Calcium in PDB 5fq8: Crystal Structure of the Suscd Complex BT2261-2264 From Bacteroides Thetaiotaomicron

The structure of Crystal Structure of the Suscd Complex BT2261-2264 From Bacteroides Thetaiotaomicron, PDB code: 5fq8 was solved by A.J.Glenwright, K.R.Pothula, D.S.Chorev, A.Basle, C.V.Robinson, U.Kleinekathoefer, D.N.Bolam, B.Van Den Berg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.93 / 2.75
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	92.110, 122.743, 122.830, 111.41, 98.33, 98.51
R / Rfree (%)	20.5 / 25.9

The structure of Crystal Structure of the Suscd Complex BT2261-2264 From Bacteroides Thetaiotaomicron also contains other interesting chemical elements:

Magnesium

(Mg)

4 atoms

The binding sites of Calcium atom in the Crystal Structure of the Suscd Complex BT2261-2264 From Bacteroides Thetaiotaomicron (pdb code 5fq8). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Crystal Structure of the Suscd Complex BT2261-2264 From Bacteroides Thetaiotaomicron, PDB code: 5fq8:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Crystal Structure of the Suscd Complex BT2261-2264 From Bacteroides Thetaiotaomicron


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of the Suscd Complex BT2261-2264 From Bacteroides Thetaiotaomicron within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1987 b:0.2 occ:1.00 OD2 B:ASP288 2.2 24.2 1.0 O B:ILE283 2.2 26.2 1.0 OD1 B:ASP280 2.3 39.0 1.0 O B:THR285 2.4 29.3 1.0 O B:GLY281 2.5 24.9 1.0 CG B:ASP288 3.4 43.6 1.0 C B:ILE283 3.4 25.7 1.0 CG B:ASP280 3.4 40.4 1.0 C B:GLY281 3.5 28.9 1.0 C B:THR285 3.7 24.8 1.0 N B:GLY281 3.8 42.3 1.0 C B:ASP280 4.0 36.7 1.0 C B:PRO284 4.0 24.8 1.0 OD2 B:ASP280 4.1 42.4 1.0 N B:ILE283 4.1 28.2 1.0 O B:PRO284 4.1 24.4 1.0 CA B:GLY281 4.2 36.7 1.0 O B:ASP280 4.2 27.3 1.0 OD1 B:ASP288 4.3 51.0 1.0 CB B:ASP288 4.3 29.4 1.0 CA B:PRO284 4.3 24.9 1.0 N B:THR285 4.3 25.0 1.0 CA B:ILE283 4.3 24.3 1.0 N B:PRO284 4.3 24.7 1.0 O B:HOH2111 4.3 21.6 1.0 C B:MET282 4.4 34.1 1.0 O B:HOH2107 4.4 1.9 1.0 N B:MET282 4.4 24.7 1.0 N B:ASP288 4.5 24.2 1.0 N B:ASP286 4.5 24.7 1.0 O B:ASP288 4.5 42.2 1.0 CA B:ASP286 4.6 37.6 1.0 CB B:ASP280 4.6 25.2 1.0 CA B:ASP280 4.6 24.9 1.0 CA B:THR285 4.6 24.9 1.0 CA B:MET282 4.7 25.8 1.0 N B:ALA287 4.8 24.0 1.0 CA B:ASP288 4.9 26.1 1.0 CB B:ILE283 4.9 24.0 1.0 O B:MET282 4.9 37.7 1.0 C B:ASP286 5.0 36.4 1.0

Calcium binding site 2 out of 4 in the Crystal Structure of the Suscd Complex BT2261-2264 From Bacteroides Thetaiotaomicron


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of the Suscd Complex BT2261-2264 From Bacteroides Thetaiotaomicron within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1988 b:46.0 occ:1.00 OD1 B:ASP850 2.0 61.4 1.0 O B:HOH2292 2.3 15.4 1.0 CG B:ASP850 2.5 43.7 1.0 OD2 B:ASP850 2.8 43.6 1.0 CB B:ASP850 3.8 53.8 1.0 OE1 F:GLU13 4.0 32.5 1.0 NZ F:LYS14 4.0 34.9 1.0 N B:ASP850 4.1 31.5 1.0 CA B:ASP850 4.1 31.6 1.0 OE2 F:GLU13 4.2 34.5 1.0 CD F:GLU13 4.3 33.1 1.0 CE F:LYS14 4.3 34.4 1.0 OE1 B:GLU197 4.3 45.6 1.0 O B:ALA847 4.4 30.2 1.0 OE2 B:GLU197 4.4 37.5 1.0 O F:GLY8 4.6 42.0 1.0 CD B:GLU197 4.8 41.1 1.0 O B:TYR848 4.9 49.6 1.0

Calcium binding site 3 out of 4 in the Crystal Structure of the Suscd Complex BT2261-2264 From Bacteroides Thetaiotaomicron


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of the Suscd Complex BT2261-2264 From Bacteroides Thetaiotaomicron within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca1987 b:67.8 occ:1.00 O D:GLY281 2.2 32.1 1.0 O D:ILE283 2.3 59.7 1.0 OD1 D:ASP280 2.3 47.6 1.0 OD1 D:ASP288 2.3 29.1 1.0 O D:THR285 2.5 29.8 1.0 OD2 D:ASP288 2.7 29.2 1.0 CG D:ASP288 2.8 28.9 1.0 C D:GLY281 3.2 30.2 1.0 CG D:ASP280 3.4 30.5 1.0 C D:ILE283 3.5 29.5 1.0 N D:GLY281 3.6 32.4 1.0 C D:THR285 3.7 29.8 1.0 C D:ASP280 3.8 30.5 1.0 O D:ASP280 4.0 33.8 1.0 CA D:GLY281 4.0 30.8 1.0 N D:ILE283 4.1 29.5 1.0 OD2 D:ASP280 4.1 30.7 1.0 C D:PRO284 4.2 29.7 1.0 N D:MET282 4.2 30.2 1.0 O D:PRO284 4.3 29.2 1.0 C D:MET282 4.3 30.0 1.0 CA D:ILE283 4.3 29.2 1.0 CB D:ASP288 4.4 28.5 1.0 N D:THR285 4.4 31.8 1.0 CA D:PRO284 4.4 29.9 1.0 N D:PRO284 4.4 29.6 1.0 CB D:ASP280 4.5 30.8 1.0 CA D:ASP280 4.5 30.5 1.0 N D:ASP286 4.6 29.7 1.0 CA D:MET282 4.6 30.4 1.0 CA D:ASP286 4.6 29.6 1.0 O D:ASP288 4.7 33.6 1.0 CA D:THR285 4.7 38.3 1.0 N D:ASP288 4.8 28.4 1.0 CB D:ILE283 4.8 28.7 1.0 O D:MET282 4.9 34.1 1.0

Calcium binding site 4 out of 4 in the Crystal Structure of the Suscd Complex BT2261-2264 From Bacteroides Thetaiotaomicron


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of the Suscd Complex BT2261-2264 From Bacteroides Thetaiotaomicron within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca1988 b:35.6 occ:1.00 OD1 D:ASP850 2.3 37.4 1.0 CG D:ASP850 3.4 33.5 1.0 OD2 D:ASP850 4.0 34.0 1.0 OE1 D:GLU197 4.0 32.6 1.0 OE2 E:GLU13 4.1 41.1 1.0 O D:ALA847 4.1 31.8 1.0 OE1 E:GLU13 4.2 35.8 1.0 CD E:GLU13 4.3 35.3 1.0 N D:ASP850 4.4 32.4 1.0 OE2 D:GLU197 4.5 43.4 1.0 CA D:ASP850 4.6 32.4 1.0 CB D:ASP850 4.6 33.0 1.0 O E:GLY8 4.6 37.8 1.0 CD D:GLU197 4.7 36.4 1.0 CG E:PRO7 4.8 40.3 1.0 CE E:LYS14 4.9 34.8 1.0

A.J.Glenwright, K.R.Pothula, S.P.Bhamidimarri, D.S.Chorev, A.Basle, S.J.Firbank, H.Zheng, C.V.Robinson, M.Winterhalter, U.Kleinekathofer, D.N.Bolam, B.Van Den Berg. Structural Basis For Nutrient Acquisition By Dominant Members of the Human Gut Microbiota. Nature V. 541 407 2017.
ISSN: ESSN 1476-4687
PubMed: 28077872
DOI: 10.1038/NATURE20828