Chlorine in PDB 8ive: Crystal Structure of Sule Mutant

The structure of Crystal Structure of Sule Mutant, PDB code: 8ive 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)	40.28 / 1.44
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.085, 140.079, 58.217, 90, 101.67, 90
R / Rfree (%)	17.7 / 19.6

The binding sites of Chlorine atom in the Crystal Structure of Sule Mutant (pdb code 8ive). 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: 8ive:
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:50.5 occ:1.00 CL4' A:CIE401 0.0 50.5 1.0 C4' A:CIE401 1.8 27.8 1.0 N3' A:CIE401 2.6 27.2 1.0 C5' A:CIE401 2.8 22.8 1.0 C A:GLY146 3.0 12.9 1.0 O A:GLY146 3.0 13.4 1.0 CA A:GLY146 3.3 14.4 1.0 N A:ALA147 3.5 13.6 1.0 CG1 B:VAL42 3.5 16.7 1.0 C2' A:CIE401 3.9 26.7 1.0 C6' A:CIE401 4.0 23.2 1.0 O A:HOH614 4.0 25.8 1.0 CB A:ARG150 4.0 12.5 1.0 CA A:ALA147 4.1 12.6 1.0 CB A:SER142 4.2 22.2 1.0 CD A:ARG150 4.3 14.7 1.0 CE2 A:PHE293 4.4 22.5 1.0 N1' A:CIE401 4.5 23.2 1.0 N A:GLY146 4.5 15.7 1.0 O13 A:CIE401 4.6 24.5 1.0 CG A:ARG150 4.6 13.8 1.0 CA A:SER142 4.7 19.4 1.0 NH1 A:ARG150 4.8 17.9 1.0 CB B:VAL42 4.9 17.4 1.0 NE A:ARG150 4.9 13.3 1.0 CD2 A:PHE293 4.9 21.5 1.0 N14 A:CIE401 4.9 25.4 1.0 CB A:ALA147 4.9 14.5 1.0 O B:VAL42 4.9 23.0 1.0 O A:SER143 5.0 14.9 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:46.8 occ:1.00 CL4' B:CIE401 0.0 46.8 1.0 C4' B:CIE401 1.8 25.1 1.0 N3' B:CIE401 2.7 24.6 1.0 C5' B:CIE401 2.8 26.6 1.0 C B:GLY146 3.0 15.2 1.0 O B:GLY146 3.1 14.4 1.0 CA B:GLY146 3.3 14.6 1.0 N B:ALA147 3.4 15.0 1.0 CG1 A:VAL42 3.8 20.6 1.0 CB B:SER142 3.9 21.5 1.0 C2' B:CIE401 3.9 26.6 1.0 CA B:ALA147 4.0 13.9 1.0 C6' B:CIE401 4.1 23.7 1.0 CB B:ARG150 4.1 12.7 1.0 CD B:ARG150 4.2 15.7 1.0 O B:HOH514 4.3 29.3 1.0 NH1 B:ARG150 4.5 19.0 1.0 N1' B:CIE401 4.5 25.9 1.0 CA B:SER142 4.5 19.5 1.0 O13 B:CIE401 4.5 25.6 1.0 N B:GLY146 4.6 15.0 1.0 CG B:ARG150 4.7 13.1 1.0 O B:SER143 4.8 15.3 1.0 NE B:ARG150 4.8 13.8 1.0 CE2 B:PHE293 4.8 21.9 1.0 N B:SER143 4.8 18.6 1.0 CB B:ALA147 4.8 14.5 1.0 CZ B:ARG150 4.9 15.2 1.0 N14 B:CIE401 5.0 28.6 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