44.7 1.0 O B:HOH847 4.4 35.6 1.0 CB B:PHE257 4.4 19.1 1.0 N1' B:CIE401 4.5 34.2 1.0 CD2 B:PHE257 4.6 21.2 1.0 CZ B:PHE257 4.8 21.4 1.0 CA B:PHE257 4.8 22.0 1.0 CE2 B:PHE257 5.0 20.7 1.0

B.Liu, W.Wang, J.Qiu, X.Huang, S.Qiu, Y.Bao, S.Xu, L.Ruan, T.Ran, J.He. Crystal Structures of Herbicide-Detoxifying Esterase Reveal A Lid Loop Affecting Substrate Binding and Activity. Nat Commun V. 14 4343 2023.
ISSN: ESSN 2041-1723
PubMed: 37468532
DOI: 10.1038/S41467-023-40103-5