Calcium in PDB 3ck9: B. Thetaiotaomicron Susd with Maltoheptaose

The structure of B. Thetaiotaomicron Susd with Maltoheptaose, PDB code: 3ck9 was solved by N.M.Koropatkin, E.C.Martens, J.I.Gordon, T.J.Smith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.20 / 2.20
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	59.610, 73.220, 83.380, 65.06, 72.19, 69.73
R / Rfree (%)	18.5 / 22.2

The binding sites of Calcium atom in the B. Thetaiotaomicron Susd with Maltoheptaose (pdb code 3ck9). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the B. Thetaiotaomicron Susd with Maltoheptaose, PDB code: 3ck9:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the B. Thetaiotaomicron Susd with Maltoheptaose


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of B. Thetaiotaomicron Susd with Maltoheptaose within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca600 b:15.3 occ:1.00 OD2 A:ASP273 2.3 12.6 1.0 O A:HOH1208 2.3 10.8 1.0 O A:ASP430 2.3 12.4 1.0 O A:GLN288 2.4 14.2 1.0 OD1 A:ASP432 2.5 11.8 1.0 O A:HOH1134 2.6 12.3 1.0 O A:HOH1214 2.7 7.6 1.0 CG A:ASP273 3.3 10.9 1.0 CG A:ASP432 3.4 8.8 1.0 C A:ASP430 3.5 12.7 1.0 C A:GLN288 3.6 14.2 1.0 OD2 A:ASP432 3.8 8.5 1.0 O A:HOH1207 3.9 15.2 1.0 N A:GLN288 4.0 11.4 1.0 OD1 A:ASP273 4.1 11.0 1.0 CB A:ASP273 4.1 9.4 1.0 N A:ASP432 4.2 10.2 1.0 CA A:ASP430 4.2 11.8 1.0 CA A:GLN288 4.4 11.9 1.0 CB A:ASP430 4.4 12.4 1.0 O A:HOH1213 4.4 23.7 1.0 CB A:ASP432 4.4 8.6 1.0 O A:HOH1212 4.4 16.5 1.0 C A:THR431 4.5 12.3 1.0 N A:ASP289 4.6 14.9 1.0 N A:THR431 4.6 12.6 1.0 CA A:ASP289 4.6 15.5 1.0 O A:ALA270 4.6 9.7 1.0 CA A:ASP432 4.6 9.1 1.0 NH2 A:ARG287 4.8 8.6 1.0 NE A:ARG287 4.8 11.8 1.0 CA A:THR431 4.8 12.3 1.0 OD1 A:ASN272 4.8 9.9 1.0 CB A:GLN288 4.9 7.3 1.0 CB A:ASP289 4.9 17.4 1.0 O A:HOH867 5.0 7.6 1.0

Calcium binding site 2 out of 4 in the B. Thetaiotaomicron Susd with Maltoheptaose


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of B. Thetaiotaomicron Susd with Maltoheptaose within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca710 b:20.3 occ:1.00 O1 A:EDO731 2.1 23.6 1.0 O A:HOH992 2.3 29.1 1.0 O A:HOH984 2.4 21.7 1.0 OE2 A:GLU274 2.4 11.8 1.0 O A:HOH1031 2.7 23.1 1.0 OE1 A:GLU274 2.7 13.9 1.0 CD A:GLU274 2.9 11.6 1.0 C1 A:EDO731 3.3 22.2 1.0 O2 A:EDO731 3.8 26.5 1.0 NH1 A:ARG417 4.1 7.4 1.0 C2 A:EDO731 4.2 21.5 1.0 CG A:GLU274 4.4 12.5 1.0 O A:HOH1102 4.6 15.0 1.0 NH2 A:ARG417 4.8 4.1 1.0 CZ A:ARG417 4.8 8.6 1.0 O A:HOH1212 4.8 16.5 1.0

Calcium binding site 3 out of 4 in the B. Thetaiotaomicron Susd with Maltoheptaose


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of B. Thetaiotaomicron Susd with Maltoheptaose within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca700 b:15.4 occ:1.00 OD2 B:ASP273 2.4 11.2 1.0 O B:GLN288 2.4 13.5 1.0 OD1 B:ASP432 2.4 11.9 1.0 O B:ASP430 2.4 14.7 1.0 O B:HOH1292 2.5 11.7 1.0 O B:HOH1053 2.6 12.0 1.0 O B:HOH1261 2.6 8.5 1.0 CG B:ASP432 3.3 13.4 1.0 CG B:ASP273 3.4 11.5 1.0 C B:ASP430 3.6 13.6 1.0 C B:GLN288 3.6 12.6 1.0 OD2 B:ASP432 3.7 11.9 1.0 O B:HOH1128 3.9 18.0 1.0 N B:GLN288 4.1 10.6 1.0 OD1 B:ASP273 4.1 13.1 1.0 CB B:ASP273 4.2 11.0 1.0 N B:ASP432 4.3 10.3 1.0 CA B:ASP430 4.3 12.8 1.0 NH2 B:ARG287 4.3 7.6 1.0 O B:HOH1296 4.4 27.8 1.0 CB B:ASP432 4.5 11.4 1.0 CA B:GLN288 4.5 11.0 1.0 CB B:ASP430 4.5 12.2 1.0 N B:ASP289 4.6 13.8 1.0 C B:THR431 4.6 11.7 1.0 CA B:ASP289 4.6 15.5 1.0 NE B:ARG287 4.6 11.1 1.0 CA B:ASP432 4.6 9.9 1.0 N B:THR431 4.7 13.0 1.0 O B:ALA270 4.8 10.3 1.0 OD2 B:ASP289 4.8 18.3 1.0 OD1 B:ASN272 4.8 12.2 1.0 CB B:ASP289 4.9 17.9 1.0 O B:HOH1294 4.9 9.4 1.0 CA B:THR431 4.9 12.2 1.0 CZ B:ARG287 5.0 8.9 1.0

Calcium binding site 4 out of 4 in the B. Thetaiotaomicron Susd with Maltoheptaose


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of B. Thetaiotaomicron Susd with Maltoheptaose within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca720 b:20.5 occ:1.00 O B:HOH1188 2.1 21.4 1.0 O B:HOH1277 2.2 16.4 1.0 O B:HOH1182 2.4 18.3 1.0 O B:HOH1278 2.6 20.2 1.0 OE1 B:GLU274 2.6 17.6 1.0 OE2 B:GLU274 2.6 15.5 1.0 CD B:GLU274 3.0 14.5 1.0 O B:HOH1153 3.0 18.4 1.0 O B:HOH1096 4.2 30.3 1.0 NH1 B:ARG417 4.3 10.2 1.0 CG B:GLU274 4.5 12.5 1.0 NH2 B:ARG417 4.6 8.1 1.0 CZ B:ARG417 4.7 10.7 1.0 O B:HOH1116 4.8 16.8 1.0

N.M.Koropatkin, E.C.Martens, J.I.Gordon, T.J.Smith. Starch Catabolism By A Prominent Human Gut Symbiont Is Directed By the Recognition of Amylose Helices. Structure V. 16 1105 2008.
ISSN: ISSN 0969-2126
PubMed: 18611383
DOI: 10.1016/J.STR.2008.03.017