Chlorine in PDB 6p3k: Crystal Structure of Ligu(C100S)

The structure of Crystal Structure of Ligu(C100S), PDB code: 6p3k was solved by S.A.Cory, T.N.Hogancamp, F.M.Raushel, D.P.Barondeau, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.02 / 1.88
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	97.417, 142.334, 60.350, 90.00, 111.72, 90.00
R / Rfree (%)	17.3 / 21.5

The binding sites of Chlorine atom in the Crystal Structure of Ligu(C100S) (pdb code 6p3k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Ligu(C100S), PDB code: 6p3k:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Ligu(C100S)


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 Ligu(C100S) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:35.9 occ:1.00 O A:HOH695 3.0 45.4 1.0 O A:HOH568 3.2 30.5 1.0 N A:ALA29 3.3 30.8 1.0 N A:ARG28 3.5 29.1 1.0 CB A:ALA29 3.7 33.4 1.0 CB A:SER71 3.8 33.0 1.0 CB A:ARG28 3.9 29.8 1.0 CB A:LEU27 3.9 29.2 1.0 O A:VAL70 4.0 28.9 1.0 CA A:ARG28 4.0 29.6 1.0 C A:LEU27 4.1 30.3 1.0 CA A:SER71 4.1 29.2 1.0 C A:ARG28 4.1 30.9 1.0 CA A:ALA29 4.1 31.6 1.0 CA A:LEU27 4.3 28.2 1.0 CD2 A:LEU27 4.6 36.4 1.0 CG A:LEU27 4.8 32.3 1.0 O A:LEU27 4.9 31.4 1.0 C A:VAL70 4.9 28.5 1.0 O A:HOH700 4.9 43.8 1.0 N A:LYS72 5.0 34.7 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of Ligu(C100S)


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 Ligu(C100S) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:33.6 occ:1.00 OH A:TYR82 3.0 21.8 1.0 N A:GLY101 3.1 33.9 1.0 O A:HOH524 3.3 55.1 1.0 N A:LEU104 3.5 21.6 1.0 CA A:GLY101 3.5 31.5 1.0 CB A:LEU104 3.6 19.9 1.0 ND2 A:ASN99 3.6 32.2 1.0 O A:HOH630 3.6 22.5 1.0 CE2 A:TYR82 3.8 20.8 1.0 CZ A:TYR82 3.9 22.5 1.0 N A:SER100 3.9 39.0 1.0 N A:ASN102 3.9 25.8 1.0 C A:GLY101 3.9 30.2 1.0 CB A:ASN99 4.0 42.5 1.0 CA A:LEU104 4.0 19.8 1.0 CA A:ASN99 4.1 43.2 1.0 N A:ILE103 4.2 21.6 1.0 C A:SER100 4.3 40.0 1.0 CG A:ASN99 4.3 40.2 1.0 C A:ASN99 4.4 43.0 1.0 C A:ILE103 4.4 22.1 1.0 CD1 A:PHE84 4.5 24.0 1.0 CB A:ILE103 4.5 22.9 1.0 CA A:ILE103 4.6 22.5 1.0 CA A:SER100 4.6 42.1 1.0 CG A:PHE84 4.7 26.5 1.0 CB A:PHE84 4.7 27.5 1.0 O A:GLY101 4.8 28.1 1.0 C A:ASN102 4.8 25.9 1.0 CG A:LEU104 4.9 23.2 1.0 CE A:MET130 5.0 28.0 0.7 CA A:ASN102 5.0 26.1 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of Ligu(C100S)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Ligu(C100S) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:47.6 occ:1.00 O A:HOH696 2.9 51.1 1.0 N A:VAL89 3.0 29.8 1.0 O A:HOH650 3.1 29.0 1.0 CA A:PHE88 3.7 24.4 1.0 C A:PHE88 3.8 29.6 1.0 CB A:VAL89 3.9 30.6 1.0 CG2 A:VAL89 3.9 28.0 1.0 CA A:VAL89 4.0 29.8 1.0 CB A:PHE88 4.0 24.9 1.0 CB A:PRO62 4.1 31.9 1.0 CG A:PHE88 4.2 30.0 1.0 CD2 A:PHE88 4.2 36.4 1.0 CG A:PRO62 4.5 33.2 1.0 N A:ASP90 4.7 33.3 1.0 CD A:PRO62 4.7 28.7 1.0 CA A:PRO62 4.7 30.1 1.0 CD1 A:PHE88 4.8 30.9 1.0 O A:VAL87 4.9 23.8 1.0 C A:VAL89 4.9 31.8 1.0 N A:PHE88 4.9 22.8 1.0 O A:HOH698 5.0 43.2 1.0 CE2 A:PHE88 5.0 39.7 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of Ligu(C100S)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Ligu(C100S) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:39.3 occ:1.00 N B:VAL89 3.1 26.8 1.0 O B:HOH636 3.2 33.9 1.0 CA B:PHE88 3.8 26.1 1.0 CG2 B:VAL89 3.8 27.3 1.0 CB B:VAL89 3.9 25.9 1.0 C B:PHE88 4.0 27.3 1.0 CB B:PRO62 4.1 28.7 1.0 CA B:VAL89 4.1 26.4 1.0 CB B:PHE88 4.1 24.3 1.0 CG B:PHE88 4.2 26.5 1.0 CD2 B:PHE88 4.3 30.2 1.0 CG B:PRO62 4.4 29.9 1.0 CD B:PRO62 4.6 24.2 1.0 CA B:PRO62 4.7 25.5 1.0 N B:ASP90 4.7 31.2 1.0 CD1 B:PHE88 4.8 27.0 1.0 O B:VAL87 4.9 23.3 1.0 N B:PRO62 5.0 24.9 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Ligu(C100S)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Ligu(C100S) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:31.0 occ:1.00 OH B:TYR82 3.0 23.0 1.0 N B:GLY101 3.1 26.4 1.0 N B:LEU104 3.5 24.9 1.0 CA B:GLY101 3.5 24.3 1.0 O B:HOH595 3.5 38.6 1.0 ND2 B:ASN99 3.5 34.3 1.0 CB B:LEU104 3.6 26.6 1.0 O B:HOH606 3.7 21.8 1.0 CE2 B:TYR82 3.8 21.6 1.0 N B:SER100 3.8 35.0 1.0 CB B:ASN99 3.9 36.0 1.0 CZ B:TYR82 3.9 24.5 1.0 N B:ASN102 4.0 25.7 1.0 C B:GLY101 4.0 28.3 1.0 CA B:LEU104 4.0 25.4 1.0 CA B:ASN99 4.1 37.8 1.0 C B:SER100 4.2 34.7 1.0 CG B:ASN99 4.2 36.3 1.0 N B:ILE103 4.2 26.6 1.0 C B:ASN99 4.4 38.3 1.0 C B:ILE103 4.4 26.2 1.0 CB B:ILE103 4.5 26.7 1.0 CA B:SER100 4.6 37.1 1.0 CD1 B:PHE84 4.6 27.8 1.0 CA B:ILE103 4.6 25.7 1.0 CG B:PHE84 4.7 29.4 1.0 CB B:PHE84 4.8 28.4 1.0 C B:ASN102 4.8 26.6 1.0 CG B:LEU104 4.8 24.8 1.0 O B:GLY101 4.9 33.6 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Ligu(C100S)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Ligu(C100S) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:38.5 occ:1.00 O B:HOH684 3.2 40.6 1.0 N B:ALA29 3.2 37.9 1.0 N B:ARG28 3.3 36.9 1.0 O B:HOH547 3.5 32.4 1.0 CB B:ALA29 3.7 43.0 1.0 CB B:SER71 3.8 41.7 1.0 CB B:LEU27 3.9 35.5 1.0 CB B:ARG28 3.9 35.1 1.0 CA B:ARG28 3.9 36.6 1.0 O B:VAL70 4.0 33.5 1.0 C B:LEU27 4.0 37.8 1.0 CA B:ALA29 4.0 41.0 1.0 C B:ARG28 4.1 40.2 1.0 CA B:SER71 4.1 38.9 1.0 CA B:LEU27 4.3 33.0 1.0 CG B:LEU27 4.7 39.9 1.0 CD2 B:LEU27 4.7 42.1 1.0 O B:LEU27 4.9 33.4 1.0 C B:VAL70 4.9 32.7 1.0 CD1 B:LEU27 4.9 45.0 1.0

T.N.Hogancamp, S.A.Cory, D.P.Barondeau, F.M.Raushel. Structure and Chemical Reaction Mechanism of Ligu, An Enzyme That Catalyzes An Allylic Isomerization in the Bacterial Degradation of Lignin. Biochemistry V. 58 3494 2019.
ISSN: ISSN 0006-2960
PubMed: 31339729
DOI: 10.1021/ACS.BIOCHEM.9B00549