Chlorine in PDB 6f92: Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron in Complex with Mannoimidazole (Mani)

The structure of Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron in Complex with Mannoimidazole (Mani), PDB code: 6f92 was solved by A.J.Thompson, R.J.Spears, Y.Zhu, M.D.L.Suits, S.J.Williams, H.J.Gilbert, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.73 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	82.507, 186.904, 95.050, 90.00, 91.74, 90.00
R / Rfree (%)	17.7 / 20.8

The structure of Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron in Complex with Mannoimidazole (Mani) also contains other interesting chemical elements:

Calcium	(Ca)	4 atoms
Sodium	(Na)	4 atoms

The binding sites of Chlorine atom in the Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron in Complex with Mannoimidazole (Mani) (pdb code 6f92). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron in Complex with Mannoimidazole (Mani), PDB code: 6f92:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron in Complex with Mannoimidazole (Mani)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron in Complex with Mannoimidazole (Mani) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl803 b:14.2 occ:1.00 O A:HOH967 3.0 12.7 1.0 NZ A:LYS408 3.2 13.9 1.0 O A:HOH1154 3.2 12.1 1.0 N A:ASN656 3.3 12.1 1.0 N A:SER654 3.3 12.6 1.0 CA A:PRO653 3.7 11.9 1.0 CA A:ASN656 3.7 13.3 1.0 OD1 A:ASP404 3.8 12.7 1.0 N A:SER655 3.8 13.7 1.0 C A:PRO653 4.0 11.9 1.0 N A:ILE657 4.0 14.2 1.0 OG A:SER655 4.0 12.7 1.0 O A:ALA652 4.0 11.9 1.0 CA A:SER654 4.1 13.0 1.0 C A:SER654 4.2 14.1 1.0 O A:ILE657 4.2 14.2 1.0 CB A:PRO650 4.3 12.8 1.0 C A:SER655 4.3 12.1 1.0 C A:ASN656 4.4 13.8 1.0 CE A:LYS408 4.4 13.6 1.0 OD1 A:ASN656 4.5 12.1 1.0 CA A:SER655 4.5 13.1 1.0 N A:PRO653 4.5 12.2 1.0 CG A:ASP404 4.6 12.2 1.0 C A:ALA652 4.6 12.0 1.0 OD2 A:ASP404 4.7 11.9 1.0 CB A:PRO653 4.7 12.1 1.0 CB A:SER655 4.9 12.7 1.0 C A:ILE657 4.9 15.0 1.0 CZ A:TYR658 4.9 19.9 1.0 CE1 A:TYR658 4.9 18.9 1.0 OH A:TYR658 5.0 21.7 1.0

Chlorine binding site 2 out of 4 in the Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron in Complex with Mannoimidazole (Mani)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron in Complex with Mannoimidazole (Mani) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl803 b:21.3 occ:1.00 O B:HOH1094 3.1 16.1 1.0 O B:HOH1070 3.1 16.8 1.0 NZ B:LYS408 3.2 20.1 1.0 N B:ASN656 3.2 17.5 1.0 N B:SER654 3.3 17.8 1.0 CA B:PRO653 3.7 18.6 1.0 CA B:ASN656 3.7 18.5 1.0 OD1 B:ASP404 3.8 18.1 1.0 N B:SER655 3.8 17.1 1.0 C B:PRO653 4.0 17.6 1.0 OG B:SER655 4.0 18.3 1.0 N B:ILE657 4.0 20.7 1.0 O B:ALA652 4.0 17.3 1.0 CA B:SER654 4.1 16.4 1.0 O B:ILE657 4.2 21.4 1.0 C B:SER654 4.2 17.8 1.0 C B:SER655 4.3 18.2 1.0 CB B:PRO650 4.3 19.8 1.0 C B:ASN656 4.3 19.6 1.0 CE B:LYS408 4.4 19.7 1.0 CA B:SER655 4.5 17.4 1.0 N B:PRO653 4.5 18.4 1.0 OD1 B:ASN656 4.5 18.3 1.0 C B:ALA652 4.6 18.7 1.0 CG B:ASP404 4.6 18.6 1.0 CB B:PRO653 4.7 18.8 1.0 OD2 B:ASP404 4.7 19.1 1.0 CB B:SER655 4.8 17.4 1.0 C B:ILE657 4.9 21.7 1.0 CZ B:TYR658 4.9 25.1 1.0 CE1 B:TYR658 4.9 24.3 1.0

Chlorine binding site 3 out of 4 in the Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron in Complex with Mannoimidazole (Mani)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron in Complex with Mannoimidazole (Mani) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl803 b:34.8 occ:1.00 O C:HOH948 3.2 44.3 1.0 O C:HOH1122 3.2 37.5 1.0 NZ C:LYS408 3.3 39.5 1.0 N C:ASN656 3.4 40.4 1.0 N C:SER654 3.4 32.0 1.0 CA C:PRO653 3.7 33.3 1.0 CA C:ASN656 3.8 40.7 1.0 OD1 C:ASP404 4.0 39.9 1.0 N C:SER655 4.0 36.9 1.0 N C:ILE657 4.0 43.3 1.0 OG C:SER655 4.0 39.7 1.0 C C:PRO653 4.1 31.8 1.0 O C:ALA652 4.1 31.4 1.0 CB C:PRO650 4.1 32.6 1.0 O C:ILE657 4.1 47.9 1.0 CA C:SER654 4.3 31.5 1.0 C C:ASN656 4.4 43.0 1.0 C C:SER655 4.4 38.9 1.0 C C:SER654 4.4 33.1 1.0 N C:PRO653 4.5 34.1 1.0 CE C:LYS408 4.5 39.3 1.0 C C:ALA652 4.6 33.6 1.0 CA C:SER655 4.6 37.0 1.0 OD1 C:ASN656 4.6 36.7 1.0 CB C:PRO653 4.7 32.5 1.0 CZ C:TYR658 4.7 45.4 1.0 CG C:ASP404 4.7 37.5 1.0 CE1 C:TYR658 4.7 45.7 1.0 OD2 C:ASP404 4.8 37.7 1.0 C C:ILE657 4.8 41.5 1.0 OH C:TYR658 4.8 42.2 1.0 CB C:SER655 4.9 36.6 1.0 CA C:PRO650 4.9 34.0 1.0

Chlorine binding site 4 out of 4 in the Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron in Complex with Mannoimidazole (Mani)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron in Complex with Mannoimidazole (Mani) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl803 b:15.0 occ:1.00 O D:HOH1153 3.0 12.7 1.0 O D:HOH1047 3.2 11.1 1.0 N D:ASN656 3.2 13.8 1.0 NZ D:LYS408 3.2 13.5 1.0 N D:SER654 3.3 13.2 1.0 CA D:PRO653 3.6 11.7 1.0 CA D:ASN656 3.7 14.5 1.0 N D:SER655 3.8 14.2 1.0 OD1 D:ASP404 3.9 14.5 1.0 C D:PRO653 3.9 12.3 1.0 O D:ALA652 3.9 10.2 1.0 OG D:SER655 3.9 14.9 1.0 N D:ILE657 4.0 14.7 1.0 CA D:SER654 4.1 12.4 1.0 C D:SER654 4.2 13.6 1.0 O D:ILE657 4.2 14.9 1.0 C D:SER655 4.2 13.8 1.0 CB D:PRO650 4.3 13.9 1.0 C D:ASN656 4.4 14.6 1.0 CA D:SER655 4.4 14.3 1.0 N D:PRO653 4.4 11.5 1.0 CE D:LYS408 4.5 13.3 1.0 C D:ALA652 4.5 11.6 1.0 OD1 D:ASN656 4.5 18.3 1.0 CG D:ASP404 4.6 14.3 1.0 CB D:PRO653 4.7 11.6 1.0 OD2 D:ASP404 4.8 15.7 1.0 CB D:SER655 4.8 14.3 1.0 C D:ILE657 4.9 16.0 1.0 CZ D:TYR658 4.9 17.5 1.0 OH D:TYR658 5.0 18.1 1.0

A.J.Thompson, R.J.Spears, Y.Zhu, M.D.L.Suits, S.J.Williams, H.J.Gilbert, G.J.Davies. Bacteroides Thetaiotaomicron Generates Diverse Alpha-Mannosidase Activities Through Subtle Evolution of A Distal Substrate-Binding Motif. Acta Crystallogr D Struct V. 74 394 2018BIOL.
ISSN: ISSN 2059-7983
PubMed: 29717710
DOI: 10.1107/S2059798318002942