Zinc 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:

Calcium

(Ca)

4 atoms

The binding sites of Zinc 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 Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of the Putative Protease I From Bacteroides Thetaiotaomicron, PDB code: 3cne:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc 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 Zinc with other atoms in the Zn 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:Zn301 b:65.0 occ:1.00 SG A:CYS74 2.3 27.2 1.0 SG A:CYS111 2.7 35.5 1.0 O A:HOH397 3.1 33.9 1.0 CB A:CYS111 3.2 30.2 1.0 CB A:CYS74 3.4 22.7 1.0 O A:HOH307 3.6 26.2 1.0 N A:ALA112 3.6 29.8 1.0 O A:GLY75 4.0 19.6 1.0 N A:GLY75 4.0 21.4 1.0 CB A:ALA112 4.2 29.0 1.0 CA A:CYS111 4.4 30.5 1.0 C A:CYS111 4.4 30.2 1.0 C A:CYS74 4.4 22.4 1.0 CA A:CYS74 4.5 23.2 1.0 CA A:ALA112 4.5 29.0 1.0 C A:GLY75 4.5 20.1 1.0 O A:HOH323 4.6 51.9 1.0 CA A:GLY75 4.6 20.4 1.0 OE1 A:GLU160 4.8 38.3 1.0 CB A:VAL78 4.9 22.6 1.0 O A:HOH396 5.0 21.0 1.0

Zinc 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 Zinc with other atoms in the Zn 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:Zn301 b:71.4 occ:1.00 SG B:CYS74 2.3 29.1 1.0 O A:HOH386 2.3 30.9 1.0 SG B:CYS111 2.6 40.4 1.0 CB B:CYS111 3.1 36.2 1.0 CB B:CYS74 3.3 25.4 1.0 O B:HOH465 3.6 35.5 1.0 N B:ALA112 3.8 36.7 1.0 N B:GLY75 3.9 22.7 1.0 O B:GLY75 4.0 21.4 1.0 CB B:ALA112 4.3 36.8 1.0 CA B:CYS111 4.3 36.4 1.0 C B:CYS74 4.4 23.9 1.0 CA B:CYS74 4.4 24.5 1.0 C B:GLY75 4.4 20.9 1.0 CA B:GLY75 4.4 21.5 1.0 C B:CYS111 4.5 36.7 1.0 CA B:ALA112 4.7 36.8 1.0 OE2 B:GLU160 4.7 38.0 1.0 O B:HOH406 4.9 27.0 1.0 CB B:VAL78 5.0 22.0 1.0

Zinc 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 Zinc with other atoms in the Zn 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:Zn301 b:66.2 occ:1.00 SG C:CYS74 2.5 24.8 1.0 SG C:CYS111 2.5 34.5 1.0 O C:HOH327 3.0 32.6 1.0 CB C:CYS111 3.1 28.1 1.0 O C:HOH399 3.3 52.9 1.0 CB C:CYS74 3.3 22.8 1.0 N C:GLY75 3.8 21.1 1.0 O C:GLY75 4.0 20.8 1.0 N C:ALA112 4.1 28.8 1.0 C C:CYS74 4.3 21.6 1.0 CA C:CYS74 4.4 22.1 1.0 CA C:GLY75 4.4 20.7 1.0 CA C:CYS111 4.4 29.2 1.0 C C:GLY75 4.4 21.2 1.0 O C:HOH398 4.5 23.6 1.0 CB C:ALA112 4.6 29.0 1.0 C C:CYS111 4.7 28.9 1.0 OE2 C:GLU160 4.8 38.8 1.0 CA C:ALA112 5.0 28.1 1.0

Zinc 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 Zinc with other atoms in the Zn 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:Zn301 b:57.1 occ:1.00 SG D:CYS74 2.3 25.1 1.0 SG D:CYS111 2.5 35.8 1.0 CB D:CYS111 3.0 29.2 1.0 CB D:CYS74 3.2 22.4 1.0 O D:HOH367 3.4 33.7 1.0 N D:GLY75 3.8 22.8 1.0 O D:HOH366 4.0 35.1 1.0 N D:ALA112 4.0 29.2 1.0 O D:GLY75 4.1 21.2 1.0 C D:CYS74 4.2 22.4 1.0 CA D:CYS74 4.3 22.4 1.0 CA D:CYS111 4.4 30.1 1.0 CA D:GLY75 4.5 22.1 1.0 C D:GLY75 4.5 21.9 1.0 CB D:ALA112 4.6 29.4 1.0 C D:CYS111 4.6 29.5 1.0 CA D:ALA112 4.9 28.2 1.0 CB D:VAL78 4.9 23.4 1.0

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