Calcium in PDB 7unp: Crystal Structure of the Celr Catalytic Domain and CBM3C

The structure of Crystal Structure of the Celr Catalytic Domain and CBM3C, PDB code: 7unp was solved by C.A.Bingman, N.Kuch, M.E.Kutsche, A.Parker, R.W.Smith, B.G.Fox, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.80 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.751, 91.076, 66.909, 90, 110.99, 90
R / Rfree (%)	16 / 20.7

The binding sites of Calcium atom in the Crystal Structure of the Celr Catalytic Domain and CBM3C (pdb code 7unp). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of the Celr Catalytic Domain and CBM3C, PDB code: 7unp:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of the Celr Catalytic Domain and CBM3C


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of the Celr Catalytic Domain and CBM3C within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca701 b:22.4 occ:0.93 O A:ASP517 2.3 25.0 1.0 OE2 A:GLU520 2.3 26.7 1.0 OD1 A:ASN597 2.3 27.2 1.0 O A:ASP594 2.3 21.1 1.0 OD1 A:ASP598 2.4 18.3 1.0 O A:HOH808 2.5 21.9 1.0 CD A:GLU520 3.1 28.1 1.0 OE1 A:GLU520 3.3 28.6 1.0 HD21 A:ASN597 3.3 32.3 1.0 CG A:ASN597 3.3 30.5 1.0 CG A:ASP598 3.3 20.8 1.0 H A:ASP594 3.4 28.2 1.0 HB3 A:ASP594 3.4 30.9 1.0 C A:ASP517 3.4 20.4 1.0 C A:ASP594 3.4 20.0 1.0 H A:ASP517 3.5 23.5 1.0 HB3 A:ASP517 3.5 31.8 1.0 OD2 A:ASP598 3.6 17.3 1.0 ND2 A:ASN597 3.7 26.9 1.0 HA A:LEU518 4.0 28.3 1.0 HD23 A:LEU518 4.1 25.5 1.0 N A:ASP517 4.1 19.7 1.0 N A:ASP594 4.1 23.5 1.0 CA A:ASP594 4.1 24.2 1.0 CA A:ASP517 4.1 22.8 1.0 H A:ASN597 4.1 27.1 1.0 CB A:ASP594 4.2 25.8 1.0 HA A:ASN595 4.2 23.8 1.0 CB A:ASP517 4.3 26.5 1.0 HB3 A:MET516 4.4 27.9 1.0 N A:LEU518 4.5 20.5 1.0 N A:ASN595 4.5 17.9 1.0 HD22 A:ASN597 4.5 32.3 1.0 N A:ASP598 4.5 24.7 1.0 CG A:GLU520 4.6 30.4 1.0 C A:ASN597 4.6 25.8 1.0 CB A:ASP598 4.6 22.9 1.0 HA A:ASP598 4.6 26.0 1.0 CB A:ASN597 4.7 29.2 1.0 H A:ASP598 4.7 29.6 1.0 CA A:LEU518 4.7 23.5 1.0 CA A:ASN595 4.7 19.8 1.0 HG3 A:GLU520 4.7 36.5 1.0 N A:ASN597 4.8 22.6 1.0 CA A:ASP598 4.9 21.6 1.0 CG A:ASP594 4.9 27.3 1.0 HG2 A:GLU520 4.9 36.5 1.0 HB2 A:ASP594 4.9 30.9 1.0 O A:ASN597 4.9 23.5 1.0 CA A:ASN597 4.9 24.1 1.0 HB2 A:ASP598 5.0 27.4 1.0 H A:GLU520 5.0 34.6 1.0 C A:ASN595 5.0 25.0 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of the Celr Catalytic Domain and CBM3C


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of the Celr Catalytic Domain and CBM3C within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca702 b:33.2 occ:0.63 O A:GLY228 2.3 20.9 1.0 OG A:SER227 2.3 25.8 1.0 O A:HOH1021 2.3 29.7 1.0 OD1 A:ASP231 2.6 25.4 1.0 OD2 A:ASP231 2.8 20.3 1.0 CG A:ASP231 3.0 19.4 1.0 HG2 A:GLU232 3.2 20.6 1.0 C A:GLY228 3.4 23.8 1.0 CB A:SER227 3.5 23.4 1.0 HG A:SER225 3.6 35.2 1.0 HB2 A:SER227 3.6 28.1 1.0 O A:ASP278 3.6 18.7 1.0 N A:GLY228 3.8 25.0 1.0 C A:SER227 3.9 25.2 1.0 OD1 A:ASP278 3.9 30.4 1.0 HG23 A:THR169 3.9 21.1 1.0 HA A:ASP279 3.9 19.0 1.0 H A:GLY228 3.9 30.1 1.0 HG3 A:GLU232 4.0 20.6 1.0 CG A:GLU232 4.0 17.1 1.0 HA A:TRP229 4.1 26.4 1.0 C A:ASP278 4.1 18.5 1.0 OG A:SER225 4.1 29.4 1.0 H A:GLU232 4.2 19.8 1.0 O A:SER227 4.2 26.1 1.0 HA A:ASP278 4.2 23.2 1.0 HG21 A:THR169 4.2 21.1 1.0 CA A:GLY228 4.2 27.4 1.0 O A:HOH1093 4.2 32.1 1.0 HB3 A:SER227 4.2 28.1 1.0 CA A:SER227 4.3 25.8 1.0 HG22 A:VAL280 4.4 21.0 1.0 N A:TRP229 4.4 23.5 1.0 OE2 A:GLU232 4.4 25.8 1.0 H A:VAL280 4.4 15.9 1.0 H A:SER227 4.5 33.0 1.0 CG2 A:THR169 4.5 17.6 1.0 CB A:ASP231 4.5 21.2 1.0 H A:ASP231 4.6 19.4 1.0 N A:ASP279 4.6 16.4 1.0 CA A:TRP229 4.7 22.0 1.0 CA A:ASP279 4.7 15.8 1.0 CD A:GLU232 4.7 26.6 1.0 CA A:ASP278 4.7 19.3 1.0 N A:GLU232 4.8 16.4 1.0 HA3 A:GLY228 4.8 32.9 1.0 N A:SER227 4.8 27.5 1.0 HA2 A:GLY228 4.8 32.9 1.0 HB3 A:ASP231 4.9 25.4 1.0 CG A:ASP278 4.9 29.3 1.0 HG1 A:THR169 5.0 24.3 1.0 HB2 A:ASP231 5.0 25.4 1.0

N.J.Kuch, M.E.Kutschke, A.Parker, C.A.Bingman, B.G.Fox. Contribution of Calcium Ligands in Substrate Binding and Product Release in the Acetovibrio Thermocellus Glycoside Hydrolase Family 9 Cellulase Celr. J.Biol.Chem. 04655 2023.
ISSN: ESSN 1083-351X
PubMed: 36990218
DOI: 10.1016/J.JBC.2023.104655