Calcium in PDB 1f4m: P3(2) Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold.

The structure of P3(2) Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold., PDB code: 1f4m was solved by M.A.Willis, B.Bishop, L.Regan, A.T.Brunger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.66 / 2.25
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	73.092, 73.092, 65.921, 90.00, 90.00, 120.00
R / Rfree (%)	23.3 / 28.2

The binding sites of Calcium atom in the P3(2) Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold. (pdb code 1f4m). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 6 binding sites of Calcium where determined in the P3(2) Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold., PDB code: 1f4m:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6;

Calcium binding site 1 out of 6 in the P3(2) Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of P3(2) Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca103 b:24.4 occ:1.00 O A:HOH110 2.2 27.4 1.0 O A:HOH108 2.3 24.9 1.0 OE1 A:GLU39 2.3 20.9 1.0 OD1 A:ASP43 2.4 23.6 1.0 O A:HOH109 2.4 16.3 1.0 O A:HOH111 2.5 24.5 1.0 OD2 A:ASP43 2.5 23.4 1.0 CG A:ASP43 2.8 26.4 1.0 CD A:GLU39 3.4 25.7 1.0 CG A:GLU39 3.9 27.6 1.0 O A:HOH114 4.2 27.7 1.0 CB A:ASP43 4.2 23.4 1.0 ND1 A:HIS42 4.4 24.6 1.0 OE2 A:GLU39 4.5 27.7 1.0 O A:HOH130 4.7 37.2 1.0 O A:HOH121 4.7 34.2 1.0 CE1 A:HIS42 4.8 29.5 1.0 O A:GLU39 4.9 33.1 1.0

Calcium binding site 2 out of 6 in the P3(2) Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of P3(2) Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca104 b:29.1 occ:1.00 O A:HOH112 2.2 11.8 1.0 O A:HOH106 2.2 21.2 1.0 O A:HOH113 2.5 26.3 1.0 NH1 A:ARG16 4.4 13.4 1.0 OD1 A:ASP46 4.5 26.1 1.0 NH2 A:ARG50 4.5 44.6 1.0 OD2 A:ASP46 4.6 21.6 1.0 NE A:ARG50 4.9 44.8 1.0

Calcium binding site 3 out of 6 in the P3(2) Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of P3(2) Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold. within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca101 b:29.1 occ:1.00 OD1 C:ASP43 2.3 15.8 1.0 O C:HOH106 2.3 24.6 1.0 O C:HOH113 2.3 24.4 1.0 O C:HOH114 2.4 27.9 1.0 OE1 C:GLU39 2.4 26.4 1.0 OD2 C:ASP43 2.4 24.6 1.0 O C:HOH122 2.5 32.9 1.0 CG C:ASP43 2.7 18.1 1.0 CD C:GLU39 3.5 24.9 1.0 CG C:GLU39 3.9 19.7 1.0 CB C:ASP43 4.2 25.7 1.0 O C:HOH110 4.3 41.0 1.0 ND1 C:HIS42 4.4 27.4 1.0 O C:HOH120 4.5 30.0 1.0 O C:GLU39 4.5 30.7 1.0 OE2 C:GLU39 4.6 22.9 1.0 CE1 C:HIS42 4.8 35.9 1.0 CA C:ASP43 4.9 21.3 1.0

Calcium binding site 4 out of 6 in the P3(2) Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of P3(2) Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold. within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca102 b:34.8 occ:1.00 O C:HOH108 2.4 33.7 1.0 O C:HOH107 2.5 24.5 1.0 O C:HOH111 2.5 36.4 1.0 O C:HOH121 2.7 21.1 1.0 NH1 C:ARG16 4.2 18.7 1.0 O C:HOH109 4.3 44.3 1.0 OD2 C:ASP46 4.5 31.8 1.0 OD1 C:ASP46 4.6 33.3 1.0 O C:HOH129 4.7 38.1 1.0 NH2 C:ARG50 4.9 55.6 1.0 CG C:ASP46 5.0 36.3 1.0 NE C:ARG50 5.0 53.6 1.0

Calcium binding site 5 out of 6 in the P3(2) Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of P3(2) Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold. within 5.0Å range: probe atom residue distance (Å) B Occ E:Ca105 b:36.8 occ:1.00 O E:HOH108 2.2 41.5 1.0 OD1 E:ASP43 2.3 38.4 1.0 OE1 E:GLU39 2.3 48.7 1.0 O E:HOH109 2.3 24.7 1.0 OD2 E:ASP43 2.6 43.2 1.0 CG E:ASP43 2.7 43.7 1.0 CD E:GLU39 3.3 50.5 1.0 CG E:GLU39 3.6 41.6 1.0 CB E:ASP43 4.2 41.8 1.0 ND1 E:HIS42 4.4 31.1 1.0 OE2 E:GLU39 4.4 53.6 1.0 O E:HOH107 4.6 39.3 1.0 O E:GLU39 4.7 41.3 1.0 CE1 E:HIS42 4.8 35.5 1.0

Calcium binding site 6 out of 6 in the P3(2) Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of P3(2) Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold. within 5.0Å range: probe atom residue distance (Å) B Occ E:Ca106 b:40.1 occ:1.00 O E:HOH110 2.3 44.1 1.0 NH2 E:ARG50 4.2 70.0 1.0 NH1 E:ARG16 4.3 30.6 1.0 OD1 E:ASP46 4.6 37.1 1.0 NE E:ARG50 4.6 64.6 1.0 OD2 E:ASP46 4.6 41.1 1.0 CZ E:ARG50 4.8 70.3 1.0

M.A.Willis, B.Bishop, L.Regan, A.T.Brunger. Dramatic Structural and Thermodynamic Consequences of Repacking A Protein'S Hydrophobic Core. Structure Fold.Des. V. 8 1319 2000.
ISSN: ISSN 0969-2126
PubMed: 11188696
DOI: 10.1016/S0969-2126(00)00544-X