Chlorine in PDB 5tl4: Crystal Structure of Sphingomonas Paucimobilis Aryl O-Demethylase Ligm

The structure of Crystal Structure of Sphingomonas Paucimobilis Aryl O-Demethylase Ligm, PDB code: 5tl4 was solved by A.C.Kohler, P.D.Adams, B.A.Simmons, K.L.Sale, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.01 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	112.837, 126.184, 155.646, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 21.2

The structure of Crystal Structure of Sphingomonas Paucimobilis Aryl O-Demethylase Ligm also contains other interesting chemical elements:

Sodium

(Na)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Sphingomonas Paucimobilis Aryl O-Demethylase Ligm (pdb code 5tl4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Sphingomonas Paucimobilis Aryl O-Demethylase Ligm, PDB code: 5tl4:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of Sphingomonas Paucimobilis Aryl O-Demethylase Ligm


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 Sphingomonas Paucimobilis Aryl O-Demethylase Ligm within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:21.4 occ:1.00 O A:HOH611 2.9 19.0 1.0 O A:HOH731 2.9 14.4 1.0 NE A:ARG122 3.2 15.4 1.0 O A:HOH959 3.3 28.7 1.0 CE A:MET61 3.5 11.0 0.7 NH2 A:ARG122 3.8 11.7 1.0 CG A:ARG122 3.9 13.6 1.0 CZ A:ARG122 4.0 20.0 1.0 SD A:MET61 4.0 12.7 0.7 CH2 A:TRP256 4.0 19.4 1.0 CB A:PRO258 4.0 16.2 1.0 CE A:MET61 4.1 19.9 0.3 CD2 A:HIS60 4.1 16.7 1.0 CD A:ARG122 4.2 15.1 1.0 CE1 A:TYR31 4.2 8.8 1.0 CZ3 A:TRP256 4.3 20.9 1.0 CE2 A:TYR29 4.6 9.6 1.0 OH A:TYR31 4.6 12.9 1.0 OH A:TYR29 4.6 14.4 1.0 NE2 A:HIS60 4.7 13.6 1.0 O A:HOH994 4.7 18.0 1.0 CG A:PRO258 4.9 16.6 1.0 CZ A:TYR31 4.9 12.3 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of Sphingomonas Paucimobilis Aryl O-Demethylase Ligm


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 Sphingomonas Paucimobilis Aryl O-Demethylase Ligm within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:23.6 occ:1.00 O B:HOH607 2.9 23.8 1.0 O B:HOH615 3.0 15.6 1.0 O B:HOH998 3.1 30.8 1.0 CE B:MET61 3.2 15.6 0.6 NE B:ARG122 3.2 17.5 1.0 CG B:ARG122 3.8 11.9 1.0 NH2 B:ARG122 3.9 13.1 1.0 CZ B:ARG122 4.0 15.0 1.0 SD B:MET61 4.0 16.2 0.6 CB B:PRO258 4.1 20.2 1.0 CD B:ARG122 4.1 12.8 1.0 CD2 B:HIS60 4.1 12.4 1.0 CH2 B:TRP256 4.2 25.8 1.0 CE1 B:TYR31 4.2 15.8 1.0 CZ3 B:TRP256 4.3 21.0 1.0 CE B:MET61 4.5 20.8 0.4 OH B:TYR31 4.6 17.7 1.0 O B:HOH993 4.6 21.0 1.0 CE2 B:TYR29 4.6 15.7 1.0 OH B:TYR29 4.7 14.6 1.0 NE2 B:HIS60 4.7 15.5 1.0 CZ B:TYR31 4.9 18.1 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of Sphingomonas Paucimobilis Aryl O-Demethylase Ligm


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 Sphingomonas Paucimobilis Aryl O-Demethylase Ligm within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:19.6 occ:1.00 O C:HOH611 2.9 17.1 1.0 O C:HOH691 3.0 14.1 1.0 NE C:ARG122 3.2 13.5 1.0 O C:HOH992 3.3 22.2 1.0 CE C:MET61 3.5 21.1 0.7 CG C:ARG122 3.8 10.2 1.0 NH2 C:ARG122 4.0 15.3 1.0 CZ C:ARG122 4.0 12.4 1.0 CB C:PRO258 4.0 16.1 1.0 SD C:MET61 4.0 18.6 0.7 CH2 C:TRP256 4.1 22.6 1.0 CD2 C:HIS60 4.1 11.6 1.0 CD C:ARG122 4.1 10.7 1.0 CE2 C:TYR31 4.2 18.6 1.0 CZ3 C:TRP256 4.2 23.0 1.0 CE C:MET61 4.4 12.3 0.3 NE2 C:HIS60 4.6 14.1 1.0 OH C:TYR31 4.6 13.5 1.0 CE2 C:TYR29 4.7 17.5 1.0 OH C:TYR29 4.8 14.7 1.0 O C:HOH930 4.8 20.0 1.0 CZ C:TYR31 4.9 14.6 1.0 CG C:PRO258 4.9 16.2 1.0 CG C:MET61 5.0 13.0 0.3

Chlorine binding site 4 out of 5 in the Crystal Structure of Sphingomonas Paucimobilis Aryl O-Demethylase Ligm


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 Sphingomonas Paucimobilis Aryl O-Demethylase Ligm within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl502 b:28.0 occ:1.00 O C:HOH1263 2.9 52.1 1.0 O C:HOH882 3.1 17.9 1.0 O C:HOH810 3.1 14.8 1.0 NZ C:LYS92 3.3 18.2 1.0 ND2 C:ASN81 3.3 14.2 1.0 CB C:ASN81 3.8 14.5 1.0 CG C:LYS92 3.9 14.9 1.0 CD C:LYS92 4.0 16.4 1.0 CG C:ASN81 4.1 15.2 1.0 CE C:LYS92 4.2 16.1 1.0 O C:HOH788 4.3 32.9 1.0 O C:HOH1038 4.4 35.5 1.0 O C:HOH1234 4.4 27.3 1.0 CB C:LYS92 4.4 13.6 1.0 CA C:ASN81 4.7 15.1 1.0 N C:SER82 4.8 14.0 1.0 O C:SER82 4.9 17.4 1.0 NA C:NA503 5.0 51.7 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of Sphingomonas Paucimobilis Aryl O-Demethylase Ligm


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 Sphingomonas Paucimobilis Aryl O-Demethylase Ligm within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl501 b:20.6 occ:1.00 O D:HOH646 2.9 18.1 1.0 O D:HOH711 3.0 15.5 1.0 NE D:ARG122 3.2 12.9 1.0 O D:HOH1001 3.4 23.2 1.0 CE D:MET61 3.6 24.7 0.6 CG D:ARG122 3.8 13.3 1.0 NH2 D:ARG122 3.9 15.2 1.0 CZ D:ARG122 4.0 11.9 1.0 SD D:MET61 4.0 15.6 0.6 CD D:ARG122 4.1 11.5 1.0 CB D:PRO258 4.1 17.9 1.0 CH2 D:TRP256 4.1 20.1 1.0 CD2 D:HIS60 4.2 16.7 1.0 CE2 D:TYR31 4.2 14.3 1.0 CE D:MET61 4.2 34.1 0.4 CZ3 D:TRP256 4.3 27.0 1.0 CE2 D:TYR29 4.6 11.4 1.0 OH D:TYR29 4.7 20.0 1.0 OH D:TYR31 4.7 14.1 1.0 NE2 D:HIS60 4.7 14.8 1.0 O D:HOH921 4.8 21.1 1.0 CZ D:TYR31 4.9 13.0 1.0 CG D:PRO258 5.0 19.2 1.0

A.C.Kohler, M.J.L.Mills, P.D.Adams, B.A.Simmons, K.L.Sale. Structure of Aryl O-Demethylase Offers Molecular Insight Into A Catalytic Tyrosine-Dependent Mechanism. Proc. Natl. Acad. Sci. V. 114 E3205 2017U.S.A..
ISSN: ESSN 1091-6490
PubMed: 28373573
DOI: 10.1073/PNAS.1619263114