Calcium in PDB 6ocx: Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109

The structure of Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109, PDB code: 6ocx was solved by A.C.Puhl, A.S.Godoy, K.Pearce, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.64 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	75.866, 33.035, 162.402, 90.00, 99.85, 90.00
R / Rfree (%)	21.2 / 24.6

The binding sites of Calcium atom in the Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109 (pdb code 6ocx). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 8 binding sites of Calcium where determined in the Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109, PDB code: 6ocx:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Calcium binding site 1 out of 8 in the Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca201 b:27.5 occ:1.00 OD1 A:ASP118 2.1 52.9 1.0 O A:HOH334 2.1 44.7 1.0 O A:THR122 2.3 27.0 1.0 OD1 A:ASP120 2.3 39.5 1.0 OD1 A:ASP116 2.4 36.2 1.0 OD2 A:ASP127 2.4 38.2 1.0 CG A:ASP118 3.2 55.1 1.0 CG A:ASP120 3.2 42.6 1.0 CG A:ASP127 3.3 33.9 1.0 CG A:ASP116 3.5 36.6 1.0 OD1 A:ASP127 3.5 34.6 1.0 C A:THR122 3.5 28.6 1.0 OD2 A:ASP118 3.5 65.0 1.0 OD2 A:ASP120 3.6 50.2 1.0 OD2 A:ASP116 4.1 38.6 1.0 N A:THR122 4.2 29.5 1.0 N A:ASP120 4.4 35.3 1.0 CA A:LEU123 4.4 22.6 1.0 N A:LEU123 4.4 23.5 1.0 N A:ASN124 4.4 24.7 1.0 CA A:THR122 4.4 28.6 1.0 OG1 A:THR122 4.5 48.0 1.0 CA A:ASP116 4.5 25.2 1.0 N A:ASP118 4.5 33.2 1.0 O A:HOH332 4.5 50.6 1.0 CB A:ASP118 4.5 38.9 1.0 CB A:ASP120 4.5 35.4 1.0 CB A:ASP116 4.5 27.9 1.0 OD1 A:ASN124 4.6 29.6 1.0 CB A:ASP127 4.7 19.9 1.0 C A:ASP116 4.7 29.6 1.0 N A:ASP119 4.8 38.4 1.0 CA A:ASP120 4.9 34.2 1.0 CA A:ASP118 4.9 35.8 1.0 C A:LEU123 4.9 27.1 1.0 CG A:ASN124 4.9 48.2 1.0 N A:GLY121 4.9 32.7 1.0 N A:PHE117 5.0 27.0 1.0

Calcium binding site 2 out of 8 in the Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca202 b:32.6 occ:1.00 OD1 A:ASP165 2.3 56.3 1.0 OD1 A:ASP163 2.3 54.5 1.0 O A:THR167 2.3 28.5 1.0 OD1 A:ASP161 2.3 50.2 1.0 OE1 A:GLU172 2.4 31.4 1.0 O A:HOH301 2.6 52.5 1.0 OE2 A:GLU172 2.6 33.1 1.0 CD A:GLU172 2.8 35.8 1.0 CG A:ASP163 2.9 59.7 1.0 OD2 A:ASP163 2.9 71.8 1.0 CG A:ASP165 3.1 59.8 1.0 OD2 A:ASP165 3.3 68.9 1.0 CG A:ASP161 3.5 48.6 1.0 C A:THR167 3.5 29.8 1.0 CB A:ASP163 4.3 51.1 1.0 CB A:ASP161 4.3 36.4 1.0 OD2 A:ASP161 4.3 56.2 1.0 N A:THR167 4.3 32.0 1.0 CG A:GLU172 4.3 29.9 1.0 N A:ASP165 4.4 49.1 1.0 OG1 A:THR167 4.4 51.2 1.0 CB A:ASP165 4.4 49.8 1.0 CA A:ASP161 4.4 34.7 1.0 N A:ILE168 4.4 21.4 1.0 CA A:ILE168 4.4 19.6 1.0 N A:ASN169 4.4 24.7 1.0 CA A:THR167 4.4 29.6 1.0 N A:ASP163 4.6 47.6 1.0 C A:ASP161 4.7 42.5 1.0 ND2 A:ASN169 4.8 48.1 1.0 CA A:ASP163 4.8 49.2 1.0 N A:ARG164 4.8 50.4 1.0 CA A:ASP165 4.8 47.5 1.0 C A:ILE168 4.9 25.7 1.0 N A:ILE162 4.9 42.8 1.0 CG A:ASN169 4.9 51.2 1.0 C A:ASP163 5.0 54.9 1.0

Calcium binding site 3 out of 8 in the Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca201 b:33.7 occ:1.00 OD1 B:ASP118 2.1 50.3 1.0 O B:HOH325 2.2 41.4 1.0 OD2 B:ASP127 2.2 39.5 1.0 O B:THR122 2.3 34.5 1.0 OD1 B:ASP116 2.4 43.2 1.0 OD1 B:ASP120 2.4 49.4 1.0 CG B:ASP118 3.2 54.0 1.0 CG B:ASP120 3.2 52.0 1.0 CG B:ASP127 3.3 37.5 1.0 OD2 B:ASP120 3.5 61.0 1.0 C B:THR122 3.5 36.1 1.0 OD2 B:ASP118 3.5 62.2 1.0 CG B:ASP116 3.6 41.7 1.0 OD1 B:ASP127 3.6 38.8 1.0 OD2 B:ASP116 4.3 44.6 1.0 N B:THR122 4.3 38.5 1.0 CA B:LEU123 4.3 29.2 1.0 N B:ASN124 4.4 29.6 1.0 N B:LEU123 4.4 30.6 1.0 N B:ASP120 4.4 43.0 1.0 N B:ASP118 4.4 40.1 1.0 CA B:THR122 4.5 37.3 1.0 CB B:ASP118 4.5 44.5 1.0 CA B:ASP116 4.5 29.2 1.0 CB B:ASP120 4.5 44.3 1.0 OD1 B:ASN124 4.5 44.2 1.0 OG1 B:THR122 4.5 60.5 1.0 CB B:ASP116 4.5 31.3 1.0 CB B:ASP127 4.6 27.1 1.0 C B:ASP116 4.7 33.8 1.0 N B:ASP119 4.8 44.6 1.0 CA B:ASP118 4.8 41.9 1.0 CG B:ASN124 4.8 53.9 1.0 C B:LEU123 4.8 32.9 1.0 CA B:ASP120 4.9 42.3 1.0 N B:PHE117 4.9 31.4 1.0 N B:GLY121 5.0 39.5 1.0 C B:ASP118 5.0 47.7 1.0

Calcium binding site 4 out of 8 in the Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca202 b:36.8 occ:1.00 OD1 B:ASP161 2.2 51.2 1.0 OD1 B:ASP165 2.3 58.9 1.0 O B:THR167 2.3 30.3 1.0 OD1 B:ASP163 2.4 56.1 1.0 OE1 B:GLU172 2.5 32.9 1.0 OE2 B:GLU172 2.6 40.7 1.0 CD B:GLU172 2.9 43.6 1.0 CG B:ASP165 3.2 61.2 1.0 CG B:ASP161 3.3 51.1 1.0 CG B:ASP163 3.4 60.4 1.0 C B:THR167 3.5 32.6 1.0 OD2 B:ASP165 3.7 71.9 1.0 OD2 B:ASP163 3.8 70.4 1.0 OD2 B:ASP161 4.1 55.4 1.0 CB B:ASP161 4.2 40.6 1.0 N B:THR167 4.3 35.0 1.0 CA B:ASP161 4.3 39.4 1.0 N B:ASP165 4.4 48.5 1.0 CG B:GLU172 4.4 28.4 1.0 N B:ILE168 4.4 27.6 1.0 CB B:ASP165 4.4 50.0 1.0 N B:ASP163 4.4 49.0 1.0 CA B:ILE168 4.4 26.6 1.0 CA B:THR167 4.5 32.0 1.0 N B:ASN169 4.5 30.0 1.0 OG1 B:THR167 4.6 45.6 1.0 CB B:ASP163 4.6 52.8 1.0 N B:ARG164 4.7 50.8 1.0 C B:ASP161 4.7 47.3 1.0 ND2 B:ASN169 4.7 52.0 1.0 N B:ILE162 4.7 45.3 1.0 CA B:ASP163 4.8 50.5 1.0 CA B:ASP165 4.8 47.8 1.0 C B:ILE168 4.9 31.8 1.0 C B:ASP163 4.9 54.7 1.0 CG B:ASN169 5.0 56.5 1.0

Calcium binding site 5 out of 8 in the Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109 within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca201 b:34.8 occ:1.00 OD1 C:ASP120 2.1 54.2 1.0 OD1 C:ASP118 2.2 60.1 1.0 OD1 C:ASP116 2.3 46.4 1.0 O C:THR122 2.3 37.5 1.0 OD2 C:ASP127 2.3 45.8 1.0 CG C:ASP120 3.1 57.0 1.0 CG C:ASP127 3.2 41.2 1.0 CG C:ASP118 3.2 61.7 1.0 OD1 C:ASP127 3.3 42.5 1.0 CG C:ASP116 3.5 44.6 1.0 OD2 C:ASP118 3.5 73.5 1.0 C C:THR122 3.5 37.9 1.0 OD2 C:ASP120 3.7 65.0 1.0 OD2 C:ASP116 4.2 45.1 1.0 N C:ASP120 4.3 45.0 1.0 N C:THR122 4.3 37.9 1.0 CB C:ASP120 4.3 46.8 1.0 CA C:LEU123 4.4 29.4 1.0 OG1 C:THR122 4.4 50.5 1.0 N C:ASN124 4.4 28.7 1.0 N C:LEU123 4.4 30.8 1.0 CB C:ASP116 4.4 35.3 1.0 CA C:THR122 4.5 37.0 1.0 CB C:ASP118 4.5 47.5 1.0 CA C:ASP116 4.5 33.5 1.0 CB C:ASP127 4.5 28.9 1.0 N C:ASP118 4.5 42.7 1.0 OD1 C:ASN124 4.6 41.1 1.0 CA C:ASP120 4.7 44.6 1.0 C C:ASP116 4.7 38.3 1.0 N C:ASP119 4.8 47.1 1.0 N C:GLY121 4.9 40.7 1.0 C C:LEU123 4.9 32.1 1.0 CG C:ASN124 4.9 53.7 1.0 CA C:ASP118 4.9 44.6 1.0 C C:ASP120 4.9 46.4 1.0 N C:PHE117 5.0 35.7 1.0

Calcium binding site 6 out of 8 in the Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109 within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca202 b:35.4 occ:1.00 OD1 C:ASP161 2.1 39.1 1.0 OD1 C:ASP165 2.3 54.3 1.0 O C:THR167 2.3 31.4 1.0 OD1 C:ASP163 2.4 62.5 1.0 OE1 C:GLU172 2.5 33.8 1.0 OE2 C:GLU172 2.6 38.0 1.0 CD C:GLU172 2.9 46.2 1.0 CG C:ASP165 3.0 58.4 1.0 CG C:ASP163 3.0 65.6 1.0 OD2 C:ASP163 3.0 76.9 1.0 OD2 C:ASP165 3.2 67.2 1.0 CG C:ASP161 3.2 42.1 1.0 C C:THR167 3.5 33.3 1.0 OD2 C:ASP161 4.0 45.8 1.0 OG1 C:THR167 4.1 44.6 1.0 CB C:ASP161 4.2 40.4 1.0 N C:THR167 4.3 35.2 1.0 CB C:ASP165 4.3 51.5 1.0 N C:ILE168 4.4 28.1 1.0 CB C:ASP163 4.4 53.5 1.0 CA C:ILE168 4.4 27.0 1.0 N C:ASP165 4.4 50.4 1.0 CA C:ASP161 4.4 39.6 1.0 CA C:THR167 4.4 32.9 1.0 CG C:GLU172 4.4 37.7 1.0 N C:ASN169 4.5 29.8 1.0 N C:ASP163 4.5 50.2 1.0 C C:ASP161 4.8 46.0 1.0 N C:ARG164 4.8 52.3 1.0 CA C:ASP163 4.8 51.5 1.0 N C:ILE162 4.8 43.5 1.0 CA C:ASP165 4.8 49.5 1.0 CB C:THR167 4.9 40.2 1.0 C C:ILE168 4.9 31.4 1.0 ND2 C:ASN169 5.0 42.4 1.0 N C:GLY166 5.0 44.0 1.0

Calcium binding site 7 out of 8 in the Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109 within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca201 b:25.0 occ:1.00 OD1 D:ASP118 2.1 50.5 1.0 O D:THR122 2.2 25.2 1.0 OD1 D:ASP116 2.3 30.4 1.0 OD1 D:ASP120 2.4 44.5 1.0 OD2 D:ASP127 2.4 32.4 1.0 CG D:ASP118 3.2 52.6 1.0 CG D:ASP120 3.3 47.6 1.0 CG D:ASP127 3.3 31.8 1.0 CG D:ASP116 3.4 34.3 1.0 C D:THR122 3.5 27.1 1.0 OD2 D:ASP118 3.6 65.4 1.0 OD1 D:ASP127 3.6 32.6 1.0 OD2 D:ASP120 3.7 54.9 1.0 OD2 D:ASP116 4.1 42.2 1.0 N D:THR122 4.2 28.5 1.0 N D:ASP120 4.3 37.3 1.0 N D:LEU123 4.3 22.5 1.0 CA D:LEU123 4.4 21.5 1.0 CA D:THR122 4.4 26.9 1.0 CB D:ASP116 4.4 24.1 1.0 OG1 D:THR122 4.5 42.6 1.0 N D:ASN124 4.5 21.8 1.0 N D:ASP118 4.5 34.0 1.0 CB D:ASP120 4.5 37.6 1.0 CA D:ASP116 4.5 22.0 1.0 O D:HOH366 4.5 60.2 1.0 CB D:ASP118 4.5 38.0 1.0 OD1 D:ASN124 4.7 31.6 1.0 CB D:ASP127 4.7 22.0 1.0 C D:ASP116 4.7 27.1 1.0 N D:GLY121 4.7 30.8 1.0 N D:ASP119 4.7 39.8 1.0 CA D:ASP120 4.7 35.6 1.0 CA D:ASP118 4.9 35.1 1.0 C D:LEU123 4.9 25.5 1.0 N D:PHE117 4.9 24.5 1.0 C D:ASP120 4.9 36.5 1.0 CG D:ASN124 5.0 47.3 1.0 C D:ASP118 5.0 42.2 1.0

Calcium binding site 8 out of 8 in the Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of Structure of Human CIB1 in Complex with Peptide Inhibitor UNC10245109 within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca202 b:27.2 occ:1.00 OD1 D:ASP161 2.2 41.2 1.0 O D:THR167 2.4 25.2 1.0 OD1 D:ASP165 2.4 46.2 1.0 OD1 D:ASP163 2.5 47.6 1.0 OE1 D:GLU172 2.5 31.4 1.0 OE2 D:GLU172 2.6 33.8 1.0 CD D:GLU172 2.9 34.9 1.0 CG D:ASP163 3.1 55.8 1.0 OD2 D:ASP163 3.1 60.0 1.0 CG D:ASP165 3.2 50.5 1.0 CG D:ASP161 3.3 39.6 1.0 C D:THR167 3.5 26.4 1.0 OD2 D:ASP165 3.5 58.8 1.0 OD2 D:ASP161 4.0 40.6 1.0 OG1 D:THR167 4.2 42.7 1.0 CB D:ASP161 4.2 32.3 1.0 N D:THR167 4.3 27.6 1.0 N D:ILE168 4.4 19.1 1.0 CA D:ASP161 4.4 31.3 1.0 CA D:ILE168 4.4 18.4 1.0 N D:ASP165 4.4 42.5 1.0 CG D:GLU172 4.4 29.6 1.0 CB D:ASP163 4.4 45.6 1.0 N D:ASP163 4.5 42.4 1.0 N D:ASN169 4.5 22.0 1.0 CA D:THR167 4.5 25.4 1.0 CB D:ASP165 4.5 42.9 1.0 C D:ASP161 4.7 37.9 1.0 N D:ILE162 4.8 36.9 1.0 CA D:ASP163 4.8 43.7 1.0 N D:ARG164 4.8 46.2 1.0 ND2 D:ASN169 4.9 34.8 1.0 C D:ILE168 4.9 23.1 1.0 CA D:ASP165 4.9 41.1 1.0 O D:HOH341 4.9 42.5 1.0 C D:ASP163 4.9 49.7 1.0 CB D:THR167 5.0 39.1 1.0

A.C.Puhl, A.S.Godoy, K.Pearce. Structure of CIB1 in Complex with Peptide Inhibitor To Be Published.