Chlorine in PDB 3m0w: Structure of S100A4 with Pcp

The structure of Structure of S100A4 with Pcp, PDB code: 3m0w was solved by U.A.Ramagopal, N.G.Dulyaninova, S.C.Almo, A.R.Bresnick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.98 / 2.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.577, 102.275, 117.370, 90.00, 92.60, 90.00
R / Rfree (%)	25.2 / 30.2

The structure of Structure of S100A4 with Pcp also contains other interesting chemical elements:

Calcium

(Ca)

20 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Structure of S100A4 with Pcp (pdb code 3m0w). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Structure of S100A4 with Pcp, PDB code: 3m0w:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in the Structure of S100A4 with Pcp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of S100A4 with Pcp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:67.4 occ:1.00 CL A:P77203 0.0 67.4 1.0 C1 A:P77203 1.8 41.8 1.0 C6 A:P77203 2.7 37.1 1.0 C2 A:P77203 2.7 33.9 1.0 N J:PHE45 3.8 52.7 1.0 CB J:PHE45 3.9 52.8 1.0 CA J:PHE45 4.0 53.7 1.0 C5 A:P77203 4.0 42.0 1.0 C2 J:DIO1 4.0 78.5 1.0 C3 A:P77203 4.0 34.8 1.0 CB J:SER44 4.1 50.6 1.0 C J:SER44 4.2 51.5 1.0 CG2 J:ILE82 4.2 42.8 1.0 OE2 I:GLU6 4.3 45.7 1.0 CZ B:PHE89 4.4 51.6 1.0 CG I:GLU6 4.4 41.9 1.0 CD I:GLU6 4.5 46.3 1.0 C4 A:P77203 4.6 38.0 1.0 O J:SER44 4.7 52.9 1.0 CA J:SER44 4.7 50.8 1.0 O1 J:DIO1 4.7 79.1 1.0 CE1 B:PHE89 4.7 53.1 1.0 CD1 J:PHE45 4.8 54.0 1.0 CG J:PHE45 4.9 53.0 1.0

Chlorine binding site 2 out of 12 in the Structure of S100A4 with Pcp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of S100A4 with Pcp within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:91.7 occ:1.00 CL B:P77203 0.0 91.7 1.0 C1 B:P77203 1.8 75.0 1.0 C2 B:P77203 2.7 71.6 1.0 C6 B:P77203 2.8 72.5 1.0 N C:PHE45 3.9 52.5 1.0 CB C:PHE45 4.0 53.0 1.0 C3 B:P77203 4.0 65.4 1.0 CG2 C:ILE82 4.0 41.8 1.0 C5 B:P77203 4.1 69.1 1.0 CA C:PHE45 4.1 53.4 1.0 CB C:SER44 4.2 50.6 1.0 OE2 D:GLU6 4.2 44.8 1.0 CG D:GLU6 4.3 41.6 1.0 CD D:GLU6 4.3 45.5 1.0 C C:SER44 4.4 51.5 1.0 CZ A:PHE89 4.4 52.3 1.0 C4 B:P77203 4.5 65.6 1.0 CE1 A:PHE89 4.8 53.6 1.0 CD1 C:PHE45 4.9 53.5 1.0 CA C:SER44 4.9 50.9 1.0 O C:SER44 4.9 51.9 1.0 CG C:PHE45 4.9 53.3 1.0 CD2 C:LEU42 5.0 48.9 1.0

Chlorine binding site 3 out of 12 in the Structure of S100A4 with Pcp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of S100A4 with Pcp within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl204 b:57.5 occ:0.50 CL B:P77204 0.0 57.5 0.5 C1 B:P77204 1.8 48.3 0.5 C2 B:P77204 2.7 45.5 0.5 C6 B:P77204 2.8 46.1 0.5 CG B:MET85 3.8 53.2 1.0 CD1 B:PHE45 3.8 53.2 1.0 CL I:P77203 4.0 69.7 1.0 C3 B:P77204 4.0 48.3 0.5 CB B:MET85 4.1 49.5 1.0 C5 B:P77204 4.1 51.1 0.5 CG2 B:ILE82 4.2 41.9 1.0 CE1 J:PHE89 4.3 54.1 1.0 CE1 B:PHE45 4.4 53.0 1.0 C4 B:P77204 4.5 49.2 0.5 CG1 B:ILE82 4.7 41.5 1.0 CA B:ILE82 4.7 41.4 1.0 C1 I:P77203 4.8 43.0 1.0 O B:ILE82 4.8 40.4 1.0 CB B:ILE82 4.8 42.2 1.0 C6 I:P77203 4.8 45.5 1.0 CG B:PHE45 4.9 53.4 1.0 CZ J:PHE89 4.9 52.5 1.0 CB B:PHE45 5.0 53.0 1.0 SD B:MET85 5.0 65.9 1.0

Chlorine binding site 4 out of 12 in the Structure of S100A4 with Pcp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of S100A4 with Pcp within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl203 b:0.1 occ:1.00 CL C:P77203 0.0 0.1 1.0 C1 C:P77203 1.8 81.3 1.0 C6 C:P77203 2.7 77.9 1.0 C2 C:P77203 2.8 77.2 1.0 N E:PHE45 3.5 52.4 1.0 CB E:PHE45 3.6 53.1 1.0 CA E:PHE45 3.7 53.4 1.0 CB E:SER44 3.9 50.6 1.0 C E:SER44 3.9 51.4 1.0 C5 C:P77203 4.0 76.7 1.0 C3 C:P77203 4.1 75.6 1.0 CG2 E:ILE82 4.3 41.9 1.0 O E:SER44 4.3 51.8 1.0 CZ D:PHE89 4.4 52.2 1.0 OE2 F:GLU6 4.4 45.1 1.0 CA E:SER44 4.5 50.9 1.0 C4 C:P77203 4.6 75.2 1.0 CD1 E:PHE45 4.6 53.5 1.0 CG E:PHE45 4.6 53.3 1.0 CE1 D:PHE89 4.7 53.6 1.0 CD F:GLU6 4.7 45.4 1.0 CG F:GLU6 4.9 41.3 1.0

Chlorine binding site 5 out of 12 in the Structure of S100A4 with Pcp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of S100A4 with Pcp within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl203 b:76.3 occ:1.00 CL D:P77203 0.0 76.3 1.0 C1 D:P77203 1.8 62.6 1.0 C2 D:P77203 2.7 57.8 1.0 C6 D:P77203 2.8 62.6 1.0 N A:PHE45 3.8 52.3 1.0 CB A:PHE45 3.9 53.1 1.0 CB A:SER44 3.9 50.6 1.0 CA A:PHE45 4.0 53.3 1.0 C3 D:P77203 4.0 58.8 1.0 C5 D:P77203 4.1 60.0 1.0 CG2 A:ILE82 4.1 41.7 1.0 C A:SER44 4.1 51.4 1.0 OE2 B:GLU6 4.3 44.9 1.0 CG B:GLU6 4.3 41.6 1.0 CD B:GLU6 4.4 45.2 1.0 CZ C:PHE89 4.5 51.8 1.0 C4 D:P77203 4.6 56.5 1.0 CA A:SER44 4.6 50.9 1.0 O A:SER44 4.6 51.9 1.0 CD2 A:LEU42 4.7 43.5 1.0 O1' A:DIO102 4.7 93.5 1.0 CD1 A:PHE45 4.8 53.5 1.0 CG A:PHE45 4.8 53.2 1.0 CE1 C:PHE89 4.8 53.7 1.0 CD1 A:ILE82 4.9 40.9 1.0 C2' A:DIO102 5.0 93.1 1.0 C1' A:DIO102 5.0 92.7 1.0

Chlorine binding site 6 out of 12 in the Structure of S100A4 with Pcp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of S100A4 with Pcp within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl203 b:0.8 occ:1.00 CL E:P77203 0.0 0.8 1.0 C1 E:P77203 1.8 0.5 1.0 C2 E:P77203 2.7 0.6 1.0 C6 E:P77203 2.8 0.8 1.0 N G:PHE45 3.8 52.2 1.0 CB G:SER44 3.9 50.7 1.0 CB G:PHE45 4.0 53.1 1.0 C3 E:P77203 4.0 0.6 1.0 C5 E:P77203 4.1 0.3 1.0 C G:SER44 4.1 51.3 1.0 CA G:PHE45 4.1 53.3 1.0 OE2 H:GLU6 4.3 45.1 1.0 CG2 G:ILE82 4.3 42.1 1.0 CG H:GLU6 4.3 41.1 1.0 CD H:GLU6 4.4 45.2 1.0 CA G:SER44 4.6 50.6 1.0 C4 E:P77203 4.6 0.3 1.0 O G:SER44 4.6 52.0 1.0 CZ F:PHE89 4.7 51.9 1.0 OG G:SER44 4.9 52.7 1.0

Chlorine binding site 7 out of 12 in the Structure of S100A4 with Pcp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of S100A4 with Pcp within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl203 b:0.5 occ:1.00 CL F:P77203 0.0 0.5 1.0 C1 F:P77203 1.8 0.5 1.0 C2 F:P77203 2.7 0.8 1.0 C6 F:P77203 2.8 0.7 1.0 CG2 D:ILE82 3.9 41.9 1.0 C5 F:P77203 4.0 0.2 1.0 C3 F:P77203 4.0 0.0 1.0 CB D:SER44 4.3 50.6 1.0 N D:PHE45 4.3 52.4 1.0 CZ E:PHE89 4.4 52.1 1.0 CG C:GLU6 4.4 41.3 1.0 CB D:PHE45 4.4 53.1 1.0 CA D:PHE45 4.5 53.3 1.0 C4 F:P77203 4.6 0.6 1.0 CD C:GLU6 4.6 45.5 1.0 OE2 C:GLU6 4.6 45.1 1.0 CE1 E:PHE89 4.6 53.6 1.0 C D:SER44 4.7 51.4 1.0

Chlorine binding site 8 out of 12 in the Structure of S100A4 with Pcp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Structure of S100A4 with Pcp within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl203 b:69.7 occ:1.00 CL G:P77203 0.0 69.7 1.0 C1 G:P77203 1.8 49.0 1.0 C6 G:P77203 2.7 49.3 1.0 C2 G:P77203 2.7 45.7 1.0 CB I:PHE45 4.0 53.0 1.0 C5 G:P77203 4.0 47.9 1.0 N I:PHE45 4.0 52.9 1.0 C3 G:P77203 4.0 45.4 1.0 CG2 I:ILE82 4.1 42.7 1.0 CA I:PHE45 4.1 53.4 1.0 CZ H:PHE89 4.1 51.8 1.0 CB I:SER44 4.2 50.7 1.0 S I:P77204 4.2 62.0 0.5 C3 I:P77204 4.3 52.5 0.5 CE1 H:PHE89 4.4 53.1 1.0 C I:SER44 4.4 51.6 1.0 C4 G:P77203 4.5 44.8 1.0 OE2 J:GLU6 4.6 45.9 1.0 C4 I:P77204 4.7 56.0 0.5 CD1 I:PHE45 4.8 53.5 1.0 CG J:GLU6 4.8 42.2 1.0 CD J:GLU6 4.8 46.4 1.0 O I:SER44 4.9 52.5 1.0 CG I:PHE45 4.9 53.6 1.0 CA I:SER44 4.9 51.2 1.0 CD1 I:ILE82 5.0 41.0 1.0

Chlorine binding site 9 out of 12 in the Structure of S100A4 with Pcp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Structure of S100A4 with Pcp within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl203 b:88.9 occ:1.00 CL H:P77203 0.0 88.9 1.0 C1 H:P77203 1.8 65.1 1.0 C6 H:P77203 2.7 60.4 1.0 C2 H:P77203 2.8 62.8 1.0 N F:PHE45 3.7 52.5 1.0 CB F:SER44 3.8 50.8 1.0 CA F:PHE45 3.9 53.2 1.0 CB F:PHE45 3.9 52.8 1.0 CZ G:PHE89 4.0 52.4 1.0 C5 H:P77203 4.0 58.1 1.0 C F:SER44 4.0 51.4 1.0 C3 H:P77203 4.1 60.5 1.0 CG2 F:ILE82 4.4 41.9 1.0 CE1 G:PHE89 4.5 53.2 1.0 O F:SER44 4.5 51.7 1.0 C4 H:P77203 4.5 57.8 1.0 CA F:SER44 4.5 50.9 1.0 OE2 E:GLU6 4.7 45.2 1.0 CD E:GLU6 4.7 45.4 1.0 CG E:GLU6 4.8 41.1 1.0 CD1 F:PHE45 4.8 53.5 1.0 CG F:PHE45 4.9 53.3 1.0 OG F:SER44 4.9 52.9 1.0

Chlorine binding site 10 out of 12 in the Structure of S100A4 with Pcp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Structure of S100A4 with Pcp within 5.0Å range: probe atom residue distance (Å) B Occ I:Cl203 b:69.7 occ:1.00 CL I:P77203 0.0 69.7 1.0 C1 I:P77203 1.8 43.0 1.0 C2 I:P77203 2.7 38.9 1.0 C6 I:P77203 2.7 45.5 1.0 CG2 B:ILE82 3.8 41.9 1.0 CB B:PHE45 3.9 53.0 1.0 C5 I:P77203 4.0 39.8 1.0 C3 I:P77203 4.0 35.9 1.0 CL B:P77204 4.0 57.5 0.5 N B:PHE45 4.1 52.4 1.0 CB B:SER44 4.2 50.7 1.0 CA B:PHE45 4.2 53.2 1.0 C4 I:P77203 4.4 34.0 1.0 CG A:GLU6 4.5 41.1 1.0 CZ J:PHE89 4.6 52.5 1.0 OE2 A:GLU6 4.6 44.9 1.0 C B:SER44 4.6 51.4 1.0 CD A:GLU6 4.6 45.4 1.0 C2 B:P77204 4.7 45.5 0.5 CD1 B:ILE82 4.8 40.8 1.0 C1 B:P77204 4.8 48.3 0.5 CE1 J:PHE89 4.8 54.1 1.0 CD1 B:PHE45 4.9 53.2 1.0 CG B:PHE45 4.9 53.4 1.0 CD2 B:LEU42 4.9 42.7 1.0

U.A.Ramagopal, N.G.Dulyaninova, S.C.Almo, A.R.Bresnick. Structure of S100A4 with Pcp To Be Published.