Manganese in PDB 8dl1: BOGH13ASUS-E523Q From Bacteroides Ovatus Bound to Maltoheptaose

The structure of BOGH13ASUS-E523Q From Bacteroides Ovatus Bound to Maltoheptaose, PDB code: 8dl1 was solved by H.A.Brown, A.L.Deveaux, N.M.Koropatkin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.93 / 2.09
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	99.68, 128.64, 149.76, 90, 105.37, 90
R / Rfree (%)	17.7 / 22.3

The structure of BOGH13ASUS-E523Q From Bacteroides Ovatus Bound to Maltoheptaose also contains other interesting chemical elements:

Calcium	(Ca)	4 atoms
Chlorine	(Cl)	1 atom
Sodium	(Na)	1 atom

The binding sites of Manganese atom in the BOGH13ASUS-E523Q From Bacteroides Ovatus Bound to Maltoheptaose (pdb code 8dl1). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the BOGH13ASUS-E523Q From Bacteroides Ovatus Bound to Maltoheptaose, PDB code: 8dl1:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in the BOGH13ASUS-E523Q From Bacteroides Ovatus Bound to Maltoheptaose


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of BOGH13ASUS-E523Q From Bacteroides Ovatus Bound to Maltoheptaose within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn2313 b:36.9 occ:1.00 OD1 A:ASP446 2.1 12.8 1.0 OD1 A:ASN404 2.2 12.6 1.0 O A:HOH2452 2.2 15.7 1.0 O A:HOH2501 2.3 10.2 1.0 O A:GLY481 2.3 14.1 1.0 NE2 A:HIS437 2.3 12.1 1.0 CG A:ASP446 3.0 12.9 1.0 CG A:ASN404 3.3 11.4 1.0 C A:GLY481 3.3 13.4 1.0 CD2 A:HIS437 3.3 12.6 1.0 OD2 A:ASP446 3.3 13.7 1.0 CE1 A:HIS437 3.3 12.1 1.0 CA A:GLY481 3.8 13.8 1.0 O A:ASN404 3.8 11.4 1.0 ND2 A:ASN404 3.9 11.2 1.0 O A:PHE447 4.1 11.9 1.0 CB A:ASN404 4.3 11.2 1.0 N A:PHE482 4.4 13.1 1.0 CB A:ASP446 4.4 13.2 1.0 ND1 A:HIS437 4.4 12.5 1.0 CA A:ASN404 4.4 11.0 1.0 CG A:HIS437 4.4 14.1 1.0 O A:THR483 4.4 15.0 1.0 C A:ASN404 4.5 11.3 1.0 N A:THR483 4.6 15.7 1.0 O A:HOH2448 4.7 12.3 1.0 CA A:PHE482 4.7 13.1 1.0 N A:PHE447 4.9 12.0 1.0 CA A:ASP446 5.0 12.2 1.0

Manganese binding site 2 out of 4 in the BOGH13ASUS-E523Q From Bacteroides Ovatus Bound to Maltoheptaose


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of BOGH13ASUS-E523Q From Bacteroides Ovatus Bound to Maltoheptaose within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn3310 b:33.2 occ:1.00 O B:GLY481 2.2 13.4 1.0 OD1 B:ASN404 2.2 11.6 1.0 NE2 B:HIS437 2.2 13.6 1.0 O B:HOH3449 2.3 13.9 1.0 OD1 B:ASP446 2.3 16.1 1.0 O B:HOH3457 2.3 10.9 1.0 CG B:ASP446 3.1 14.7 1.0 C B:GLY481 3.2 13.4 1.0 CD2 B:HIS437 3.2 13.9 1.0 OD2 B:ASP446 3.2 15.4 1.0 CE1 B:HIS437 3.2 14.1 1.0 CG B:ASN404 3.2 11.3 1.0 CA B:GLY481 3.7 13.0 1.0 O B:ASN404 3.8 10.5 1.0 ND2 B:ASN404 3.8 11.9 1.0 O B:PHE447 4.1 13.9 1.0 N B:PHE482 4.3 12.8 1.0 O B:THR483 4.3 14.1 1.0 ND1 B:HIS437 4.4 14.7 1.0 CG B:HIS437 4.4 14.5 1.0 CB B:ASN404 4.4 11.1 1.0 CB B:ASP446 4.4 15.6 1.0 CA B:ASN404 4.5 11.0 1.0 C B:ASN404 4.5 10.9 1.0 N B:THR483 4.5 15.4 1.0 CA B:PHE482 4.6 12.8 1.0 O B:HOH3578 4.7 9.6 1.0

Manganese binding site 3 out of 4 in the BOGH13ASUS-E523Q From Bacteroides Ovatus Bound to Maltoheptaose


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of BOGH13ASUS-E523Q From Bacteroides Ovatus Bound to Maltoheptaose within 5.0Å range: probe atom residue distance (Å) B Occ C:Mn2309 b:41.4 occ:1.00 O C:HOH2513 2.1 14.1 1.0 OD1 C:ASN404 2.1 20.6 1.0 O C:HOH2415 2.2 17.7 1.0 O C:GLY481 2.2 20.0 1.0 OD1 C:ASP446 2.2 21.4 1.0 NE2 C:HIS437 2.4 23.1 1.0 CG C:ASP446 3.1 21.1 1.0 C C:GLY481 3.2 18.9 1.0 CD2 C:HIS437 3.2 24.1 1.0 CG C:ASN404 3.3 20.1 1.0 OD2 C:ASP446 3.3 25.1 1.0 CE1 C:HIS437 3.4 23.9 1.0 CA C:GLY481 3.7 19.7 1.0 O C:ASN404 3.8 17.9 1.0 O C:PHE447 4.0 18.7 1.0 ND2 C:ASN404 4.0 20.0 1.0 N C:PHE482 4.2 20.4 1.0 CB C:ASN404 4.4 20.0 1.0 O C:THR483 4.4 24.4 1.0 CG C:HIS437 4.4 25.4 1.0 O C:HOH2492 4.4 15.2 1.0 CA C:ASN404 4.5 19.0 1.0 ND1 C:HIS437 4.5 22.8 1.0 C C:ASN404 4.5 18.1 1.0 CB C:ASP446 4.5 21.1 1.0 N C:THR483 4.5 23.8 1.0 CA C:PHE482 4.6 19.8 1.0

Manganese binding site 4 out of 4 in the BOGH13ASUS-E523Q From Bacteroides Ovatus Bound to Maltoheptaose


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of BOGH13ASUS-E523Q From Bacteroides Ovatus Bound to Maltoheptaose within 5.0Å range: probe atom residue distance (Å) B Occ D:Mn802 b:47.8 occ:1.00 OD1 D:ASP446 2.1 25.4 1.0 O D:GLY481 2.2 26.4 1.0 OD1 D:ASN404 2.2 22.7 1.0 O D:HOH957 2.3 20.1 1.0 NE2 D:HIS437 2.3 26.0 1.0 O D:HOH920 2.3 22.0 1.0 CG D:ASP446 3.0 26.9 1.0 C D:GLY481 3.2 24.4 1.0 CD2 D:HIS437 3.2 27.8 1.0 OD2 D:ASP446 3.3 26.4 1.0 CE1 D:HIS437 3.3 28.5 1.0 CG D:ASN404 3.3 22.0 1.0 O D:ASN404 3.7 24.4 1.0 CA D:GLY481 3.8 23.7 1.0 O D:PHE447 4.0 26.6 1.0 ND2 D:ASN404 4.0 22.9 1.0 N D:PHE482 4.3 24.2 1.0 ND1 D:HIS437 4.4 27.1 1.0 CG D:HIS437 4.4 27.2 1.0 CB D:ASN404 4.4 22.9 1.0 CB D:ASP446 4.4 26.1 1.0 C D:ASN404 4.5 22.9 1.0 O D:THR483 4.5 26.9 1.0 CA D:ASN404 4.5 23.2 1.0 CA D:PHE482 4.5 25.3 1.0 N D:THR483 4.6 28.6 1.0 O D:HOH1034 4.6 21.6 1.0 N D:PHE447 4.9 24.5 1.0

H.A.Brown, A.L.Deveaux, N.M.Koropatkin. BOGH13ASUS-E523Q From Bacteroides Ovatus To Be Published.