Calcium in PDB 1irj: Crystal Structure of the MRP14 Complexed with Chaps

The structure of Crystal Structure of the MRP14 Complexed with Chaps, PDB code: 1irj was solved by H.Itou, M.Yao, N.Watanabe, J.Nishihira, I.Tanaka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.590, 178.440, 61.230, 90.00, 113.17, 90.00
R / Rfree (%)	24.5 / 27.4

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>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Calcium atom in the Crystal Structure of the MRP14 Complexed with Chaps (pdb code 1irj). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 16 binding sites of Calcium where determined in the Crystal Structure of the MRP14 Complexed with Chaps, PDB code: 1irj:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Calcium binding site 1 out of 16 in the Crystal Structure of the MRP14 Complexed with Chaps


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 MRP14 Complexed with Chaps within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca187 b:33.3 occ:1.00 O A:LEU26 2.3 39.6 1.0 OE1 A:GLU36 2.3 32.0 1.0 O A:HIS28 2.3 30.4 1.0 O A:THR31 2.4 31.1 1.0 O A:SER23 2.4 38.5 1.0 O A:HOH190 2.4 27.2 1.0 OE2 A:GLU36 2.5 33.2 1.0 CD A:GLU36 2.8 29.7 1.0 C A:SER23 3.4 40.0 1.0 C A:LEU26 3.5 39.9 1.0 C A:HIS28 3.5 34.8 1.0 C A:THR31 3.6 28.9 1.0 CA A:SER23 3.9 38.6 1.0 C A:GLY27 4.0 35.6 1.0 N A:HIS28 4.1 32.2 1.0 N A:LEU26 4.1 39.4 1.0 O A:GLY27 4.2 33.4 1.0 CG A:GLU36 4.3 30.4 1.0 N A:THR31 4.4 33.0 1.0 CA A:LEU26 4.4 38.1 1.0 CA A:HIS28 4.4 35.6 1.0 CA A:LEU32 4.4 29.5 1.0 N A:PRO29 4.4 36.2 1.0 N A:LEU32 4.4 28.4 1.0 N A:GLY27 4.4 41.7 1.0 CB A:SER23 4.4 35.2 1.0 ND2 A:ASN33 4.4 35.5 1.0 CA A:GLY27 4.5 35.7 1.0 N A:ASN33 4.5 28.3 1.0 OG1 A:THR31 4.5 33.7 1.0 CA A:PRO29 4.5 37.9 1.0 CA A:THR31 4.5 32.5 1.0 N A:VAL24 4.6 40.1 1.0 C A:PRO29 4.7 38.0 1.0 NE2 A:GLN73 4.8 48.5 1.0 O A:TYR22 4.8 37.5 1.0 C A:LEU32 4.8 31.2 1.0 O A:PRO29 4.9 41.9 1.0 N A:LYS25 4.9 38.6 1.0 C A:VAL24 5.0 37.9 1.0 CG A:ASN33 5.0 32.0 1.0 CA A:VAL24 5.0 38.9 1.0 CB A:HIS28 5.0 39.5 1.0

Calcium binding site 2 out of 16 in the Crystal Structure of the MRP14 Complexed with Chaps


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 MRP14 Complexed with Chaps within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca188 b:30.1 occ:1.00 O A:HOH207 2.1 32.6 1.0 O A:GLN73 2.2 31.5 1.0 OD1 A:ASP67 2.2 27.9 1.0 OD1 A:ASN69 2.4 34.7 1.0 OE1 A:GLU78 2.5 27.6 1.0 OD1 A:ASP71 2.5 28.8 1.0 OE2 A:GLU78 2.6 34.1 1.0 CD A:GLU78 2.9 36.1 1.0 CG A:ASP71 3.3 32.9 1.0 CG A:ASP67 3.3 28.9 1.0 C A:GLN73 3.4 32.4 1.0 CG A:ASN69 3.4 34.6 1.0 OD2 A:ASP71 3.6 29.8 1.0 ND2 A:ASN69 3.8 40.3 1.0 N A:GLN73 4.0 31.9 1.0 OD2 A:ASP67 4.1 32.7 1.0 N A:ASP71 4.1 35.4 1.0 CA A:GLN73 4.2 34.9 1.0 CA A:ASP67 4.2 37.3 1.0 CB A:ASP67 4.3 31.4 1.0 N A:LEU74 4.3 33.9 1.0 CG A:GLU78 4.4 29.9 1.0 CA A:LEU74 4.4 31.8 1.0 N A:ASN69 4.4 40.8 1.0 CB A:ASP71 4.5 32.8 1.0 CB A:GLN73 4.5 38.4 1.0 C A:ASP67 4.5 40.0 1.0 N A:ALA70 4.6 38.8 1.0 N A:SER75 4.6 29.5 1.0 CB A:ASN69 4.7 39.1 1.0 CA A:ASP71 4.7 32.4 1.0 N A:THR68 4.7 40.0 1.0 N A:LYS72 4.8 33.0 1.0 C A:ASN69 4.8 39.6 1.0 C A:ASP71 4.9 32.2 1.0 CA A:ASN69 4.9 40.2 1.0 CD2 A:LEU74 5.0 26.0 1.0

Calcium binding site 3 out of 16 in the Crystal Structure of the MRP14 Complexed with Chaps


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 MRP14 Complexed with Chaps within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca187 b:34.4 occ:1.00 OE2 B:GLU36 2.3 31.4 1.0 O B:THR31 2.4 33.4 1.0 O B:HIS28 2.4 40.8 1.0 OE1 B:GLU36 2.4 33.5 1.0 O B:SER23 2.4 33.7 1.0 O B:HOH192 2.5 32.8 1.0 O B:LEU26 2.5 43.8 1.0 CD B:GLU36 2.7 31.9 1.0 C B:SER23 3.4 34.4 1.0 C B:HIS28 3.5 42.6 1.0 C B:THR31 3.6 32.9 1.0 C B:LEU26 3.7 45.0 1.0 CA B:SER23 3.8 34.2 1.0 N B:LEU26 4.2 42.1 1.0 CG B:GLU36 4.2 31.7 1.0 N B:HIS28 4.2 42.4 1.0 C B:GLY27 4.3 41.5 1.0 CB B:SER23 4.3 30.8 1.0 CA B:LEU32 4.4 32.3 1.0 N B:LEU32 4.4 33.2 1.0 CA B:HIS28 4.4 42.4 1.0 N B:ASN33 4.4 29.5 1.0 CA B:LEU26 4.4 43.9 1.0 N B:PRO29 4.4 40.9 1.0 N B:THR31 4.4 37.2 1.0 N B:VAL24 4.5 36.3 1.0 OG1 B:THR31 4.5 36.3 1.0 O B:GLY27 4.5 41.4 1.0 CA B:THR31 4.6 35.1 1.0 CA B:PRO29 4.6 39.5 1.0 N B:GLY27 4.7 44.6 1.0 C B:PRO29 4.7 37.6 1.0 C B:LEU32 4.7 32.6 1.0 O B:TYR22 4.8 34.8 1.0 CA B:GLY27 4.8 42.3 1.0 O B:PRO29 4.9 37.4 1.0 CB B:LEU26 4.9 44.9 1.0 CA B:VAL24 4.9 37.8 1.0 N B:LYS25 4.9 37.4 1.0 C B:VAL24 5.0 38.1 1.0 CB B:HIS28 5.0 45.9 1.0

Calcium binding site 4 out of 16 in the Crystal Structure of the MRP14 Complexed with Chaps


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 MRP14 Complexed with Chaps within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca188 b:31.6 occ:1.00 OD1 B:ASP67 2.2 28.7 1.0 O B:GLN73 2.2 31.0 1.0 O B:HOH204 2.3 41.2 1.0 OE1 B:GLU78 2.3 35.9 1.0 OD1 B:ASP71 2.3 37.3 1.0 OD1 B:ASN69 2.5 38.5 1.0 OE2 B:GLU78 2.6 33.8 1.0 CD B:GLU78 2.8 29.8 1.0 CG B:ASP71 3.3 38.4 1.0 CG B:ASP67 3.4 32.7 1.0 C B:GLN73 3.4 34.3 1.0 CG B:ASN69 3.5 37.8 1.0 OD2 B:ASP71 3.8 36.7 1.0 ND2 B:ASN69 3.9 40.5 1.0 OD2 B:ASP67 4.1 29.9 1.0 N B:GLN73 4.1 35.5 1.0 N B:ASP71 4.2 38.6 1.0 CA B:ASP67 4.2 32.6 1.0 CA B:GLN73 4.3 37.0 1.0 CB B:ASP67 4.3 27.2 1.0 CA B:LEU74 4.3 30.4 1.0 CG B:GLU78 4.3 30.2 1.0 N B:LEU74 4.3 31.9 1.0 N B:ASN69 4.5 41.6 1.0 C B:ASP67 4.5 32.8 1.0 CB B:ASP71 4.5 37.2 1.0 CB B:GLN73 4.6 38.8 1.0 N B:SER75 4.6 28.2 1.0 N B:ALA70 4.7 42.2 1.0 N B:THR68 4.7 33.7 1.0 CB B:ASN69 4.8 40.8 1.0 CA B:ASP71 4.8 36.1 1.0 N B:LYS72 4.9 36.0 1.0 C B:LEU74 4.9 31.2 1.0 C B:ASN69 5.0 42.5 1.0 CA B:ASN69 5.0 41.6 1.0 CD2 B:LEU74 5.0 25.8 1.0

Calcium binding site 5 out of 16 in the Crystal Structure of the MRP14 Complexed with Chaps


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Crystal Structure of the MRP14 Complexed with Chaps within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca187 b:36.5 occ:1.00 O C:HOH193 2.1 40.4 1.0 O C:SER23 2.2 29.2 1.0 O C:LEU26 2.4 41.6 1.0 O C:HIS28 2.4 40.2 1.0 OE2 C:GLU36 2.4 32.4 1.0 OE1 C:GLU36 2.4 33.9 1.0 O C:THR31 2.5 33.0 1.0 CD C:GLU36 2.7 32.7 1.0 C C:SER23 3.2 26.4 1.0 C C:HIS28 3.5 38.3 1.0 C C:LEU26 3.5 41.9 1.0 C C:THR31 3.7 39.4 1.0 CA C:SER23 3.8 31.3 1.0 N C:LEU26 4.1 35.8 1.0 N C:HIS28 4.2 41.8 1.0 C C:GLY27 4.2 39.4 1.0 CG C:GLU36 4.3 34.3 1.0 CA C:LEU26 4.3 39.2 1.0 N C:VAL24 4.4 28.7 1.0 N C:PRO29 4.4 39.9 1.0 CA C:HIS28 4.4 42.5 1.0 N C:THR31 4.4 40.2 1.0 O C:GLY27 4.4 39.7 1.0 CB C:SER23 4.5 28.0 1.0 CA C:LEU32 4.5 40.8 1.0 OG1 C:THR31 4.5 53.1 1.0 CA C:PRO29 4.5 40.9 1.0 N C:LEU32 4.5 40.7 1.0 N C:GLY27 4.6 40.5 1.0 N C:ASN33 4.6 43.9 1.0 CA C:THR31 4.6 40.1 1.0 O C:TYR22 4.7 36.3 1.0 CA C:GLY27 4.7 40.9 1.0 CA C:VAL24 4.7 30.9 1.0 C C:PRO29 4.7 40.4 1.0 C C:VAL24 4.7 32.9 1.0 N C:LYS25 4.8 33.1 1.0 CB C:LEU26 4.8 36.9 1.0 ND2 C:ASN33 4.8 45.9 1.0 C C:LEU32 5.0 44.7 1.0 CB C:HIS28 5.0 47.5 1.0

Calcium binding site 6 out of 16 in the Crystal Structure of the MRP14 Complexed with Chaps


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Crystal Structure of the MRP14 Complexed with Chaps within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca188 b:60.7 occ:1.00 O C:HOH194 2.1 47.4 1.0 O C:GLN73 2.5 59.0 1.0 OD1 C:ASN69 2.6 63.3 1.0 OE1 C:GLU78 2.6 56.8 1.0 OD1 C:ASP71 2.6 59.0 1.0 OD1 C:ASP67 2.6 62.3 1.0 OE2 C:GLU78 2.6 57.5 1.0 CD C:GLU78 2.9 57.2 1.0 CG C:ASP71 3.0 58.0 1.0 OD2 C:ASP71 3.1 57.2 1.0 ND2 C:ASN69 3.1 63.5 1.0 CG C:ASN69 3.1 63.2 1.0 C C:GLN73 3.5 57.0 1.0 CG C:ASP67 3.8 65.1 1.0 CB C:GLN73 4.2 62.0 1.0 CB C:ASP71 4.2 59.5 1.0 CA C:GLN73 4.3 59.0 1.0 N C:SER75 4.3 43.3 1.0 N C:LEU74 4.3 52.8 1.0 CG C:GLU78 4.4 52.4 1.0 N C:GLN73 4.4 60.4 1.0 OD2 C:ASP67 4.5 65.8 1.0 CA C:LEU74 4.5 48.9 1.0 CB C:ASN69 4.5 63.1 1.0 N C:ASP71 4.8 61.7 1.0 OG C:SER75 4.8 40.0 1.0 C C:LEU74 4.8 45.8 1.0 CB C:ASP67 4.9 64.4 1.0 CA C:ASP71 5.0 59.9 1.0

Calcium binding site 7 out of 16 in the Crystal Structure of the MRP14 Complexed with Chaps


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Crystal Structure of the MRP14 Complexed with Chaps within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca187 b:30.5 occ:1.00 O D:HOH409 2.1 29.9 1.0 O D:SER23 2.3 30.9 1.0 OE2 D:GLU36 2.3 25.4 1.0 OE1 D:GLU36 2.4 27.3 1.0 O D:THR31 2.4 31.8 1.0 O D:LEU26 2.5 46.3 1.0 O D:HIS28 2.5 43.1 1.0 CD D:GLU36 2.7 25.5 1.0 C D:SER23 3.3 32.9 1.0 C D:HIS28 3.5 43.0 1.0 C D:THR31 3.6 33.4 1.0 C D:LEU26 3.6 43.0 1.0 CA D:SER23 3.8 32.1 1.0 N D:HIS28 4.1 44.2 1.0 C D:GLY27 4.1 41.9 1.0 CG D:GLU36 4.2 24.8 1.0 N D:LEU26 4.3 37.8 1.0 N D:ASN33 4.4 27.3 1.0 CA D:HIS28 4.4 45.2 1.0 CB D:SER23 4.4 35.2 1.0 N D:VAL24 4.4 33.3 1.0 CA D:LEU32 4.4 31.8 1.0 N D:LEU32 4.4 32.6 1.0 N D:PRO29 4.4 41.0 1.0 O D:GLY27 4.4 40.1 1.0 OG1 D:THR31 4.4 35.3 1.0 N D:THR31 4.5 38.4 1.0 CA D:LEU26 4.5 38.4 1.0 CA D:PRO29 4.6 40.4 1.0 CA D:THR31 4.6 35.2 1.0 N D:GLY27 4.6 44.3 1.0 CA D:GLY27 4.6 44.0 1.0 NE2 D:GLN73 4.7 45.3 1.0 O D:TYR22 4.8 32.2 1.0 C D:PRO29 4.8 37.4 1.0 C D:LEU32 4.8 31.5 1.0 CA D:VAL24 4.8 38.5 1.0 C D:VAL24 4.9 39.0 1.0 CB D:LEU26 5.0 32.8 1.0

Calcium binding site 8 out of 16 in the Crystal Structure of the MRP14 Complexed with Chaps


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of Crystal Structure of the MRP14 Complexed with Chaps within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca188 b:34.0 occ:1.00 O D:HOH408 2.0 35.1 1.0 OD1 D:ASN69 2.1 52.0 1.0 O D:GLN73 2.2 30.9 1.0 OD2 D:ASP67 2.3 38.8 1.0 OD1 D:ASP71 2.4 36.3 1.0 OE1 D:GLU78 2.5 42.5 1.0 OE2 D:GLU78 2.6 38.6 1.0 CD D:GLU78 2.9 43.6 1.0 CG D:ASN69 3.1 52.4 1.0 CG D:ASP71 3.3 39.8 1.0 CG D:ASP67 3.4 42.2 1.0 C D:GLN73 3.4 33.5 1.0 ND2 D:ASN69 3.5 54.6 1.0 OD2 D:ASP71 3.8 39.1 1.0 N D:GLN73 4.1 34.9 1.0 OD1 D:ASP67 4.2 37.8 1.0 N D:ASP71 4.2 43.8 1.0 CA D:ASP67 4.2 43.9 1.0 CA D:GLN73 4.3 35.1 1.0 CB D:ASP67 4.3 41.2 1.0 CB D:ASN69 4.3 51.7 1.0 N D:LEU74 4.4 28.2 1.0 CA D:LEU74 4.4 30.4 1.0 N D:ASN69 4.4 52.2 1.0 CG D:GLU78 4.4 39.8 1.0 CB D:ASP71 4.5 39.9 1.0 CB D:GLN73 4.6 38.9 1.0 C D:ASP67 4.6 47.2 1.0 N D:SER75 4.6 29.9 1.0 N D:ALA70 4.6 50.6 1.0 CA D:ASP71 4.7 40.7 1.0 CA D:ASN69 4.8 51.8 1.0 N D:THR68 4.8 48.9 1.0 C D:ASN69 4.8 51.9 1.0 N D:LYS72 4.9 39.0 1.0 C D:ASP71 4.9 39.4 1.0 C D:LEU74 5.0 26.7 1.0

Calcium binding site 9 out of 16 in the Crystal Structure of the MRP14 Complexed with Chaps


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 9 of Crystal Structure of the MRP14 Complexed with Chaps within 5.0Å range: probe atom residue distance (Å) B Occ E:Ca187 b:37.8 occ:1.00 O E:SER23 2.3 41.0 1.0 OE1 E:GLU36 2.3 33.9 1.0 O E:HOH193 2.3 44.0 1.0 O E:THR31 2.4 43.9 1.0 O E:HIS28 2.4 52.4 1.0 O E:LEU26 2.4 44.7 1.0 OE2 E:GLU36 2.5 35.5 1.0 CD E:GLU36 2.7 31.1 1.0 C E:SER23 3.3 41.9 1.0 C E:THR31 3.5 42.1 1.0 C E:HIS28 3.6 54.3 1.0 C E:LEU26 3.6 44.5 1.0 CA E:SER23 3.7 41.9 1.0 N E:LEU26 4.1 42.5 1.0 N E:HIS28 4.2 53.4 1.0 CG E:GLU36 4.2 31.9 1.0 N E:ASN33 4.3 36.3 1.0 C E:GLY27 4.3 50.8 1.0 OG1 E:THR31 4.4 45.9 1.0 CB E:SER23 4.4 43.8 1.0 N E:LEU32 4.4 39.2 1.0 CA E:LEU26 4.4 41.9 1.0 CA E:LEU32 4.4 39.5 1.0 CA E:HIS28 4.4 55.0 1.0 N E:VAL24 4.4 42.1 1.0 N E:THR31 4.4 45.4 1.0 CA E:THR31 4.5 43.9 1.0 N E:PRO29 4.5 55.0 1.0 O E:TYR22 4.6 42.1 1.0 NE2 E:GLN73 4.6 53.8 1.0 N E:GLY27 4.6 46.7 1.0 CA E:PRO29 4.7 54.1 1.0 O E:GLY27 4.7 49.8 1.0 C E:LEU32 4.7 38.2 1.0 CA E:GLY27 4.8 48.0 1.0 C E:PRO29 4.8 52.9 1.0 CA E:VAL24 4.9 45.3 1.0 CB E:LEU26 4.9 38.2 1.0 N E:LYS25 4.9 45.0 1.0 O E:PRO29 5.0 52.6 1.0 N E:SER23 5.0 40.0 1.0 CB E:HIS28 5.0 57.2 1.0 CB E:GLU36 5.0 28.1 1.0 C E:VAL24 5.0 47.6 1.0 CG E:ASN33 5.0 33.4 1.0

Calcium binding site 10 out of 16 in the Crystal Structure of the MRP14 Complexed with Chaps


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 10 of Crystal Structure of the MRP14 Complexed with Chaps within 5.0Å range: probe atom residue distance (Å) B Occ E:Ca188 b:44.4 occ:1.00 OD1 E:ASP67 2.2 45.9 1.0 OD1 E:ASP71 2.2 49.5 1.0 OD1 E:ASN69 2.2 62.1 1.0 O E:HOH197 2.2 42.8 1.0 O E:GLN73 2.2 39.4 1.0 OE1 E:GLU78 2.5 41.6 1.0 OE2 E:GLU78 2.9 44.8 1.0 CD E:GLU78 3.0 44.0 1.0 CG E:ASP71 3.2 50.9 1.0 CG E:ASN69 3.2 58.3 1.0 CG E:ASP67 3.4 49.3 1.0 C E:GLN73 3.4 41.5 1.0 OD2 E:ASP71 3.7 53.7 1.0 ND2 E:ASN69 3.7 58.5 1.0 N E:GLN73 4.0 43.6 1.0 N E:ASP71 4.1 50.7 1.0 OD2 E:ASP67 4.2 48.0 1.0 CA E:ASP67 4.2 49.3 1.0 CA E:GLN73 4.3 43.5 1.0 CB E:ASP67 4.3 48.9 1.0 CB E:ASP71 4.4 49.4 1.0 N E:LEU74 4.4 39.2 1.0 CA E:LEU74 4.5 39.7 1.0 CB E:ASN69 4.5 58.0 1.0 N E:ASN69 4.5 57.6 1.0 CG E:GLU78 4.5 46.3 1.0 C E:ASP67 4.6 53.1 1.0 N E:ALA70 4.6 54.4 1.0 CA E:ASP71 4.6 48.0 1.0 CB E:GLN73 4.6 48.1 1.0 C E:ASN69 4.8 56.5 1.0 N E:SER75 4.8 38.7 1.0 C E:ASP71 4.8 46.5 1.0 CA E:ASN69 4.8 56.8 1.0 N E:LYS72 4.8 45.9 1.0 N E:THR68 4.8 54.9 1.0

H.Itou, M.Yao, I.Fujita, N.Watanabe, M.Suzuki, J.Nishihira, I.Tanaka. The Crystal Structure of Human MRP14 (S100A9), A Ca(2+)-Dependent Regulator Protein in Inflammatory Process. J.Mol.Biol. V. 316 265 2002.
ISSN: ISSN 0022-2836
PubMed: 11851337
DOI: 10.1006/JMBI.2001.5340