Calcium in PDB 5aj9: G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa

All present enzymatic activity of G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa:
3.1.6.1;

The structure of G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa, PDB code: 5aj9 was solved by C.M.Miton, G.Fischer, S.Jonas, M.F.Mohammed, B.V.Loo, B.Kintses, M.Hyvonen, N.Tokuriki, F.Hollfelder, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	91.99 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	184.399, 66.496, 89.435, 90.00, 93.84, 90.00
R / Rfree (%)	20.1 / 24.8

The structure of G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa also contains other interesting chemical elements:

Chlorine

(Cl)

10 atoms

The binding sites of Calcium atom in the G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa (pdb code 5aj9). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa, PDB code: 5aj9:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1529 b:31.2 occ:1.00 OD2 A:ASP317 2.3 24.2 1.0 OG1 A:DDZ51 2.3 29.8 1.0 OD1 A:ASP13 2.3 20.1 1.0 OD1 A:ASP14 2.3 17.4 1.0 OD1 A:ASP317 2.4 28.4 1.0 ND2 A:ASN318 2.6 21.2 1.0 CG A:ASP317 2.7 26.5 1.0 CB A:DDZ51 3.4 28.5 1.0 CG A:ASN318 3.4 24.6 1.0 CG A:ASP14 3.4 21.5 1.0 CG A:ASP13 3.5 21.3 1.0 OD1 A:ASN318 3.6 27.3 1.0 N A:ASP14 3.6 21.6 1.0 OG2 A:DDZ51 3.8 33.4 1.0 CA A:DDZ51 3.9 26.0 1.0 O1 A:SO41530 3.9 54.2 1.0 C A:ASP13 4.0 21.9 1.0 CA A:ASP13 4.0 21.2 1.0 OD2 A:ASP14 4.1 21.0 1.0 CB A:ASP317 4.2 20.8 1.0 N A:DDZ51 4.2 26.2 1.0 CA A:ASP14 4.3 20.7 1.0 CB A:ASP13 4.4 20.1 1.0 NH2 A:ARG55 4.4 27.5 1.0 OD2 A:ASP13 4.4 22.8 1.0 CB A:ASP14 4.4 19.5 1.0 CD2 A:HIS211 4.4 20.4 1.0 NZ A:LYS113 4.5 33.5 1.0 CE A:LYS375 4.5 27.8 1.0 CB A:ASN318 4.7 22.4 1.0 O2 A:SO41530 4.7 44.6 1.0 NZ A:LYS375 4.8 28.0 1.0 C A:ASP317 4.9 22.1 1.0 O A:ASP13 4.9 21.1 1.0 S A:SO41530 4.9 52.0 1.0 N A:ASN318 5.0 22.0 1.0

Calcium binding site 2 out of 2 in the G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1529 b:28.4 occ:1.00 OG1 B:DDZ51 2.2 28.1 1.0 OD1 B:ASP14 2.3 18.2 1.0 OD2 B:ASP317 2.3 26.4 1.0 OD1 B:ASP13 2.4 24.8 1.0 OD1 B:ASP317 2.4 26.7 1.0 ND2 B:ASN318 2.5 18.4 1.0 CG B:ASP317 2.7 26.6 1.0 CG B:ASN318 3.3 21.9 1.0 CB B:DDZ51 3.3 27.0 1.0 CG B:ASP14 3.4 21.4 1.0 OD1 B:ASN318 3.5 27.8 1.0 CG B:ASP13 3.6 25.4 1.0 O3 B:SO41530 3.6 45.4 1.0 N B:ASP14 3.7 22.3 1.0 OG2 B:DDZ51 3.8 29.9 1.0 CA B:DDZ51 3.8 28.0 1.0 OD2 B:ASP14 4.0 22.0 1.0 C B:ASP13 4.1 23.5 1.0 N B:DDZ51 4.1 28.6 1.0 CA B:ASP13 4.1 23.8 1.0 CB B:ASP317 4.3 23.0 1.0 CA B:ASP14 4.3 19.3 1.0 CE B:LYS375 4.4 27.5 1.0 CB B:ASP14 4.4 20.9 1.0 CD2 B:HIS211 4.4 18.5 1.0 OD2 B:ASP13 4.5 25.1 1.0 CB B:ASP13 4.5 22.6 1.0 O1 B:SO41530 4.5 40.5 1.0 NH2 B:ARG55 4.5 28.5 1.0 NZ B:LYS113 4.5 31.9 1.0 S B:SO41530 4.7 47.1 1.0 CB B:ASN318 4.7 22.1 1.0 NZ B:LYS375 4.7 31.0 1.0 C B:ASP317 4.9 22.3 1.0 N B:ASN318 4.9 24.5 1.0 O B:ASP13 4.9 23.2 1.0 C B:ALA50 5.0 27.0 1.0

C.M.Miton, S.Jonas, G.Fischer, F.Duarte, M.F.Mohamed, B.Van Loo, B.Kintses, S.C.L.Kamerlin, N.Tokuriki, M.Hyvonen, F.Hollfelder. Evolutionary Repurposing of A Sulfatase: A New Michaelis Complex Leads to Efficient Transition State Charge Offset. Proc. Natl. Acad. Sci. V. 115 E7293 2018U.S.A..
ISSN: ESSN 1091-6490
PubMed: 30012610
DOI: 10.1073/PNAS.1607817115