Calcium in PDB 3zwh: CA2+-Bound S100A4 C3S, C81S, C86S and F45W Mutant Complexed with Myosin Iia

The structure of CA2+-Bound S100A4 C3S, C81S, C86S and F45W Mutant Complexed with Myosin Iia, PDB code: 3zwh was solved by B.Kiss, A.Duelli, L.Radnai, A.K.Kekesi, G.Katona, L.Nyitray, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.936 / 1.94
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	63.972, 63.972, 138.984, 90.00, 90.00, 90.00
R / Rfree (%)	17.53 / 20.64

The binding sites of Calcium atom in the CA2+-Bound S100A4 C3S, C81S, C86S and F45W Mutant Complexed with Myosin Iia (pdb code 3zwh). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the CA2+-Bound S100A4 C3S, C81S, C86S and F45W Mutant Complexed with Myosin Iia, PDB code: 3zwh:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the CA2+-Bound S100A4 C3S, C81S, C86S and F45W Mutant Complexed with Myosin Iia


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of CA2+-Bound S100A4 C3S, C81S, C86S and F45W Mutant Complexed with Myosin Iia within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca501 b:20.3 occ:1.00 O A:LYS28 2.5 11.2 1.0 O A:ASP25 2.5 15.5 1.0 O A:SER20 2.5 12.8 1.0 O A:GLU23 2.5 21.2 1.0 OE1 A:GLU33 2.5 12.5 1.0 O A:HOH2038 2.7 18.4 1.0 OE2 A:GLU33 2.9 19.2 1.0 CD A:GLU33 3.1 15.0 1.0 C A:SER20 3.5 17.5 1.0 C A:ASP25 3.6 19.0 1.0 C A:LYS28 3.6 12.9 1.0 C A:GLU23 3.7 23.0 1.0 CA A:SER20 4.0 15.1 1.0 N A:ASP25 4.0 17.3 1.0 C A:GLY24 4.2 18.4 1.0 N A:GLU23 4.3 23.5 1.0 CA A:ASP25 4.3 16.1 1.0 N A:ASN30 4.3 11.9 1.0 N A:LYS28 4.4 13.3 1.0 CA A:LEU29 4.4 12.2 1.0 N A:LEU29 4.5 11.3 1.0 CA A:GLU23 4.5 28.6 1.0 CA A:LYS28 4.6 11.6 1.0 O A:GLY24 4.6 19.6 1.0 CG A:GLU33 4.6 8.1 1.0 N A:GLY24 4.6 18.6 1.0 CB A:SER20 4.6 17.4 1.0 CB A:ASP25 4.6 17.4 1.0 N A:LYS26 4.6 16.8 1.0 N A:GLY21 4.7 15.4 1.0 CA A:GLY24 4.7 22.1 1.0 C A:LEU29 4.8 14.2 1.0 CA A:LYS26 4.8 17.1 1.0 C A:LYS26 4.8 16.4 1.0 O A:TYR19 4.8 14.4 1.0 CB A:GLU23 4.9 32.5 1.0 OE1 A:GLU69 5.0 24.2 1.0 N A:LYS22 5.0 21.5 1.0

Calcium binding site 2 out of 4 in the CA2+-Bound S100A4 C3S, C81S, C86S and F45W Mutant Complexed with Myosin Iia


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of CA2+-Bound S100A4 C3S, C81S, C86S and F45W Mutant Complexed with Myosin Iia within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca502 b:14.2 occ:1.00 OD1 A:ASN65 2.5 14.8 1.0 O A:GLU69 2.5 15.0 1.0 OD1 A:ASP63 2.5 11.0 1.0 OD1 A:ASP67 2.5 10.1 1.0 OE1 A:GLU74 2.6 14.5 1.0 O A:HOH2087 2.6 14.8 1.0 OE2 A:GLU74 2.7 10.8 1.0 CD A:GLU74 3.0 12.7 1.0 CG A:ASP67 3.3 13.2 1.0 C A:GLU69 3.5 14.4 1.0 CG A:ASN65 3.5 21.9 1.0 CG A:ASP63 3.6 13.2 1.0 OD2 A:ASP67 3.6 13.9 1.0 CA A:ASP63 4.0 13.1 1.0 N A:GLU69 4.1 13.6 1.0 N A:ASP67 4.1 10.9 1.0 ND2 A:ASN65 4.2 19.2 1.0 CB A:ASP63 4.3 10.0 1.0 N A:ASN65 4.3 12.0 1.0 CA A:GLU69 4.3 15.0 1.0 N A:VAL70 4.3 11.4 1.0 C A:ASP63 4.3 14.8 1.0 CA A:VAL70 4.4 9.7 1.0 OD2 A:ASP63 4.5 14.4 1.0 N A:ASP71 4.5 15.4 1.0 CG A:GLU74 4.5 9.5 1.0 N A:ARG66 4.5 15.9 1.0 OD2 A:ASP71 4.5 12.9 1.0 CB A:ASP67 4.5 11.0 1.0 CB A:ASN65 4.6 19.8 1.0 N A:SER64 4.6 14.5 1.0 CA A:ASP67 4.7 10.4 1.0 CB A:GLU69 4.7 14.5 1.0 CA A:ASN65 4.7 17.4 1.0 N A:ASN68 4.8 10.8 1.0 C A:ASN65 4.8 17.1 1.0 O A:ASP63 4.9 14.0 1.0 CG A:ASP71 4.9 14.6 1.0 C A:ASP67 4.9 14.2 1.0 C A:VAL70 4.9 13.4 1.0

Calcium binding site 3 out of 4 in the CA2+-Bound S100A4 C3S, C81S, C86S and F45W Mutant Complexed with Myosin Iia


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of CA2+-Bound S100A4 C3S, C81S, C86S and F45W Mutant Complexed with Myosin Iia within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca501 b:32.4 occ:1.00 O B:HOH2022 2.4 32.1 1.0 O B:SER20 2.4 26.1 1.0 O B:LYS28 2.4 21.2 1.0 OE1 B:GLU33 2.4 29.2 1.0 O B:ASP25 2.5 34.8 1.0 O B:GLU23 2.5 38.2 1.0 OE2 B:GLU33 2.7 31.0 1.0 CD B:GLU33 2.9 28.3 1.0 C B:SER20 3.4 23.6 1.0 C B:ASP25 3.5 35.5 1.0 C B:GLU23 3.6 44.8 1.0 C B:LYS28 3.7 27.1 1.0 CA B:SER20 3.9 20.4 1.0 N B:GLU23 4.1 52.8 1.0 N B:ASP25 4.2 36.5 1.0 CA B:LYS26 4.3 36.3 1.0 N B:LYS26 4.3 33.8 1.0 CA B:GLU23 4.4 52.5 1.0 N B:ASN30 4.4 26.4 1.0 C B:GLY24 4.4 36.6 1.0 N B:LYS28 4.4 28.4 1.0 CG B:GLU33 4.4 24.7 1.0 CA B:ASP25 4.4 36.9 1.0 CA B:LEU29 4.5 20.5 1.0 N B:LEU29 4.5 23.3 1.0 CB B:SER20 4.5 19.0 1.0 CA B:LYS28 4.6 26.5 1.0 N B:GLY21 4.6 28.5 1.0 C B:LYS26 4.6 31.7 1.0 N B:GLY24 4.6 36.2 1.0 OE1 B:GLU69 4.7 31.9 1.0 O B:TYR19 4.7 29.9 1.0 ND2 B:ASN30 4.7 36.4 1.0 O B:GLY24 4.7 35.6 1.0 CA B:GLY24 4.8 37.7 1.0 N B:LYS22 4.8 44.8 1.0 CB B:GLU23 4.8 59.8 1.0 C B:LEU29 4.9 24.9 1.0 CG B:ASN30 4.9 31.5 1.0 CB B:ASP25 4.9 34.3 1.0 N B:PHE27 5.0 29.2 1.0

Calcium binding site 4 out of 4 in the CA2+-Bound S100A4 C3S, C81S, C86S and F45W Mutant Complexed with Myosin Iia


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of CA2+-Bound S100A4 C3S, C81S, C86S and F45W Mutant Complexed with Myosin Iia within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca502 b:24.9 occ:1.00 O B:GLU69 2.5 22.9 1.0 OD1 B:ASN65 2.5 27.5 1.0 OE1 B:GLU74 2.6 19.9 1.0 OD1 B:ASP63 2.7 29.7 1.0 OD1 B:ASP67 2.7 28.3 1.0 OE2 B:GLU74 2.7 22.0 1.0 O B:HOH2028 2.8 27.2 1.0 CD B:GLU74 3.0 23.3 1.0 CG B:ASP67 3.3 34.7 1.0 CG B:ASN65 3.5 32.4 1.0 OD2 B:ASP67 3.5 30.8 1.0 C B:GLU69 3.5 22.4 1.0 CG B:ASP63 3.6 27.9 1.0 CA B:ASP63 4.1 19.9 1.0 ND2 B:ASN65 4.1 36.3 1.0 N B:ASP67 4.2 31.4 1.0 N B:GLU69 4.2 27.5 1.0 CB B:ASP63 4.2 21.3 1.0 N B:ASN65 4.3 31.1 1.0 C B:ASP63 4.4 27.4 1.0 OD2 B:ASP71 4.4 23.7 1.0 CA B:GLU69 4.4 24.1 1.0 CA B:VAL70 4.4 17.8 1.0 N B:VAL70 4.4 19.2 1.0 N B:ASP71 4.5 18.6 1.0 N B:ARG66 4.5 38.1 1.0 CG B:GLU74 4.5 19.6 1.0 OD2 B:ASP63 4.5 31.4 1.0 CB B:ASP67 4.5 32.9 1.0 N B:SER64 4.5 28.4 1.0 CB B:ASN65 4.7 32.9 1.0 CA B:ASP67 4.8 31.3 1.0 CB B:GLU69 4.8 27.6 1.0 CG B:ASP71 4.8 20.1 1.0 C B:ASN65 4.8 38.7 1.0 CA B:ASN65 4.8 33.9 1.0 N B:ASN68 4.9 26.7 1.0 C B:VAL70 4.9 21.5 1.0 O B:ASP63 4.9 27.8 1.0 C B:ASP67 5.0 32.2 1.0

B.Kiss, A.Duelli, L.Radnai, K.A.Kekesi, G.Katona, L.Nyitray. Crystal Structure of the S100A4-Nonmuscle Myosin Iia Tail Fragment Complex Reveals An Asymmetric Target Binding Mechanism. Proc.Natl.Acad.Sci.Usa V. 109 6048 2012.
ISSN: ISSN 0027-8424
PubMed: 22460785
DOI: 10.1073/PNAS.1114732109