Calcium in PDB 2lp2: Solution Structure and Dynamics of Human S100A1 Protein Modified at Cysteine 85 with Homocysteine Disulfide Bond Formation in Calcium Saturated Form

The binding sites of Calcium atom in the Solution Structure and Dynamics of Human S100A1 Protein Modified at Cysteine 85 with Homocysteine Disulfide Bond Formation in Calcium Saturated Form (pdb code 2lp2). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Solution Structure and Dynamics of Human S100A1 Protein Modified at Cysteine 85 with Homocysteine Disulfide Bond Formation in Calcium Saturated Form, PDB code: 2lp2:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Solution Structure and Dynamics of Human S100A1 Protein Modified at Cysteine 85 with Homocysteine Disulfide Bond Formation in Calcium Saturated Form


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Solution Structure and Dynamics of Human S100A1 Protein Modified at Cysteine 85 with Homocysteine Disulfide Bond Formation in Calcium Saturated Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca202 b:0.0 occ:1.00 HA A:SER19 2.0 0.0 1.0 O A:GLU22 2.3 0.0 1.0 HG A:SER19 2.3 0.0 1.0 OE1 A:GLU32 2.3 0.0 1.0 O A:LYS27 2.4 0.0 1.0 O A:ASP24 2.5 0.0 1.0 O A:SER19 2.5 0.0 1.0 CA A:SER19 2.8 0.0 1.0 C A:SER19 3.0 0.0 1.0 OG A:SER19 3.1 0.0 1.0 CD A:GLU32 3.1 0.0 1.0 OE2 A:GLU32 3.1 0.0 1.0 HA A:LEU28 3.4 0.0 1.0 CB A:SER19 3.5 0.0 1.0 C A:GLU22 3.5 0.0 1.0 C A:ASP24 3.6 0.0 1.0 HA3 A:GLY23 3.6 0.0 1.0 C A:LYS27 3.6 0.0 1.0 H A:LYS27 3.7 0.0 1.0 N A:ASP24 3.7 0.0 1.0 H A:ASP24 3.8 0.0 1.0 O A:HIS18 3.8 0.0 1.0 C A:GLY23 3.8 0.0 1.0 HB2 A:SER19 3.9 0.0 1.0 N A:SER19 4.0 0.0 1.0 HD12 A:LEU28 4.1 0.0 1.0 CA A:GLY23 4.1 0.0 1.0 H A:GLU22 4.1 0.0 1.0 HD11 A:LEU28 4.2 0.0 1.0 N A:GLY23 4.2 0.0 1.0 CA A:ASP24 4.3 0.0 1.0 H A:SER29 4.3 0.0 1.0 HA A:LYS25 4.3 0.0 1.0 C A:HIS18 4.3 0.0 1.0 CA A:LEU28 4.3 0.0 1.0 O A:GLY23 4.4 0.0 1.0 N A:GLY20 4.4 0.0 1.0 HB3 A:SER19 4.4 0.0 1.0 HB2 A:GLU22 4.5 0.0 1.0 N A:LEU28 4.5 0.0 1.0 N A:LYS27 4.5 0.0 1.0 HB2 A:ASP24 4.5 0.0 1.0 HB3 A:LYS27 4.5 0.0 1.0 CG A:GLU32 4.6 0.0 1.0 CA A:GLU22 4.6 0.0 1.0 N A:LYS25 4.6 0.0 1.0 CA A:LYS27 4.6 0.0 1.0 CD1 A:LEU28 4.6 0.0 1.0 N A:GLU22 4.7 0.0 1.0 HB3 A:GLU32 4.7 0.0 1.0 H A:SER19 4.8 0.0 1.0 CA A:LYS25 4.8 0.0 1.0 HB2 A:GLU32 4.9 0.0 1.0 C A:LYS25 4.9 0.0 1.0 H A:GLY20 5.0 0.0 1.0 N A:SER29 5.0 0.0 1.0 CB A:GLU22 5.0 0.0 1.0 CB A:ASP24 5.0 0.0 1.0

Calcium binding site 2 out of 4 in the Solution Structure and Dynamics of Human S100A1 Protein Modified at Cysteine 85 with Homocysteine Disulfide Bond Formation in Calcium Saturated Form


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Solution Structure and Dynamics of Human S100A1 Protein Modified at Cysteine 85 with Homocysteine Disulfide Bond Formation in Calcium Saturated Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca203 b:0.0 occ:1.00 HB3 A:ASN64 1.9 0.0 1.0 OD1 A:ASP62 2.2 0.0 1.0 OD1 A:ASP66 2.4 0.0 1.0 OE2 A:GLU73 2.5 0.0 1.0 O A:GLU68 2.5 0.0 1.0 OD2 A:ASP66 2.7 0.0 1.0 OD1 A:ASN64 2.7 0.0 1.0 CG A:ASP66 2.7 0.0 1.0 CB A:ASN64 2.8 0.0 1.0 HZ3 A:LYS27 3.0 0.0 1.0 H A:ASP66 3.0 0.0 1.0 CG A:ASN64 3.1 0.0 1.0 HB2 A:ASN64 3.2 0.0 1.0 CG A:ASP62 3.3 0.0 1.0 HA A:ASP62 3.4 0.0 1.0 CD A:GLU73 3.5 0.0 1.0 C A:GLU68 3.6 0.0 1.0 H A:GLU68 3.6 0.0 1.0 H A:GLY65 3.6 0.0 1.0 HB2 A:ASP70 3.7 0.0 1.0 HZ1 A:LYS27 3.8 0.0 1.0 H A:ASN64 3.8 0.0 1.0 NZ A:LYS27 3.8 0.0 1.0 HB2 A:GLU68 3.8 0.0 1.0 HA A:VAL69 3.9 0.0 1.0 N A:ASP66 3.9 0.0 1.0 OE1 A:GLU73 3.9 0.0 1.0 H A:ASP70 3.9 0.0 1.0 CA A:ASN64 3.9 0.0 1.0 CB A:ASP66 4.0 0.0 1.0 OD2 A:ASP62 4.0 0.0 1.0 N A:GLY65 4.1 0.0 1.0 HB3 A:ASP66 4.1 0.0 1.0 N A:ASN64 4.2 0.0 1.0 CA A:ASP62 4.3 0.0 1.0 N A:GLU68 4.3 0.0 1.0 C A:ASN64 4.3 0.0 1.0 CB A:ASP62 4.3 0.0 1.0 CA A:GLU68 4.4 0.0 1.0 N A:ASP70 4.4 0.0 1.0 ND2 A:ASN64 4.4 0.0 1.0 HZ2 A:LYS27 4.4 0.0 1.0 H A:GLY67 4.4 0.0 1.0 N A:VAL69 4.5 0.0 1.0 CA A:ASP66 4.5 0.0 1.0 CA A:VAL69 4.5 0.0 1.0 HB2 A:ASP62 4.6 0.0 1.0 CB A:GLU68 4.6 0.0 1.0 CB A:ASP70 4.6 0.0 1.0 HE3 A:LYS27 4.6 0.0 1.0 HB3 A:ASP70 4.7 0.0 1.0 C A:VAL69 4.7 0.0 1.0 HD2 A:LYS27 4.8 0.0 1.0 C A:ASP62 4.8 0.0 1.0 HG3 A:GLU73 4.8 0.0 1.0 OE1 A:GLU68 4.8 0.0 1.0 CG A:GLU73 4.8 0.0 1.0 CE A:LYS27 4.8 0.0 1.0 N A:GLY67 4.8 0.0 1.0 HA A:ASN64 4.8 0.0 1.0 HB2 A:ASP66 4.8 0.0 1.0 C A:ASP66 4.9 0.0 1.0 H A:GLU63 4.9 0.0 1.0 C A:GLY65 4.9 0.0 1.0 HD22 A:ASN64 4.9 0.0 1.0 HD21 A:ASN64 5.0 0.0 1.0 HB3 A:GLU68 5.0 0.0 1.0

Calcium binding site 3 out of 4 in the Solution Structure and Dynamics of Human S100A1 Protein Modified at Cysteine 85 with Homocysteine Disulfide Bond Formation in Calcium Saturated Form


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Solution Structure and Dynamics of Human S100A1 Protein Modified at Cysteine 85 with Homocysteine Disulfide Bond Formation in Calcium Saturated Form within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca202 b:0.0 occ:1.00 HA B:SER19 2.0 0.0 1.0 O B:GLU22 2.3 0.0 1.0 HG B:SER19 2.3 0.0 1.0 OE1 B:GLU32 2.3 0.0 1.0 O B:LYS27 2.4 0.0 1.0 O B:ASP24 2.5 0.0 1.0 O B:SER19 2.5 0.0 1.0 CA B:SER19 2.8 0.0 1.0 C B:SER19 3.0 0.0 1.0 OG B:SER19 3.1 0.0 1.0 CD B:GLU32 3.1 0.0 1.0 OE2 B:GLU32 3.1 0.0 1.0 HA B:LEU28 3.4 0.0 1.0 CB B:SER19 3.5 0.0 1.0 C B:GLU22 3.5 0.0 1.0 C B:ASP24 3.6 0.0 1.0 HA3 B:GLY23 3.6 0.0 1.0 C B:LYS27 3.6 0.0 1.0 H B:LYS27 3.7 0.0 1.0 N B:ASP24 3.7 0.0 1.0 H B:ASP24 3.8 0.0 1.0 O B:HIS18 3.8 0.0 1.0 C B:GLY23 3.8 0.0 1.0 HB2 B:SER19 3.9 0.0 1.0 N B:SER19 4.0 0.0 1.0 HD12 B:LEU28 4.1 0.0 1.0 CA B:GLY23 4.1 0.0 1.0 H B:GLU22 4.1 0.0 1.0 HD11 B:LEU28 4.2 0.0 1.0 N B:GLY23 4.2 0.0 1.0 CA B:ASP24 4.3 0.0 1.0 H B:SER29 4.3 0.0 1.0 HA B:LYS25 4.3 0.0 1.0 C B:HIS18 4.3 0.0 1.0 CA B:LEU28 4.3 0.0 1.0 O B:GLY23 4.3 0.0 1.0 N B:GLY20 4.4 0.0 1.0 HB3 B:SER19 4.4 0.0 1.0 HB2 B:GLU22 4.5 0.0 1.0 N B:LEU28 4.5 0.0 1.0 N B:LYS27 4.5 0.0 1.0 HB2 B:ASP24 4.5 0.0 1.0 HB3 B:LYS27 4.5 0.0 1.0 CG B:GLU32 4.6 0.0 1.0 CA B:GLU22 4.6 0.0 1.0 N B:LYS25 4.6 0.0 1.0 CA B:LYS27 4.6 0.0 1.0 CD1 B:LEU28 4.7 0.0 1.0 N B:GLU22 4.7 0.0 1.0 HB3 B:GLU32 4.7 0.0 1.0 H B:SER19 4.8 0.0 1.0 CA B:LYS25 4.8 0.0 1.0 HB2 B:GLU32 4.9 0.0 1.0 C B:LYS25 4.9 0.0 1.0 H B:GLY20 4.9 0.0 1.0 N B:SER29 5.0 0.0 1.0 CB B:GLU22 5.0 0.0 1.0 CB B:ASP24 5.0 0.0 1.0

Calcium binding site 4 out of 4 in the Solution Structure and Dynamics of Human S100A1 Protein Modified at Cysteine 85 with Homocysteine Disulfide Bond Formation in Calcium Saturated Form


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Solution Structure and Dynamics of Human S100A1 Protein Modified at Cysteine 85 with Homocysteine Disulfide Bond Formation in Calcium Saturated Form within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca203 b:0.0 occ:1.00 HB3 B:ASN64 1.9 0.0 1.0 OD1 B:ASP62 2.2 0.0 1.0 OD1 B:ASP66 2.4 0.0 1.0 OE2 B:GLU73 2.5 0.0 1.0 O B:GLU68 2.5 0.0 1.0 OD2 B:ASP66 2.7 0.0 1.0 OD1 B:ASN64 2.7 0.0 1.0 CG B:ASP66 2.7 0.0 1.0 CB B:ASN64 2.8 0.0 1.0 HZ3 B:LYS27 3.0 0.0 1.0 H B:ASP66 3.0 0.0 1.0 CG B:ASN64 3.1 0.0 1.0 HB2 B:ASN64 3.2 0.0 1.0 CG B:ASP62 3.3 0.0 1.0 HA B:ASP62 3.4 0.0 1.0 CD B:GLU73 3.5 0.0 1.0 C B:GLU68 3.6 0.0 1.0 H B:GLU68 3.6 0.0 1.0 H B:GLY65 3.6 0.0 1.0 HB2 B:ASP70 3.7 0.0 1.0 HZ1 B:LYS27 3.8 0.0 1.0 H B:ASN64 3.8 0.0 1.0 NZ B:LYS27 3.8 0.0 1.0 HB2 B:GLU68 3.8 0.0 1.0 HA B:VAL69 3.9 0.0 1.0 OE1 B:GLU73 3.9 0.0 1.0 N B:ASP66 3.9 0.0 1.0 H B:ASP70 3.9 0.0 1.0 CA B:ASN64 3.9 0.0 1.0 CB B:ASP66 4.0 0.0 1.0 OD2 B:ASP62 4.0 0.0 1.0 N B:GLY65 4.1 0.0 1.0 HB3 B:ASP66 4.1 0.0 1.0 N B:ASN64 4.2 0.0 1.0 CA B:ASP62 4.3 0.0 1.0 N B:GLU68 4.3 0.0 1.0 C B:ASN64 4.3 0.0 1.0 CB B:ASP62 4.3 0.0 1.0 CA B:GLU68 4.4 0.0 1.0 N B:ASP70 4.4 0.0 1.0 HZ2 B:LYS27 4.4 0.0 1.0 ND2 B:ASN64 4.4 0.0 1.0 H B:GLY67 4.4 0.0 1.0 N B:VAL69 4.5 0.0 1.0 CA B:ASP66 4.5 0.0 1.0 CA B:VAL69 4.5 0.0 1.0 HB2 B:ASP62 4.6 0.0 1.0 CB B:GLU68 4.6 0.0 1.0 CB B:ASP70 4.6 0.0 1.0 HE3 B:LYS27 4.6 0.0 1.0 C B:VAL69 4.7 0.0 1.0 HB3 B:ASP70 4.7 0.0 1.0 C B:ASP62 4.8 0.0 1.0 HD2 B:LYS27 4.8 0.0 1.0 HG3 B:GLU73 4.8 0.0 1.0 OE1 B:GLU68 4.8 0.0 1.0 CG B:GLU73 4.8 0.0 1.0 CE B:LYS27 4.8 0.0 1.0 N B:GLY67 4.8 0.0 1.0 HA B:ASN64 4.8 0.0 1.0 HB2 B:ASP66 4.8 0.0 1.0 C B:ASP66 4.9 0.0 1.0 H B:GLU63 4.9 0.0 1.0 C B:GLY65 4.9 0.0 1.0 HD22 B:ASN64 4.9 0.0 1.0 HD21 B:ASN64 5.0 0.0 1.0 HB3 B:GLU68 5.0 0.0 1.0

M.Nowakowski, K.Ruszczynska-Bartnik, M.Budzinska, L.Jaremko, M.Jaremko, K.Zdanowski, A.Bierzynski, A.Ejchart. Impact of Calcium Binding and Thionylation of S100A1 Protein on Its Nuclear Magnetic Resonance-Derived Structure and Backbone Dynamics. Biochemistry V. 52 1149 2013.
ISSN: ISSN 0006-2960
PubMed: 23351007
DOI: 10.1021/BI3015407