Calcium in PDB 2jkp: Structure of A Family 97 Alpha-Glucosidase From Bacteroides Thetaiotaomicron in Complex with Castanospermine

All present enzymatic activity of Structure of A Family 97 Alpha-Glucosidase From Bacteroides Thetaiotaomicron in Complex with Castanospermine:
3.2.1.20;

The structure of Structure of A Family 97 Alpha-Glucosidase From Bacteroides Thetaiotaomicron in Complex with Castanospermine, PDB code: 2jkp was solved by T.M.Gloster, J.P.Turkenburg, J.R.Potts, B.Henrissat, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	102.06 / 1.99
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	74.566, 111.988, 104.134, 90.00, 100.89, 90.00
R / Rfree (%)	17.3 / 22.7

The binding sites of Calcium atom in the Structure of A Family 97 Alpha-Glucosidase From Bacteroides Thetaiotaomicron in Complex with Castanospermine (pdb code 2jkp). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Structure of A Family 97 Alpha-Glucosidase From Bacteroides Thetaiotaomicron in Complex with Castanospermine, PDB code: 2jkp:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Structure of A Family 97 Alpha-Glucosidase From Bacteroides Thetaiotaomicron in Complex with Castanospermine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of A Family 97 Alpha-Glucosidase From Bacteroides Thetaiotaomicron in Complex with Castanospermine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1728 b:26.9 occ:1.00 OE2 A:GLU532 2.3 22.3 1.0 O2 A:CTS1727 2.3 29.0 1.0 OE1 A:GLU526 2.3 29.2 1.0 OE2 A:GLU508 2.4 20.1 1.0 OE2 A:GLU194 2.4 23.2 1.0 O A:HOH2527 2.5 33.9 1.0 CD A:GLU532 3.3 25.6 1.0 CD A:GLU526 3.4 31.0 1.0 C1 A:CTS1727 3.4 31.8 1.0 CD A:GLU194 3.5 21.4 1.0 C2 A:CTS1727 3.5 29.6 1.0 CD A:GLU508 3.6 22.8 1.0 OE1 A:GLU532 3.6 27.8 1.0 OE2 A:GLU526 3.7 29.3 1.0 O A:HOH2526 3.7 24.0 1.0 O A:HOH2520 3.9 20.2 1.0 OE1 A:GLU194 4.0 25.8 1.0 CD2 A:HIS507 4.4 23.3 1.0 CG A:GLU508 4.4 20.9 1.0 OE1 A:GLU508 4.5 20.9 1.0 O A:HOH2519 4.6 22.9 1.0 C3 A:CTS1727 4.6 30.6 1.0 CG A:GLU194 4.6 23.9 1.0 CG A:GLU532 4.6 24.4 1.0 CG A:GLU526 4.7 25.8 1.0 N A:CTS1727 4.8 32.2 1.0 CG2 A:VAL471 4.9 23.2 1.0 CB A:HIS507 5.0 21.8 1.0

Calcium binding site 2 out of 2 in the Structure of A Family 97 Alpha-Glucosidase From Bacteroides Thetaiotaomicron in Complex with Castanospermine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structure of A Family 97 Alpha-Glucosidase From Bacteroides Thetaiotaomicron in Complex with Castanospermine within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1728 b:24.1 occ:1.00 O B:HOH2144 2.2 9.8 0.5 OE2 B:GLU508 2.3 19.3 1.0 OE2 B:GLU532 2.3 22.9 1.0 OE2 B:GLU194 2.3 27.6 1.0 OE1 B:GLU526 2.4 28.6 1.0 O2 B:CTS1727 2.5 30.7 1.0 CD B:GLU532 3.3 26.9 1.0 CD B:GLU526 3.4 30.1 1.0 C1 B:CTS1727 3.4 31.8 1.0 CD B:GLU194 3.5 28.1 1.0 C2 B:CTS1727 3.5 31.0 1.0 CD B:GLU508 3.5 23.9 1.0 OE1 B:GLU532 3.7 24.2 1.0 OE2 B:GLU526 3.7 28.4 1.0 O B:HOH2463 3.9 23.2 1.0 O B:HOH2457 4.0 20.4 1.0 OE1 B:GLU194 4.1 29.9 1.0 O B:HOH2145 4.2 32.8 1.0 O B:HOH2056 4.2 22.9 0.5 CG B:GLU508 4.3 20.6 1.0 CD2 B:HIS507 4.4 21.7 1.0 OE1 B:GLU508 4.4 21.5 1.0 C3 B:CTS1727 4.6 28.4 1.0 CG B:GLU194 4.7 24.0 1.0 O B:HOH2598 4.7 24.7 1.0 CG B:GLU532 4.7 24.0 1.0 CG B:GLU526 4.7 26.3 1.0 N B:CTS1727 4.8 28.8 1.0 CB B:HIS507 4.9 24.3 1.0 CG2 B:VAL471 4.9 25.6 1.0

T.M.Gloster, J.P.Turkenburg, J.R.Potts, B.Henrissat, G.J.Davies. Divergence of Catalytic Mechanism Within A Glycosidase Family Provides Insight Into Evolution of Carbohydrate Metabolism By Human Gut Flora. Chem.Biol. V. 15 1058 2008.
ISSN: ISSN 1074-5521
PubMed: 18848471
DOI: 10.1016/J.CHEMBIOL.2008.09.005