Calcium in PDB 4pel: S1C Mutant of Penicillin G Acylase From Kluyvera Citrophila

All present enzymatic activity of S1C Mutant of Penicillin G Acylase From Kluyvera Citrophila:
3.5.1.11;

The structure of S1C Mutant of Penicillin G Acylase From Kluyvera Citrophila, PDB code: 4pel was solved by S.Ramasamy, D.Chand, N.K.Varshney, J.A.Brannigan, A.J.Wilkinson, C.G.Suresh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.24 / 2.80
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	96.260, 96.260, 100.206, 69.27, 69.27, 76.77
R / Rfree (%)	21.4 / 25.1

The binding sites of Calcium atom in the S1C Mutant of Penicillin G Acylase From Kluyvera Citrophila (pdb code 4pel). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the S1C Mutant of Penicillin G Acylase From Kluyvera Citrophila, PDB code: 4pel:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the S1C Mutant of Penicillin G Acylase From Kluyvera Citrophila


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of S1C Mutant of Penicillin G Acylase From Kluyvera Citrophila within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca601 b:30.6 occ:1.00 OD2 B:ASP252 2.1 26.9 1.0 OE2 A:GLU152 2.3 37.3 1.0 O B:VAL75 2.3 27.7 1.0 OD1 B:ASP76 2.3 37.5 1.0 OD2 B:ASP73 2.4 37.4 1.0 O B:PRO205 2.4 25.4 1.0 OD1 B:ASP73 2.6 38.5 1.0 CG B:ASP73 2.9 36.0 1.0 CG B:ASP252 3.3 27.7 1.0 CD A:GLU152 3.4 36.4 1.0 C B:VAL75 3.5 27.4 1.0 CG B:ASP76 3.5 33.1 1.0 C B:PRO205 3.6 25.4 1.0 CB B:ASP252 3.8 26.8 1.0 CA B:ASP76 3.8 30.1 1.0 CG A:GLU152 4.0 34.3 1.0 N B:ASP76 4.1 29.0 1.0 CA B:PRO205 4.2 25.8 1.0 NH2 B:ARG199 4.2 26.6 1.0 CB B:ASP76 4.2 30.1 1.0 CB B:PRO205 4.2 26.9 1.0 OD1 B:ASP252 4.3 26.0 1.0 CG2 A:THR150 4.4 29.4 1.0 CB B:ASP73 4.4 33.5 1.0 OE1 A:GLU152 4.4 40.6 1.0 OD2 B:ASP76 4.5 29.6 1.0 N B:ARG206 4.7 26.8 1.0 CA B:VAL75 4.7 26.6 1.0 N B:VAL75 4.8 27.9 1.0 CA B:ARG206 4.9 26.4 1.0

Calcium binding site 2 out of 4 in the S1C Mutant of Penicillin G Acylase From Kluyvera Citrophila


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of S1C Mutant of Penicillin G Acylase From Kluyvera Citrophila within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca601 b:34.2 occ:1.00 OE2 C:GLU152 2.1 46.9 1.0 OD2 D:ASP252 2.2 45.7 1.0 O D:PRO205 2.3 39.3 1.0 OD1 D:ASP76 2.3 40.9 1.0 O D:VAL75 2.5 26.4 1.0 OD2 D:ASP73 2.5 32.9 1.0 OD1 D:ASP73 2.9 38.2 1.0 CG D:ASP73 3.1 35.0 1.0 CG D:ASP252 3.3 49.1 1.0 CD C:GLU152 3.3 47.7 1.0 C D:PRO205 3.4 37.9 1.0 CG D:ASP76 3.5 37.6 1.0 C D:VAL75 3.6 29.4 1.0 CA D:ASP76 3.8 33.6 1.0 CB D:ASP252 3.8 46.3 1.0 CG C:GLU152 3.8 47.3 1.0 CA D:PRO205 4.1 36.0 1.0 N D:ASP76 4.1 31.0 1.0 CG2 C:THR150 4.1 43.7 1.0 CB D:ASP76 4.1 35.7 1.0 CB D:PRO205 4.2 36.5 1.0 OE1 C:GLU152 4.3 47.0 1.0 OD1 D:ASP252 4.3 54.4 1.0 NH2 D:ARG199 4.3 39.4 1.0 OD2 D:ASP76 4.5 37.0 1.0 N D:ARG206 4.5 39.7 1.0 CB D:ASP73 4.6 36.0 1.0 CA D:ARG206 4.8 39.2 1.0 CA D:VAL75 4.8 29.7 1.0 N D:VAL75 5.0 29.7 1.0

Calcium binding site 3 out of 4 in the S1C Mutant of Penicillin G Acylase From Kluyvera Citrophila


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of S1C Mutant of Penicillin G Acylase From Kluyvera Citrophila within 5.0Å range: probe atom residue distance (Å) B Occ E:Ca601 b:31.8 occ:1.00 OD2 F:ASP252 2.1 35.6 1.0 O F:VAL75 2.2 29.5 1.0 OD1 F:ASP76 2.3 27.9 1.0 OE2 E:GLU152 2.3 41.9 1.0 OD2 F:ASP73 2.4 34.8 1.0 O F:PRO205 2.5 28.8 1.0 OD1 F:ASP73 2.5 34.3 1.0 CG F:ASP73 2.8 34.8 1.0 CG F:ASP252 3.3 35.4 1.0 C F:VAL75 3.3 28.5 1.0 CD E:GLU152 3.4 40.1 1.0 CG F:ASP76 3.5 27.6 1.0 C F:PRO205 3.7 30.7 1.0 CA F:ASP76 3.8 28.3 1.0 CB F:ASP252 3.8 31.7 1.0 N F:ASP76 4.0 29.1 1.0 CG E:GLU152 4.0 38.1 1.0 CG2 E:THR150 4.1 35.6 1.0 NH2 F:ARG199 4.2 36.5 1.0 CB F:ASP76 4.2 27.0 1.0 CA F:PRO205 4.3 31.0 1.0 CB F:PRO205 4.3 30.8 1.0 OD1 F:ASP252 4.3 33.2 1.0 CB F:ASP73 4.4 34.4 1.0 OE1 E:GLU152 4.4 43.1 1.0 OD2 F:ASP76 4.5 26.1 1.0 CA F:VAL75 4.5 30.9 1.0 N F:VAL75 4.6 33.0 1.0 N F:ARG206 4.8 32.6 1.0

Calcium binding site 4 out of 4 in the S1C Mutant of Penicillin G Acylase From Kluyvera Citrophila


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of S1C Mutant of Penicillin G Acylase From Kluyvera Citrophila within 5.0Å range: probe atom residue distance (Å) B Occ G:Ca601 b:44.2 occ:1.00 OD2 H:ASP252 2.1 48.5 1.0 OE2 G:GLU152 2.2 43.9 1.0 OD1 H:ASP76 2.3 46.9 1.0 O H:VAL75 2.3 31.0 1.0 O H:PRO205 2.5 34.0 1.0 OD2 H:ASP73 2.6 40.5 1.0 OD1 H:ASP73 2.8 46.2 1.0 CG H:ASP73 3.1 40.9 1.0 CG H:ASP252 3.3 46.6 1.0 CD G:GLU152 3.3 45.9 1.0 C H:VAL75 3.4 33.2 1.0 CG H:ASP76 3.4 44.7 1.0 C H:PRO205 3.6 35.9 1.0 CA H:ASP76 3.7 37.3 1.0 CG G:GLU152 3.8 44.1 1.0 CB H:ASP252 3.8 42.7 1.0 N H:ASP76 3.9 35.4 1.0 CG2 G:THR150 4.1 40.7 1.0 CB H:ASP76 4.1 41.0 1.0 CA H:PRO205 4.2 37.0 1.0 OD1 H:ASP252 4.3 48.7 1.0 OE1 G:GLU152 4.3 45.9 1.0 CB H:PRO205 4.3 35.7 1.0 NH2 H:ARG199 4.3 47.7 1.0 OD2 H:ASP76 4.5 46.9 1.0 CB H:ASP73 4.6 40.6 1.0 N H:ARG206 4.7 39.1 1.0 CA H:VAL75 4.7 34.7 1.0 N H:VAL75 4.9 36.7 1.0 C H:ASP76 4.9 37.9 1.0 CA H:ARG206 5.0 41.3 1.0

S.Ramasamy, D.Chand, A.J.Wilkinson, J.A.Brannigan, N.K.Varshney, C.G.Suresh. Penicillin G Acylase To Be Published.