Calcium in PDB 7x36: Crystal Structure of Hetero-Diels-Alderase Eupff

The structure of Crystal Structure of Hetero-Diels-Alderase Eupff, PDB code: 7x36 was solved by J.Zhou, J.Lu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.90 / 1.92
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	88.944, 76.526, 147.781, 90, 104.03, 90
R / Rfree (%)	20.4 / 24.5

The binding sites of Calcium atom in the Crystal Structure of Hetero-Diels-Alderase Eupff (pdb code 7x36). 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 Hetero-Diels-Alderase Eupff, PDB code: 7x36:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Crystal Structure of Hetero-Diels-Alderase Eupff


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 Hetero-Diels-Alderase Eupff within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:24.7 occ:1.00 OE1 A:GLN156 2.3 25.1 1.0 OE1 A:GLU50 2.4 24.6 1.0 O A:HOH582 2.5 19.7 1.0 O A:HOH556 2.5 24.9 1.0 O A:HOH719 2.5 26.3 1.0 OD1 A:ASP273 2.5 23.9 1.0 OD1 A:ASN225 2.6 16.9 1.0 O A:HOH659 3.0 19.1 1.0 CD A:GLN156 3.2 23.3 1.0 CG A:ASN225 3.6 22.2 1.0 CD A:GLU50 3.6 24.6 1.0 CG A:ASP273 3.6 22.4 1.0 ND2 A:ASN225 3.9 18.9 1.0 NE2 A:GLN156 3.9 24.9 1.0 OD2 A:ASP273 4.0 23.9 1.0 O A:HOH572 4.0 26.4 1.0 CG A:GLN156 4.1 25.6 1.0 OE2 A:GLU50 4.2 21.8 1.0 O A:ASP273 4.5 19.0 1.0 CG A:GLU50 4.6 21.7 1.0 O A:THR321 4.6 22.1 1.0 ND2 A:ASN51 4.7 16.4 1.0 O A:GLU50 4.7 24.3 1.0 C A:ASP273 4.8 24.1 1.0 CB A:ASP273 4.9 21.5 1.0 CB A:ASN225 4.9 20.9 1.0 CG2 A:ILE98 5.0 21.7 1.0 OD2 A:ASP274 5.0 19.1 1.0

Calcium binding site 2 out of 4 in the Crystal Structure of Hetero-Diels-Alderase Eupff


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 Hetero-Diels-Alderase Eupff within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca401 b:26.0 occ:1.00 O B:HOH573 2.3 28.1 1.0 OE1 B:GLN156 2.4 23.3 1.0 O B:HOH710 2.4 23.8 1.0 OE1 B:GLU50 2.4 21.2 1.0 OD1 B:ASP273 2.4 24.0 1.0 O B:HOH535 2.5 21.2 1.0 OD1 B:ASN225 2.6 28.4 1.0 O B:HOH584 3.1 23.6 1.0 CD B:GLN156 3.3 20.4 1.0 CG B:ASP273 3.5 25.8 1.0 CG B:ASN225 3.5 23.9 1.0 CD B:GLU50 3.6 22.0 1.0 O B:HOH553 3.8 29.2 1.0 ND2 B:ASN225 3.8 25.6 1.0 OD2 B:ASP273 3.9 27.2 1.0 NE2 B:GLN156 4.0 20.3 1.0 CG B:GLN156 4.2 22.3 1.0 OE2 B:GLU50 4.2 19.2 1.0 O B:ASP273 4.5 25.6 1.0 O B:THR321 4.6 20.6 1.0 CG B:GLU50 4.7 20.7 1.0 O B:GLU50 4.7 25.1 1.0 ND2 B:ASN51 4.7 22.3 1.0 C B:ASP273 4.7 23.3 1.0 CB B:ASP273 4.7 19.8 1.0 CG2 B:ILE98 4.8 23.5 1.0 OD2 B:ASP274 4.8 23.7 1.0 CB B:ASN225 4.9 25.1 1.0 CA B:ASP273 4.9 20.6 1.0

Calcium binding site 3 out of 4 in the Crystal Structure of Hetero-Diels-Alderase Eupff


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 Hetero-Diels-Alderase Eupff within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca404 b:26.9 occ:1.00 O C:HOH619 2.3 23.7 1.0 OD1 C:ASP273 2.4 22.0 1.0 OE1 C:GLN156 2.4 24.4 1.0 O C:HOH662 2.5 26.7 1.0 OD1 C:ASN225 2.5 24.7 1.0 O C:HOH610 2.5 22.1 1.0 OE1 C:GLU50 2.5 26.5 1.0 O C:HOH564 3.1 23.9 1.0 CD C:GLN156 3.3 21.2 1.0 CG C:ASN225 3.5 22.5 1.0 CG C:ASP273 3.5 26.1 1.0 CD C:GLU50 3.7 25.8 1.0 O C:HOH515 3.8 24.7 1.0 ND2 C:ASN225 3.9 20.8 1.0 OD2 C:ASP273 4.0 22.7 1.0 CG C:GLN156 4.0 18.4 1.0 NE2 C:GLN156 4.1 21.1 1.0 OE2 C:GLU50 4.2 25.5 1.0 O C:ASP273 4.5 21.1 1.0 ND2 C:ASN51 4.6 21.3 1.0 O C:THR321 4.6 22.3 1.0 O C:GLU50 4.7 24.5 1.0 C C:ASP273 4.7 21.6 1.0 CB C:ASP273 4.7 25.6 1.0 CG C:GLU50 4.8 25.3 1.0 CB C:ASN225 4.8 20.9 1.0 CG2 C:ILE98 4.9 25.8 1.0 CA C:ASP273 4.9 21.7 1.0 OD2 C:ASP274 5.0 25.1 1.0

Calcium binding site 4 out of 4 in the Crystal Structure of Hetero-Diels-Alderase Eupff


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 Hetero-Diels-Alderase Eupff within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca401 b:28.8 occ:1.00 OD1 D:ASP273 2.3 26.7 1.0 O D:HOH604 2.3 29.5 1.0 O D:HOH557 2.4 30.5 1.0 O D:HOH618 2.4 26.4 1.0 OE1 D:GLU50 2.5 25.1 1.0 OE1 D:GLN156 2.6 30.1 1.0 OD1 D:ASN225 2.7 25.3 1.0 O D:HOH624 3.1 24.9 1.0 CG D:ASP273 3.4 28.6 1.0 CD D:GLN156 3.5 25.6 1.0 CD D:GLU50 3.5 29.0 1.0 CG D:ASN225 3.6 26.7 1.0 O D:HOH518 3.8 25.9 1.0 OD2 D:ASP273 3.9 26.2 1.0 ND2 D:ASN225 3.9 26.9 1.0 OE2 D:GLU50 4.1 21.2 1.0 CG D:GLN156 4.2 27.5 1.0 NE2 D:GLN156 4.3 24.5 1.0 O D:ASP273 4.4 23.1 1.0 O D:THR321 4.5 23.2 1.0 ND2 D:ASN51 4.6 25.5 1.0 CB D:ASP273 4.7 26.9 1.0 O D:GLU50 4.7 28.7 1.0 C D:ASP273 4.7 22.1 1.0 CG D:GLU50 4.7 27.6 1.0 CA D:ASP273 4.9 23.5 1.0 CG2 D:ILE98 4.9 25.4 1.0 CB D:ASN225 4.9 21.5 1.0

J.Zhou, J.Lu. Calcium-Dependent Glycosylated Enzyme in the Tandem Hetero-Diels-Alder Reaction To Be Published.