Zinc in PDB 3co0: Substrate Complex of Fluoride-Sensitive Engineered Subtilisin SUBT_BACAM

All present enzymatic activity of Substrate Complex of Fluoride-Sensitive Engineered Subtilisin SUBT_BACAM:
3.4.21.62;

The structure of Substrate Complex of Fluoride-Sensitive Engineered Subtilisin SUBT_BACAM, PDB code: 3co0 was solved by D.T.Gallagher, P.N.Bryan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 1.93
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.456, 73.060, 95.347, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 28.9

The binding sites of Zinc atom in the Substrate Complex of Fluoride-Sensitive Engineered Subtilisin SUBT_BACAM (pdb code 3co0). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Substrate Complex of Fluoride-Sensitive Engineered Subtilisin SUBT_BACAM, PDB code: 3co0:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Substrate Complex of Fluoride-Sensitive Engineered Subtilisin SUBT_BACAM


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Substrate Complex of Fluoride-Sensitive Engineered Subtilisin SUBT_BACAM within 5.0Å range: probe atom residue distance (Å) B Occ S:Zn278 b:28.4 occ:1.00 O S:VAL174 2.6 8.9 1.0 O S:ALA169 2.7 8.0 1.0 O S:HOH319 2.8 14.3 1.0 O S:TYR171 2.8 12.3 1.0 OD2 S:ASP197 2.9 11.6 1.0 O S:HOH595 2.9 14.3 1.0 O S:GLU195 3.3 10.9 1.0 C S:VAL174 3.7 8.3 1.0 C S:TYR171 3.7 11.4 1.0 CB S:ALA176 3.8 7.8 1.0 CG S:ASP197 3.9 12.4 1.0 C S:ALA169 3.9 8.9 1.0 N S:ALA176 4.0 7.9 1.0 OD1 S:ASP197 4.2 15.4 1.0 C S:LYS170 4.3 9.3 1.0 CA S:PRO172 4.3 12.1 1.0 N S:PRO172 4.3 12.0 1.0 O S:PRO172 4.3 11.4 1.0 C S:GLU195 4.4 12.2 1.0 O S:LYS170 4.4 9.1 1.0 N S:TYR171 4.4 9.0 1.0 NH2 S:ARG247 4.4 14.4 1.0 CA S:VAL174 4.5 9.6 1.0 N S:VAL174 4.5 9.8 1.0 C S:PRO172 4.5 11.8 1.0 CA S:ALA176 4.5 7.1 1.0 CB S:VAL174 4.6 9.3 1.0 CB S:GLU195 4.6 13.4 1.0 CA S:LYS170 4.7 8.7 1.0 C S:ILE175 4.7 6.5 1.0 N S:ILE175 4.7 8.2 1.0 CA S:TYR171 4.7 11.1 1.0 N S:LYS170 4.8 9.0 1.0 CA S:GLU195 4.8 12.8 1.0 CA S:ILE175 4.8 7.8 1.0 CA S:ALA169 4.9 9.0 1.0

Zinc binding site 2 out of 4 in the Substrate Complex of Fluoride-Sensitive Engineered Subtilisin SUBT_BACAM


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Substrate Complex of Fluoride-Sensitive Engineered Subtilisin SUBT_BACAM within 5.0Å range: probe atom residue distance (Å) B Occ S:Zn279 b:18.3 occ:1.00 O S:HOH584 2.1 12.5 1.0 ND1 S:HIS238 2.1 10.4 1.0 O S:HOH289 2.3 2.0 1.0 CG S:HIS238 3.1 11.5 1.0 CE1 S:HIS238 3.2 7.4 1.0 CB S:HIS238 3.3 11.6 1.0 CA S:HIS238 3.5 12.7 1.0 NE1 S:TRP241 3.9 11.8 1.0 O S:LYS237 3.9 12.6 1.0 CD2 S:HIS238 4.2 7.2 1.0 NE2 S:HIS238 4.2 9.8 1.0 CD1 S:TRP241 4.3 10.9 1.0 N S:HIS238 4.4 11.9 1.0 C S:HIS238 4.5 13.0 1.0 C S:LYS237 4.5 12.9 1.0 CE2 S:TRP241 4.6 12.4 1.0 CD S:PRO239 4.9 15.0 1.0 N S:PRO239 5.0 14.0 1.0

Zinc binding site 3 out of 4 in the Substrate Complex of Fluoride-Sensitive Engineered Subtilisin SUBT_BACAM


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Substrate Complex of Fluoride-Sensitive Engineered Subtilisin SUBT_BACAM within 5.0Å range: probe atom residue distance (Å) B Occ S:Zn280 b:37.2 occ:1.00 ND1 S:HIS39 2.0 26.4 1.0 OD2 S:ASP41 2.7 40.5 1.0 CG S:HIS39 2.9 29.3 1.0 OH S:TYR214 3.0 32.8 1.0 CD S:PRO40 3.0 37.5 1.0 CE1 S:HIS39 3.1 25.2 1.0 CB S:HIS39 3.2 33.0 1.0 CG S:PRO40 3.7 37.8 1.0 CZ S:TYR214 3.8 32.3 1.0 CG S:ASP41 3.9 39.7 1.0 O S:ASP41 3.9 38.4 1.0 N S:PRO40 3.9 37.2 1.0 CA S:HIS39 3.9 33.9 1.0 CG2 S:THR208 4.0 16.5 1.0 CD2 S:HIS39 4.1 26.5 1.0 NE2 S:HIS39 4.1 26.4 1.0 CE1 S:TYR214 4.2 32.8 1.0 C S:HIS39 4.3 35.9 1.0 OD1 S:ASP41 4.5 40.0 1.0 N S:ASP41 4.7 38.3 1.0 CE2 S:TYR214 4.8 33.8 1.0 C S:ASP41 4.8 37.5 1.0 CA S:PRO40 4.9 37.9 1.0

Zinc binding site 4 out of 4 in the Substrate Complex of Fluoride-Sensitive Engineered Subtilisin SUBT_BACAM


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Substrate Complex of Fluoride-Sensitive Engineered Subtilisin SUBT_BACAM within 5.0Å range: probe atom residue distance (Å) B Occ S:Zn281 b:26.5 occ:1.00 ND1 S:HIS17 2.1 12.2 1.0 CG S:HIS17 3.1 9.9 1.0 CE1 S:HIS17 3.1 12.8 1.0 CB S:HIS17 3.3 9.7 1.0 NE2 S:HIS17 4.2 8.6 1.0 CD2 S:HIS17 4.2 11.6 1.0 CA S:PRO14 4.6 13.5 1.0 CB S:PRO14 4.8 14.1 1.0 CA S:HIS17 4.9 9.9 1.0

T.Gallagher, B.Ruan, M.London, M.A.Bryan, P.N.Bryan. Structure of A Switchable Subtilisin Complexed with A Substrate and with the Activator Azide. Biochemistry V. 48 10389 2009.
ISSN: ISSN 0006-2960
PubMed: 19761257
DOI: 10.1021/BI900577N