Manganese in PDB 6g1i: GH124 Cellulase From Ruminiclostridium Thermocellum in Complex with Mn and Fructosylated Cellopentaose

The structure of GH124 Cellulase From Ruminiclostridium Thermocellum in Complex with Mn and Fructosylated Cellopentaose, PDB code: 6g1i was solved by S.Urresti, G.J.Davies, P.H.Walton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.59 / 0.99
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.140, 74.173, 77.328, 90.00, 90.00, 90.00
R / Rfree (%)	13.1 / 14.7

The binding sites of Manganese atom in the GH124 Cellulase From Ruminiclostridium Thermocellum in Complex with Mn and Fructosylated Cellopentaose (pdb code 6g1i). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the GH124 Cellulase From Ruminiclostridium Thermocellum in Complex with Mn and Fructosylated Cellopentaose, PDB code: 6g1i:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the GH124 Cellulase From Ruminiclostridium Thermocellum in Complex with Mn and Fructosylated Cellopentaose


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of GH124 Cellulase From Ruminiclostridium Thermocellum in Complex with Mn and Fructosylated Cellopentaose within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn409 b:9.2 occ:0.70 OE1 A:GLN172 2.1 11.9 1.0 OE2 A:GLU175 2.2 11.0 0.5 OD1 A:ASP141 2.2 13.7 1.0 NE2 A:HIS176 2.3 13.0 1.0 ND1 A:OHI264 2.3 8.6 1.0 O A:HOH513 2.3 12.4 0.8 CD A:GLN172 3.0 11.9 1.0 CE1 A:OHI264 3.0 8.9 1.0 O12 A:OHI264 3.1 10.8 0.3 CD A:GLU175 3.1 12.0 0.5 CG A:ASP141 3.1 10.5 1.0 CD2 A:HIS176 3.2 11.0 1.0 CE1 A:HIS176 3.3 12.1 1.0 NE2 A:GLN172 3.3 17.1 1.0 CG A:OHI264 3.4 6.9 1.0 OD2 A:ASP141 3.5 11.1 1.0 OE1 A:GLU175 3.6 13.5 0.5 OE1 A:GLU175 3.8 18.2 0.2 CB A:OHI264 3.9 7.2 1.0 CG A:GLU175 4.3 10.7 0.5 NE2 A:OHI264 4.3 8.3 1.0 CB A:ASP141 4.4 11.2 1.0 CG A:GLN172 4.4 9.8 1.0 ND1 A:HIS176 4.4 11.2 1.0 CG A:HIS176 4.4 10.4 1.0 CD2 A:OHI264 4.4 8.1 1.0 CB A:GLU175 4.6 10.3 0.5 O A:HOH504 4.6 12.2 1.0 CA A:OHI264 4.7 7.4 1.0 CE A:MET246 4.8 8.6 1.0 CB A:GLN172 4.8 8.8 1.0 CB A:GLU175 4.9 13.2 0.5 CA A:GLN172 5.0 8.7 1.0 CD A:GLU175 5.0 18.2 0.5

Manganese binding site 2 out of 2 in the GH124 Cellulase From Ruminiclostridium Thermocellum in Complex with Mn and Fructosylated Cellopentaose


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of GH124 Cellulase From Ruminiclostridium Thermocellum in Complex with Mn and Fructosylated Cellopentaose within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn409 b:8.3 occ:0.70 OD1 B:ASP141 2.1 12.4 1.0 OE1 B:GLN172 2.2 11.2 1.0 NE2 B:HIS176 2.2 11.6 1.0 OE1 B:GLU175 2.2 12.9 0.6 ND1 B:OHI264 2.2 8.9 1.0 O B:HOH509 2.3 13.1 0.9 CG B:ASP141 3.1 10.9 1.0 CE1 B:OHI264 3.1 8.5 1.0 CD B:GLU175 3.1 15.9 0.8 CD B:GLN172 3.1 11.8 1.0 O12 B:OHI264 3.1 11.8 0.3 CD2 B:HIS176 3.2 10.5 1.0 CE1 B:HIS176 3.2 12.1 1.0 CG B:OHI264 3.4 7.5 1.0 NE2 B:GLN172 3.4 16.6 1.0 OD2 B:ASP141 3.4 11.5 1.0 OE2 B:GLU175 3.5 18.0 0.7 CB B:OHI264 3.8 7.0 1.0 NE2 B:OHI264 4.3 8.3 1.0 CG B:GLU175 4.3 17.2 1.0 ND1 B:HIS176 4.3 10.7 1.0 CG B:HIS176 4.4 10.2 1.0 CB B:ASP141 4.4 11.0 1.0 CD2 B:OHI264 4.4 7.8 1.0 CG B:GLN172 4.5 11.3 1.0 CB B:GLU175 4.7 13.2 1.0 CA B:OHI264 4.7 6.7 1.0 O B:HOH503 4.7 12.0 1.0 CE B:MET246 4.8 8.5 1.0 CB B:GLN172 4.9 10.1 1.0

S.Urresti, A.Cartmell, F.Liu, P.H.Walton, G.J.Davies. Structural Studies of the Unusual Metal-Ion Site of the GH124 Endoglucanase From Ruminiclostridium Thermocellum. Acta Crystallogr F Struct V. 74 496 2018BIOL Commun.
ISSN: ESSN 2053-230X
PubMed: 30084399
DOI: 10.1107/S2053230X18006842