Calcium in PDB 3cne: Crystal Structure of the Putative Protease I From Bacteroides Thetaiotaomicron

The structure of Crystal Structure of the Putative Protease I From Bacteroides Thetaiotaomicron, PDB code: 3cne was solved by R.Zhang, L.Volkart, J.Abdullah, A.Joachimiak, Midwest Center Forstructural Genomics (Mcsg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.35 / 1.99
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	73.607, 68.021, 75.389, 90.00, 109.81, 90.00
R / Rfree (%)	18.6 / 23.4

The structure of Crystal Structure of the Putative Protease I From Bacteroides Thetaiotaomicron also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Calcium atom in the Crystal Structure of the Putative Protease I From Bacteroides Thetaiotaomicron (pdb code 3cne). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Crystal Structure of the Putative Protease I From Bacteroides Thetaiotaomicron, PDB code: 3cne:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Crystal Structure of the Putative Protease I From Bacteroides Thetaiotaomicron


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 Putative Protease I From Bacteroides Thetaiotaomicron within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:25.2 occ:1.00 O B:HOH448 2.6 50.0 1.0 OG A:SER47 2.9 23.9 1.0 N A:GLY15 3.2 18.5 1.0 N A:SER47 3.4 22.0 1.0 CB A:SER47 3.5 22.3 1.0 N A:ASN46 3.7 19.4 1.0 CB A:THR45 3.7 17.9 1.0 CB A:ASN46 3.9 19.6 1.0 CA A:GLY15 3.9 19.0 1.0 CG D:GLU23 3.9 27.1 1.0 CD1 D:PHE19 4.0 18.6 1.0 OG1 A:THR45 4.1 17.0 1.0 CA A:SER47 4.1 22.2 1.0 O A:VAL13 4.1 17.1 1.0 CA A:ASN14 4.1 18.9 1.0 C A:ASN14 4.1 18.3 1.0 CA A:ASN46 4.2 20.3 1.0 C A:ASN46 4.2 21.1 1.0 CB D:GLU23 4.3 22.2 1.0 N A:CYS16 4.3 20.4 1.0 C A:THR45 4.4 19.7 1.0 CA D:GLU23 4.5 21.2 1.0 OD1 A:ASN14 4.5 20.9 1.0 CA A:THR45 4.6 19.0 1.0 CE1 D:PHE19 4.6 21.0 1.0 C A:GLY15 4.6 19.6 1.0 CG A:ASN46 4.7 21.5 1.0 CG A:ASN14 4.7 20.8 1.0 CG2 A:THR45 4.7 18.3 1.0 N D:GLU23 4.8 19.8 1.0 ND2 A:ASN46 4.9 19.7 1.0 CG D:PHE19 4.9 20.3 1.0

Calcium binding site 2 out of 4 in the Crystal Structure of the Putative Protease I From Bacteroides Thetaiotaomicron


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 Putative Protease I From Bacteroides Thetaiotaomicron within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca302 b:26.0 occ:1.00 OG B:SER47 3.0 23.7 1.0 N B:GLY15 3.2 17.3 1.0 N B:SER47 3.3 22.0 1.0 CB B:SER47 3.5 22.4 1.0 N B:ASN46 3.7 20.8 1.0 CB B:THR45 3.7 18.3 1.0 CB B:ASN46 3.8 21.2 1.0 CG C:GLU23 3.9 28.8 1.0 CA B:SER47 4.0 22.0 1.0 OG1 B:THR45 4.0 19.8 1.0 CA B:GLY15 4.0 18.9 1.0 O B:VAL13 4.1 19.4 1.0 CD1 C:PHE19 4.1 17.9 1.0 CA B:ASN14 4.1 18.4 1.0 CA B:ASN46 4.1 21.3 1.0 C B:ASN46 4.1 21.9 1.0 C B:ASN14 4.1 18.1 1.0 CB C:GLU23 4.3 24.6 1.0 C B:THR45 4.4 20.1 1.0 N B:CYS16 4.4 19.2 1.0 CA C:GLU23 4.4 23.0 1.0 OD1 B:ASN14 4.4 20.3 1.0 CA B:THR45 4.6 19.7 1.0 CE1 C:PHE19 4.6 20.4 1.0 CG B:ASN14 4.7 20.7 1.0 CG B:ASN46 4.7 23.7 1.0 C B:GLY15 4.7 18.5 1.0 N C:GLU23 4.7 21.3 1.0 CG2 B:THR45 4.7 17.3 1.0 ND2 B:ASN46 4.9 22.2 1.0 CB B:ASN14 5.0 18.2 1.0

Calcium binding site 3 out of 4 in the Crystal Structure of the Putative Protease I From Bacteroides Thetaiotaomicron


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of the Putative Protease I From Bacteroides Thetaiotaomicron within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca302 b:27.2 occ:1.00 OG C:SER47 3.1 27.6 1.0 N C:GLY15 3.2 18.9 1.0 N C:SER47 3.5 25.1 1.0 CB C:THR45 3.6 22.0 1.0 N C:ASN46 3.6 21.0 1.0 CB C:ASN46 3.7 23.1 1.0 CB C:SER47 3.8 26.0 1.0 OG1 C:THR45 3.8 22.2 1.0 CA C:GLY15 3.9 20.2 1.0 CD1 B:PHE19 3.9 20.9 1.0 CA C:ASN46 4.1 23.4 1.0 O C:VAL13 4.1 16.8 1.0 CE1 B:PHE19 4.2 21.8 1.0 C C:ASN14 4.2 18.9 1.0 CA C:ASN14 4.2 18.4 1.0 C C:ASN46 4.2 24.2 1.0 CA C:SER47 4.3 26.5 1.0 C C:THR45 4.3 21.1 1.0 CA C:THR45 4.5 20.9 1.0 N C:CYS16 4.5 21.0 1.0 CG2 C:THR45 4.5 19.6 1.0 CG C:ASN46 4.7 22.4 1.0 C C:GLY15 4.7 19.5 1.0 OD1 C:ASN14 4.8 22.1 1.0 CG C:ASN14 4.8 21.5 1.0

Calcium binding site 4 out of 4 in the Crystal Structure of the Putative Protease I From Bacteroides Thetaiotaomicron


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of the Putative Protease I From Bacteroides Thetaiotaomicron within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca302 b:28.7 occ:1.00 OG D:SER47 3.1 29.6 1.0 N D:GLY15 3.3 19.2 1.0 N D:SER47 3.5 26.5 1.0 CB D:THR45 3.5 22.4 1.0 OG1 D:THR45 3.7 22.7 1.0 N D:ASN46 3.7 22.4 1.0 CB D:SER47 3.7 27.0 1.0 CB D:ASN46 3.9 22.7 1.0 CD2 A:PHE19 3.9 21.7 1.0 CA D:GLY15 4.0 19.8 1.0 O D:VAL13 4.1 18.4 1.0 CA D:ASN46 4.2 24.3 1.0 CA D:SER47 4.2 28.0 1.0 CE2 A:PHE19 4.3 20.4 1.0 C D:ASN46 4.3 25.5 1.0 C D:ASN14 4.3 19.5 1.0 C D:THR45 4.3 22.0 1.0 CA D:ASN14 4.3 19.3 1.0 CA D:THR45 4.5 21.3 1.0 CG2 D:THR45 4.5 19.9 1.0 N D:CYS16 4.6 21.5 1.0 OD1 D:ASN14 4.8 22.5 1.0 CG D:ASN46 4.8 22.2 1.0 C D:GLY15 4.8 20.4 1.0 O A:HOH328 4.9 31.1 1.0 CG D:ASN14 4.9 21.7 1.0

R.Zhang, L.Volkart, J.Abdullah, A.Joachimiak. The Crystal Structure of the Putative Protease I From Bacteroides Thetaiotaomicron. To Be Published.