Calcium in PDB 1f4n: C2 Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold.

The structure of C2 Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold., PDB code: 1f4n 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)	40.82 / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	82.617, 36.488, 47.727, 90.00, 121.21, 90.00
R / Rfree (%)	20.4 / 23.7

The binding sites of Calcium atom in the C2 Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold. (pdb code 1f4n). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the C2 Crystal Structure of ALA2ILE2-6, A Version of Rop with A Repacked Hydrophobic Core and A New Fold., PDB code: 1f4n:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the C2 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 C2 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:Ca101 b:26.2 occ:1.00 O A:HOH147 2.0 37.4 1.0 OD1 A:ASP58 2.1 25.3 1.0 O A:PHE56 2.3 19.7 1.0 O A:HOH135 2.3 26.4 1.0 O A:HOH136 2.5 25.9 1.0 CG A:ASP58 3.3 21.0 1.0 C A:PHE56 3.5 22.7 1.0 N A:ASP58 3.9 33.0 1.0 OD2 A:ASP58 4.0 23.1 1.0 C A:GLY57 4.1 31.3 1.0 CA A:CA102 4.1 25.7 1.0 CA A:ASP58 4.2 35.8 1.0 CA A:PHE56 4.4 18.9 1.0 CB A:ASP58 4.4 30.2 1.0 N A:PHE56 4.4 18.0 1.0 N A:GLY57 4.4 23.1 1.0 CA A:GLY57 4.5 26.8 1.0 O A:GLY57 4.6 32.0 1.0 C A:ARG55 4.6 20.7 1.0 O A:ARG55 4.7 24.7 1.0 CB A:PHE56 4.7 17.3 1.0

Calcium binding site 2 out of 4 in the C2 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 C2 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:Ca102 b:25.7 occ:1.00 OD2 A:ASP58 2.3 23.1 1.0 O A:ALA54 2.4 18.3 1.0 CG A:ASP58 3.1 21.0 1.0 OD1 A:ASP58 3.3 25.3 1.0 C A:ALA54 3.6 16.9 1.0 CA A:ARG55 3.9 23.6 1.0 O A:HOH135 4.0 26.4 1.0 CA A:CA101 4.1 26.2 1.0 N A:ARG55 4.2 19.1 1.0 O A:HOH153 4.2 30.2 1.0 C A:ARG55 4.4 20.7 1.0 CB A:ASP58 4.6 30.2 1.0 CA A:ALA54 4.7 14.8 1.0 N A:PHE56 4.8 18.0 1.0 CB A:ARG55 5.0 27.6 1.0

Calcium binding site 3 out of 4 in the C2 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 C2 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:31.8 occ:1.00 O A:HOH108 2.2 20.1 1.0 O A:HOH138 2.3 30.9 1.0 O A:HOH148 2.4 39.5 1.0 O A:HOH137 2.4 20.4 1.0 O A:HOH139 2.5 23.9 1.0 OD2 A:ASP30 2.5 30.0 1.0 O A:HOH123 2.6 30.4 1.0 CG A:ASP30 3.5 31.5 1.0 CB A:ASP30 4.1 25.2 1.0 CA A:ASP30 4.1 23.6 1.0 OD1 A:ASP32 4.2 27.1 1.0 O A:HOH128 4.3 43.2 1.0 OD1 A:ASP30 4.3 31.8 1.0 O A:ASN27 4.3 21.3 1.0 O A:HOH118 4.6 35.5 1.0 N A:ASP30 5.0 21.6 1.0

Calcium binding site 4 out of 4 in the C2 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 C2 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 B:Ca104 b:3.9 occ:0.50 NE2 B:HIS42 2.1 12.4 1.0 OD1 B:ASP46 2.2 17.2 1.0 OD2 B:ASP46 2.2 12.0 1.0 CG B:ASP46 2.5 19.4 1.0 CE1 B:HIS42 2.9 14.8 1.0 CD2 B:HIS42 3.2 14.8 1.0 ND1 B:HIS42 4.0 12.3 1.0 CB B:ASP46 4.0 13.6 1.0 NH1 B:ARG16 4.1 12.1 1.0 CG B:HIS42 4.2 13.6 1.0 O B:HOH115 4.5 25.6 1.0 CD B:ARG16 4.6 23.2 1.0 CZ B:ARG16 4.7 20.1 1.0 O B:HIS42 4.8 9.4 1.0 NE B:ARG16 4.9 15.2 1.0 CA B:ASP46 4.9 14.0 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