Manganese in PDB 5wey: Joint X-Ray/Neutron Structure of Concanavalin A with ALPHA1-2 D- Mannobiose

The structure of Joint X-Ray/Neutron Structure of Concanavalin A with ALPHA1-2 D- Mannobiose, PDB code: 5wey was solved by A.Kovalevsky, O.O.Gerlits, R.J.Woods, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 1.80
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.563, 86.618, 91.808, 90.00, 90.00, 90.00
R / Rfree (%)	24.7 / 28.5

The structure of Joint X-Ray/Neutron Structure of Concanavalin A with ALPHA1-2 D- Mannobiose also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Manganese atom in the Joint X-Ray/Neutron Structure of Concanavalin A with ALPHA1-2 D- Mannobiose (pdb code 5wey). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total only one binding site of Manganese was determined in the Joint X-Ray/Neutron Structure of Concanavalin A with ALPHA1-2 D- Mannobiose, PDB code: 5wey:

Manganese binding site 1 out of 1 in the Joint X-Ray/Neutron Structure of Concanavalin A with ALPHA1-2 D- Mannobiose


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Joint X-Ray/Neutron Structure of Concanavalin A with ALPHA1-2 D- Mannobiose within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn301 b:17.5 occ:1.00 OD2 A:ASP10 2.1 10.3 1.0 OE1 A:GLU8 2.3 15.7 1.0 NE2 A:HIS24 2.3 17.8 1.0 OD1 A:ASP19 2.4 14.7 1.0 O A:DOD442 2.4 17.1 1.0 O A:DOD454 2.5 19.5 1.0 D2 A:DOD454 2.8 19.7 1.0 D1 A:DOD454 2.9 20.7 1.0 D2 A:DOD442 2.9 17.2 1.0 D1 A:DOD442 3.1 18.9 1.0 CG A:ASP10 3.1 13.8 1.0 CG A:ASP19 3.2 15.8 1.0 CE1 A:HIS24 3.2 19.2 1.0 HB2 A:ASP10 3.2 13.7 1.0 D1 A:DOD456 3.3 16.0 1.0 D1 A:DOD460 3.3 38.0 1.0 CD A:GLU8 3.3 15.0 1.0 HE1 A:HIS24 3.4 17.0 1.0 CD2 A:HIS24 3.4 20.3 1.0 OD2 A:ASP19 3.5 18.1 1.0 CB A:ASP10 3.5 14.1 1.0 HB3 A:ASP10 3.5 14.7 1.0 OE2 A:GLU8 3.6 15.7 1.0 HD2 A:HIS24 3.6 17.7 1.0 O A:DOD456 4.0 17.3 1.0 HA A:ASP19 4.0 20.1 1.0 O A:DOD460 4.1 38.4 1.0 HD2 A:PRO20 4.2 26.6 1.0 CA A:CA302 4.2 17.5 1.0 OD1 A:ASP10 4.3 13.0 1.0 OG A:SER34 4.3 17.3 1.0 ND1 A:HIS24 4.4 19.6 1.0 CB A:ASP19 4.4 17.1 1.0 CG A:HIS24 4.5 17.9 1.0 D2 A:DOD460 4.5 38.3 1.0 HD13 A:LEU230 4.6 21.1 1.0 HB3 A:ASP19 4.6 16.4 1.0 O A:VAL32 4.6 20.4 1.0 CG A:GLU8 4.6 15.1 1.0 HG3 A:GLU8 4.6 14.7 1.0 HG A:SER34 4.7 17.7 0.2 DG A:SER34 4.7 17.7 0.8 HG23 A:VAL32 4.7 19.3 1.0 CA A:ASP19 4.8 19.9 1.0 D2 A:DOD456 4.8 17.4 1.0 O A:DOD459 4.8 33.4 1.0 H A:SER34 4.8 19.7 0.8 D A:SER34 4.8 19.7 0.2 HD3 A:PRO20 4.8 26.0 1.0 HG22 A:THR37 4.9 19.3 1.0

O.O.Gerlits, L.Coates, R.J.Woods, A.Kovalevsky. Mannobiose Binding Induces Changes in Hydrogen Bonding and Protonation States of Acidic Residues in Concanavalin A As Revealed By Neutron Crystallography. Biochemistry V. 56 4747 2017.
ISSN: ISSN 1520-4995
PubMed: 28846383
DOI: 10.1021/ACS.BIOCHEM.7B00654