Calcium in PDB 7k9n: Co-Crystal Structure of Alpha Glucosidase with Compound 2

The structure of Co-Crystal Structure of Alpha Glucosidase with Compound 2, PDB code: 7k9n was solved by S.S.Karade, R.A.Mariuzza, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.75 / 2.07
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	102.788, 102.788, 240.902, 90, 90, 120
R / Rfree (%)	17 / 19.5

The binding sites of Calcium atom in the Co-Crystal Structure of Alpha Glucosidase with Compound 2 (pdb code 7k9n). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Co-Crystal Structure of Alpha Glucosidase with Compound 2, PDB code: 7k9n:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Co-Crystal Structure of Alpha Glucosidase with Compound 2


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Co-Crystal Structure of Alpha Glucosidase with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca601 b:39.3 occ:1.00 OD2 B:ASP63 2.2 42.0 1.0 OD1 B:ASP53 2.3 37.8 1.0 OE2 B:GLU64 2.3 38.7 1.0 O B:TYR55 2.3 38.4 1.0 OD2 B:ASP57 2.4 42.0 1.0 O B:GLN50 2.4 47.7 1.0 CD B:GLU64 3.4 34.6 1.0 CG B:ASP63 3.4 44.6 1.0 CG B:ASP57 3.4 41.7 1.0 C B:GLN50 3.5 50.1 1.0 CG B:ASP53 3.5 44.5 1.0 C B:TYR55 3.5 38.5 1.0 CG B:GLU64 3.8 29.8 1.0 N B:ASP57 4.0 48.1 1.0 CB B:ASP57 4.0 43.1 1.0 CB B:ASP63 4.1 42.8 1.0 CB B:GLN50 4.2 45.1 1.0 CA B:GLN50 4.2 57.3 1.0 N B:TYR55 4.2 32.9 1.0 OD2 B:ASP53 4.2 46.2 1.0 NH1 A:ARG951 4.3 41.9 1.0 N B:ASP53 4.3 36.3 1.0 O B:ASP63 4.3 42.2 1.0 CA B:TYR55 4.3 34.1 1.0 OD1 B:ASP63 4.4 45.6 1.0 OE1 B:GLU64 4.4 35.3 1.0 OD1 B:ASP57 4.5 43.6 1.0 N B:CYS56 4.5 37.1 1.0 N B:VAL51 4.5 50.4 1.0 CB B:ASP53 4.5 38.5 1.0 CA B:CYS56 4.6 44.2 1.0 CA B:ASP57 4.6 47.3 1.0 C B:CYS56 4.6 44.2 1.0 CB B:TYR55 4.6 34.2 1.0 N B:ASN52 4.7 36.9 1.0 CA B:VAL51 4.7 46.9 1.0 C B:ASP63 4.8 41.1 1.0 CA B:ASP53 4.8 42.2 1.0 N B:ASP54 4.9 38.8 1.0 C B:ASP53 5.0 39.5 1.0 C B:VAL51 5.0 44.9 1.0

Calcium binding site 2 out of 4 in the Co-Crystal Structure of Alpha Glucosidase with Compound 2


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Co-Crystal Structure of Alpha Glucosidase with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca602 b:33.8 occ:1.00 O B:VAL96 2.2 27.0 1.0 O B:ARG91 2.3 28.6 1.0 OE2 B:GLU105 2.3 29.1 1.0 OD2 B:ASP98 2.4 31.5 1.0 OD2 B:ASP104 2.4 37.7 1.0 OD1 B:ASP94 2.4 28.6 1.0 CD B:GLU105 3.3 31.0 1.0 CG B:ASP94 3.3 32.0 1.0 C B:VAL96 3.4 30.1 1.0 C B:ARG91 3.5 33.9 1.0 CG B:ASP98 3.5 35.4 1.0 CG B:ASP104 3.5 37.0 1.0 OD2 B:ASP94 3.7 31.4 1.0 CG B:GLU105 3.9 35.2 1.0 N B:ASP98 3.9 29.9 1.0 CB B:ASP98 4.0 31.2 1.0 N B:VAL96 4.0 31.9 1.0 CA B:VAL96 4.1 31.5 1.0 CB B:ASP104 4.1 34.8 1.0 CB B:ARG91 4.2 32.0 1.0 N B:ASP94 4.2 30.5 1.0 CA B:ARG91 4.2 32.7 1.0 OE1 B:GLU105 4.4 31.7 1.0 CB B:VAL96 4.4 30.5 1.0 N B:CYS97 4.4 30.9 1.0 N B:ASN93 4.5 31.0 1.0 N B:VAL92 4.5 34.6 1.0 CB B:ASP94 4.6 30.7 1.0 OD1 B:ASP104 4.6 37.1 1.0 OD1 B:ASP98 4.6 38.1 1.0 CA B:ASP98 4.6 29.8 1.0 NH2 A:ARG840 4.6 27.9 1.0 CA B:CYS97 4.6 31.6 1.0 O B:ASP104 4.6 34.6 1.0 C B:CYS97 4.6 29.3 1.0 CA B:VAL92 4.7 32.5 1.0 C B:ASP104 4.8 31.8 1.0 CA B:ASP94 4.8 32.0 1.0 N B:GLY95 4.8 30.9 1.0 C B:VAL92 4.8 30.1 1.0

Calcium binding site 3 out of 4 in the Co-Crystal Structure of Alpha Glucosidase with Compound 2


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Co-Crystal Structure of Alpha Glucosidase with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca1602 b:40.6 occ:1.00 OD1 D:ASP53 2.3 41.2 1.0 OD2 D:ASP63 2.3 42.8 1.0 O D:TYR55 2.3 33.6 1.0 O D:GLN50 2.3 45.6 1.0 OD2 D:ASP57 2.4 39.2 1.0 OE2 D:GLU64 2.4 46.9 1.0 CD D:GLU64 3.4 37.5 1.0 CG D:ASP57 3.4 39.1 1.0 C D:GLN50 3.5 51.7 1.0 CG D:ASP53 3.5 42.1 1.0 CG D:ASP63 3.5 41.4 1.0 C D:TYR55 3.5 34.6 1.0 CG D:GLU64 3.8 37.7 1.0 N D:ASP57 4.0 41.9 1.0 CB D:ASP57 4.0 38.6 1.0 CA D:GLN50 4.1 51.1 1.0 OD2 D:ASP53 4.1 41.6 1.0 CB D:GLN50 4.1 42.4 1.0 CB D:ASP63 4.2 44.6 1.0 N D:TYR55 4.2 28.8 1.0 N D:ASP53 4.3 39.8 1.0 CA D:TYR55 4.3 31.6 1.0 NH1 C:ARG951 4.4 36.5 1.0 OD1 D:ASP63 4.4 44.3 1.0 OD1 D:ASP57 4.4 43.1 1.0 N D:CYS56 4.5 34.4 1.0 N D:VAL51 4.5 51.5 1.0 O D:ASP63 4.5 39.5 1.0 OE1 D:GLU64 4.5 37.8 1.0 CB D:ASP53 4.5 36.0 1.0 CA D:CYS56 4.6 38.6 1.0 C D:CYS56 4.6 36.6 1.0 CA D:ASP57 4.6 46.1 1.0 CB D:TYR55 4.6 35.2 1.0 N D:ASN52 4.7 43.8 1.0 CA D:VAL51 4.7 48.6 1.0 CA D:ASP53 4.8 41.1 1.0 C D:ASP63 4.9 39.8 1.0 CD1 D:ILE46 5.0 60.4 1.0 N D:ASP54 5.0 40.4 1.0 C D:ASP53 5.0 42.5 1.0 C D:VAL51 5.0 44.9 1.0

Calcium binding site 4 out of 4 in the Co-Crystal Structure of Alpha Glucosidase with Compound 2


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Co-Crystal Structure of Alpha Glucosidase with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca1603 b:31.5 occ:1.00 O D:VAL96 2.2 30.4 1.0 O D:ARG91 2.3 30.8 1.0 OD2 D:ASP98 2.3 28.6 1.0 OE2 D:GLU105 2.3 26.9 1.0 OD2 D:ASP104 2.4 34.7 1.0 OD1 D:ASP94 2.4 27.2 1.0 CG D:ASP94 3.3 31.9 1.0 CD D:GLU105 3.4 30.2 1.0 C D:VAL96 3.4 34.6 1.0 CG D:ASP98 3.5 37.3 1.0 C D:ARG91 3.5 30.9 1.0 CG D:ASP104 3.5 38.4 1.0 OD2 D:ASP94 3.7 29.6 1.0 CG D:GLU105 3.9 36.4 1.0 N D:ASP98 4.0 33.9 1.0 CB D:ASP98 4.0 33.1 1.0 N D:VAL96 4.0 28.8 1.0 CA D:VAL96 4.1 32.1 1.0 CB D:ASP104 4.1 31.2 1.0 N D:ASP94 4.2 34.0 1.0 CA D:ARG91 4.2 30.0 1.0 CB D:ARG91 4.2 31.9 1.0 CB D:VAL96 4.4 28.9 1.0 OE1 D:GLU105 4.4 35.1 1.0 N D:CYS97 4.4 36.5 1.0 N D:ASN93 4.5 25.9 1.0 N D:VAL92 4.5 29.5 1.0 OD1 D:ASP98 4.5 35.8 1.0 CB D:ASP94 4.5 29.9 1.0 OD1 D:ASP104 4.5 35.4 1.0 NH2 C:ARG840 4.5 28.9 1.0 O D:ASP104 4.6 35.0 1.0 CA D:ASP98 4.6 32.4 1.0 CA D:CYS97 4.6 30.7 1.0 C D:CYS97 4.7 33.9 1.0 CA D:VAL92 4.7 26.8 1.0 CA D:ASP94 4.8 27.1 1.0 C D:ASP104 4.8 31.6 1.0 C D:VAL92 4.9 29.4 1.0 N D:GLY95 4.9 29.5 1.0

S.S.Karade, R.A.Mariuzza. Co-Crystal Structure of Alpha Glucosidase with Compound 2 To Be Published.