Manganese in PDB 7ck2: Crystal Structure of Arabidopsis CESA3 Catalytic Domain with Udp- Glucose

All present enzymatic activity of Crystal Structure of Arabidopsis CESA3 Catalytic Domain with Udp- Glucose:
2.4.1.12;

The structure of Crystal Structure of Arabidopsis CESA3 Catalytic Domain with Udp- Glucose, PDB code: 7ck2 was solved by Z.Qiao, Y.G.Gao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.78 / 2.05
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.36, 148.53, 94.09, 90, 103.15, 90
R / Rfree (%)	21.4 / 23.1

The binding sites of Manganese atom in the Crystal Structure of Arabidopsis CESA3 Catalytic Domain with Udp- Glucose (pdb code 7ck2). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the Crystal Structure of Arabidopsis CESA3 Catalytic Domain with Udp- Glucose, PDB code: 7ck2:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in the Crystal Structure of Arabidopsis CESA3 Catalytic Domain with Udp- Glucose


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of Arabidopsis CESA3 Catalytic Domain with Udp- Glucose within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn801 b:58.5 occ:0.31 OD2 A:ASP545 2.3 56.0 1.0 O A:HOH936 2.5 52.8 1.0 NZ A:LYS521 2.6 47.7 1.0 O A:HOH975 3.2 56.0 1.0 O3C A:UPG803 3.3 61.8 0.8 CE A:LYS521 3.4 57.5 1.0 CG A:ASP545 3.5 61.5 1.0 OG A:SER343 3.6 60.9 1.0 CA A:ASP545 3.6 49.4 1.0 CD A:LYS521 3.9 53.7 1.0 CB A:ASP545 4.1 48.9 1.0 N A:ASP545 4.1 46.9 1.0 O A:LEU544 4.2 49.6 1.0 O A:HOH928 4.4 56.2 1.0 CG2 A:THR616 4.5 62.0 1.0 OD1 A:ASN543 4.5 52.8 1.0 C A:LEU544 4.5 49.7 1.0 OD1 A:ASP545 4.5 65.7 1.0 ND2 A:ASN543 4.6 49.1 1.0 C3C A:UPG803 4.6 66.2 0.8 O A:SER343 4.7 59.4 1.0 CB A:SER343 4.8 56.5 1.0 C A:ASP545 4.8 52.8 1.0 N A:CYS546 4.9 50.7 1.0 C4C A:UPG803 4.9 65.6 0.8 CG A:ASN543 4.9 51.6 1.0

Manganese binding site 2 out of 4 in the Crystal Structure of Arabidopsis CESA3 Catalytic Domain with Udp- Glucose


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of Arabidopsis CESA3 Catalytic Domain with Udp- Glucose within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn802 b:59.1 occ:0.62 O A:HOH949 2.1 61.6 1.0 O A:HOH1003 2.2 60.5 1.0 NE2 A:HIS519 2.3 55.7 1.0 O A:HOH938 2.4 59.1 1.0 O A:HOH1000 2.4 61.6 1.0 CD2 A:HIS519 3.2 54.9 1.0 CE1 A:HIS519 3.3 51.4 1.0 OE1 A:GLU746 4.1 53.4 1.0 O A:GLN517 4.3 55.7 1.0 ND1 A:HIS519 4.4 54.6 1.0 CG A:HIS519 4.4 54.6 1.0 CE2 A:TYR759 4.4 53.2 1.0 O A:HOH962 4.6 58.4 1.0 O A:HOH1011 4.6 57.0 1.0 OD1 A:ASP747 4.6 73.2 1.0 CB A:GLU746 4.6 53.7 1.0 CB A:GLN517 4.7 57.7 1.0 O A:HOH998 4.8 64.0 1.0 C A:GLN517 4.9 53.1 1.0 CD2 A:TYR759 5.0 56.0 1.0

Manganese binding site 3 out of 4 in the Crystal Structure of Arabidopsis CESA3 Catalytic Domain with Udp- Glucose


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Crystal Structure of Arabidopsis CESA3 Catalytic Domain with Udp- Glucose within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn801 b:57.8 occ:0.33 OD1 B:ASP545 2.3 54.4 1.0 NZ B:LYS521 2.6 54.9 1.0 O3C B:UPG803 2.8 55.9 0.7 O B:HOH947 3.0 52.4 1.0 O B:HOH964 3.2 54.2 1.0 O B:HOH955 3.5 63.1 1.0 CG B:ASP545 3.5 59.6 1.0 CE B:LYS521 3.5 57.3 1.0 CD B:LYS521 3.9 56.7 1.0 CA B:ASP545 3.9 51.8 1.0 C3C B:UPG803 4.1 59.7 0.7 CB B:ASP545 4.1 55.4 1.0 O B:HOH968 4.2 61.8 1.0 C4C B:UPG803 4.3 65.4 0.7 CB B:SER343 4.4 52.1 1.0 N B:ASP545 4.5 47.1 1.0 CG2 B:THR616 4.5 56.9 1.0 OD2 B:ASP545 4.5 65.6 1.0 O B:LEU544 4.7 45.9 1.0 OD1 B:ASN543 4.8 53.7 1.0 C B:LEU544 4.9 47.4 1.0 O B:SER343 4.9 56.3 1.0 ND2 B:ASN543 5.0 45.9 1.0

Manganese binding site 4 out of 4 in the Crystal Structure of Arabidopsis CESA3 Catalytic Domain with Udp- Glucose


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Crystal Structure of Arabidopsis CESA3 Catalytic Domain with Udp- Glucose within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn802 b:77.2 occ:0.59 O B:HOH961 2.5 59.9 1.0 NE2 B:HIS519 2.8 62.2 1.0 OE1 B:GLN517 3.2 85.4 1.0 CD2 B:HIS519 3.7 58.9 1.0 CE1 B:HIS519 3.7 63.2 1.0 CB B:GLN517 3.9 72.3 1.0 CD B:GLN517 4.2 85.6 1.0 OD1 B:ASP747 4.3 86.2 1.0 OE1 B:GLU746 4.3 53.1 1.0 CG B:GLN517 4.4 78.0 1.0 O B:GLN517 4.4 63.4 1.0 O B:HOH979 4.5 61.6 1.0 CE2 B:TYR759 4.7 57.0 1.0 CB B:GLU746 4.8 55.1 1.0 O B:HOH996 4.8 77.2 1.0 ND1 B:HIS519 4.9 59.0 1.0 CG B:HIS519 4.9 59.0 1.0

Z.Qiao, E.Lampugnani, X.Yan, G.A.Khan, W.G.Saw, P.Hannah, F.Qian, J.Calabria, Y.Miao, G.GrüBer, S.Persson, Y.G.Gao. Crystal Structure of Arabidopsis CESA3 Catalytic Domain with Udp-Glucose Provides Insight Into the Mechanism of Cellulose Synthesis. Proc.Natl.Acad.Sci.Usa 2021.
ISSN: ESSN 1091-6490
DOI: 10.1073/PNAS.2024015118