Calcium in PDB 4eto: Structure of S100A4 in Complex with Non-Muscle Myosin-Iia Peptide

The structure of Structure of S100A4 in Complex with Non-Muscle Myosin-Iia Peptide, PDB code: 4eto was solved by U.A.Ramagopal, N.G.Dulyaninova, P.R.Kumar, S.C.Almo, A.R.Bresnick, Newyork Structural Genomics Research Consortium (Nysgrc), Atoms-To-Animals: The Immune Function Network (Ifn), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.99 / 1.54
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	30.279, 91.989, 32.864, 90.00, 112.60, 90.00
R / Rfree (%)	20.9 / 25.1

The binding sites of Calcium atom in the Structure of S100A4 in Complex with Non-Muscle Myosin-Iia Peptide (pdb code 4eto). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Structure of S100A4 in Complex with Non-Muscle Myosin-Iia Peptide, PDB code: 4eto:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Structure of S100A4 in Complex with Non-Muscle Myosin-Iia Peptide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of S100A4 in Complex with Non-Muscle Myosin-Iia Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca101 b:13.9 occ:1.00 O A:GLU23 2.3 16.4 1.0 O A:HOH204 2.3 14.2 1.0 O A:LYS28 2.4 13.8 1.0 O A:SER20 2.4 14.8 1.0 OE1 A:GLU33 2.4 14.4 1.0 O A:ASP25 2.5 16.3 1.0 OE2 A:GLU33 2.6 14.8 1.0 CD A:GLU33 2.9 14.6 1.0 C A:SER20 3.4 14.9 1.0 C A:GLU23 3.5 19.5 1.0 C A:ASP25 3.6 17.0 1.0 C A:LYS28 3.6 14.4 1.0 CA A:SER20 4.0 12.6 1.0 N A:ASP25 4.1 19.9 1.0 N A:GLU23 4.2 18.7 1.0 C A:GLY24 4.2 19.8 1.0 OE1 A:GLU69 4.2 32.5 1.0 N A:LYS28 4.4 14.7 1.0 N A:ASN30 4.4 12.7 1.0 CA A:GLU23 4.4 19.5 1.0 CG A:GLU33 4.4 15.7 1.0 CA A:LYS26 4.4 18.0 1.0 CA A:LEU29 4.4 12.4 1.0 CA A:ASP25 4.5 17.5 1.0 N A:LYS26 4.5 16.6 1.0 N A:LEU29 4.5 11.4 1.0 N A:GLY24 4.5 19.6 1.0 O A:GLY24 4.5 21.5 1.0 N A:GLY21 4.5 16.8 1.0 CA A:LYS28 4.5 14.0 1.0 CB A:SER20 4.6 12.2 1.0 CA A:GLY24 4.6 20.6 1.0 C A:LYS26 4.8 17.0 1.0 N A:LYS22 4.8 19.1 1.0 C A:LEU29 4.8 12.7 1.0 O A:TYR19 4.9 13.5 1.0 CA A:GLY21 4.9 17.9 1.0 CB A:GLU23 4.9 19.9 1.0 CB A:ASP25 4.9 19.4 1.0 C A:GLY21 5.0 19.1 1.0

Calcium binding site 2 out of 4 in the Structure of S100A4 in Complex with Non-Muscle Myosin-Iia Peptide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structure of S100A4 in Complex with Non-Muscle Myosin-Iia Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca102 b:11.3 occ:1.00 O A:GLU69 2.3 12.2 1.0 OD1 A:ASN65 2.3 10.8 1.0 OD1 A:ASP63 2.3 12.6 1.0 OD1 A:ASP67 2.4 13.0 1.0 O A:HOH216 2.4 12.5 1.0 OE1 A:GLU74 2.5 10.6 1.0 OE2 A:GLU74 2.5 12.4 1.0 CD A:GLU74 2.8 10.2 1.0 CG A:ASP67 3.4 12.3 1.0 CG A:ASP63 3.4 11.4 1.0 CG A:ASN65 3.5 10.8 1.0 C A:GLU69 3.5 11.6 1.0 OD2 A:ASP67 3.7 13.1 1.0 CA A:ASP63 4.0 11.9 1.0 ND2 A:ASN65 4.1 12.0 1.0 CB A:ASP63 4.2 11.8 1.0 N A:GLU69 4.2 14.0 1.0 N A:ASP67 4.2 11.8 1.0 C A:ASP63 4.3 13.6 1.0 N A:ASN65 4.3 13.2 1.0 CG A:GLU74 4.3 9.0 1.0 CA A:VAL70 4.4 9.6 1.0 N A:VAL70 4.4 10.2 1.0 CA A:GLU69 4.4 14.4 1.0 OD2 A:ASP63 4.4 14.1 1.0 N A:ASP71 4.5 8.8 1.0 OD2 A:ASP71 4.5 14.5 1.0 CB A:ASN65 4.6 13.3 1.0 CB A:ASP67 4.6 12.5 1.0 N A:ARG66 4.6 12.2 1.0 N A:SER64 4.6 13.6 1.0 CA A:ASN65 4.8 11.5 1.0 CA A:ASP67 4.8 13.3 1.0 O A:ASP63 4.8 13.5 1.0 CB A:GLU69 4.8 16.4 1.0 C A:ASN65 4.8 12.4 1.0 N A:ASN68 4.8 14.9 1.0 CG A:ASP71 4.9 13.3 1.0 C A:VAL70 4.9 9.0 1.0 O A:HOH221 5.0 21.6 1.0 C A:ASP67 5.0 14.6 1.0

Calcium binding site 3 out of 4 in the Structure of S100A4 in Complex with Non-Muscle Myosin-Iia Peptide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Structure of S100A4 in Complex with Non-Muscle Myosin-Iia Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca101 b:21.2 occ:1.00 O B:HOH218 2.3 24.2 1.0 OD1 B:ASP67 2.4 27.8 1.0 OE1 B:GLU74 2.4 17.2 1.0 OD1 B:ASN65 2.4 26.8 1.0 OD1 B:ASP63 2.4 28.4 1.0 O B:GLU69 2.4 20.9 1.0 OE2 B:GLU74 2.7 19.4 1.0 CD B:GLU74 2.9 18.3 1.0 CG B:ASP67 3.3 28.1 1.0 CG B:ASN65 3.5 29.4 1.0 CG B:ASP63 3.5 27.7 1.0 C B:GLU69 3.5 20.6 1.0 OD2 B:ASP67 3.6 28.5 1.0 ND2 B:ASN65 4.1 31.9 1.0 N B:GLU69 4.2 23.8 1.0 CA B:ASP63 4.2 25.7 1.0 N B:ASP67 4.2 28.5 1.0 N B:ASP71 4.3 14.7 1.0 CB B:ASP63 4.3 25.5 1.0 CA B:VAL70 4.3 16.4 1.0 OD2 B:ASP63 4.4 28.9 1.0 N B:VAL70 4.4 17.9 1.0 CG B:GLU74 4.4 11.7 1.0 CA B:GLU69 4.4 21.4 1.0 OD2 B:ASP71 4.5 22.3 1.0 CB B:ASP67 4.5 27.7 1.0 N B:ASN65 4.5 29.8 1.0 C B:ASP63 4.6 26.8 1.0 N B:ARG66 4.6 30.8 1.0 CB B:ASN65 4.6 30.2 1.0 CG B:ASP71 4.7 18.6 1.0 C B:VAL70 4.8 16.0 1.0 CA B:ASP67 4.8 28.2 1.0 N B:SER64 4.8 26.8 1.0 C B:ASN65 4.8 30.4 1.0 CA B:ASN65 4.9 30.0 1.0 N B:ASN68 5.0 26.4 1.0 C B:ASP67 5.0 26.5 1.0

Calcium binding site 4 out of 4 in the Structure of S100A4 in Complex with Non-Muscle Myosin-Iia Peptide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Structure of S100A4 in Complex with Non-Muscle Myosin-Iia Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca102 b:21.1 occ:1.00 O B:HOH207 1.8 23.7 1.0 O B:SER20 2.4 19.2 1.0 O B:ASP25 2.4 23.6 1.0 OE1 B:GLU33 2.4 19.0 1.0 O B:GLU23 2.4 26.6 1.0 O B:LYS28 2.4 16.6 1.0 OE2 B:GLU33 2.5 18.2 1.0 CD B:GLU33 2.8 16.7 1.0 C B:SER20 3.4 18.2 1.0 C B:ASP25 3.5 23.2 1.0 C B:GLU23 3.6 25.9 1.0 C B:LYS28 3.7 18.0 1.0 CA B:SER20 3.8 17.6 1.0 N B:GLU23 4.1 24.9 1.0 N B:ASP25 4.3 25.8 1.0 CG B:GLU33 4.3 17.4 1.0 N B:LYS26 4.4 23.3 1.0 CA B:LYS26 4.4 23.4 1.0 CA B:GLU23 4.4 26.1 1.0 CA B:ASP25 4.4 24.6 1.0 OE2 B:GLU69 4.4 29.1 1.0 CB B:SER20 4.5 16.9 1.0 N B:LYS28 4.5 19.4 1.0 N B:GLY21 4.5 20.4 1.0 C B:GLY24 4.5 24.3 1.0 N B:ASN30 4.5 21.5 1.0 N B:LEU29 4.5 17.4 1.0 CA B:LEU29 4.6 16.9 1.0 C B:LYS26 4.6 22.0 1.0 O B:TYR19 4.6 20.2 1.0 N B:GLY24 4.7 25.5 1.0 CA B:LYS28 4.7 19.5 1.0 N B:LYS22 4.7 22.8 1.0 CB B:ASP25 4.7 24.4 1.0 O B:HOH228 4.8 26.9 1.0 O B:GLY24 4.8 26.1 1.0 CB B:GLU23 4.8 26.6 1.0 N B:PHE27 4.8 21.9 1.0 CA B:GLY24 4.9 25.8 1.0 CA B:GLY21 4.9 22.2 1.0 C B:LEU29 5.0 18.2 1.0

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