Calcium in PDB 4xyn: X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide

The structure of X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide, PDB code: 4xyn was solved by J.L.Jensen, V.S.K.Indurthi, D.Neau, S.W.Vetter, C.L.Colbert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.88 / 2.55
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	68.785, 86.684, 66.534, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 25.4

The binding sites of Calcium atom in the X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide (pdb code 4xyn). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 8 binding sites of Calcium where determined in the X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide, PDB code: 4xyn:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Calcium binding site 1 out of 8 in the X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca501 b:44.2 occ:1.00 OD1 A:ASP64 2.4 48.5 1.0 O A:GLU68 2.4 43.1 1.0 OE1 A:GLU73 2.4 42.7 1.0 OD1 A:ASP66 2.5 45.2 1.0 O A:HOH605 2.5 43.0 1.0 OD1 A:ASP62 2.5 48.7 1.0 OE2 A:GLU73 2.6 47.9 1.0 CD A:GLU73 2.8 45.6 1.0 CG A:ASP64 3.1 50.8 1.0 HA A:ASP62 3.2 57.4 1.0 CG A:ASP66 3.3 46.8 1.0 OD2 A:ASP64 3.4 56.1 1.0 H A:ASP66 3.4 59.9 1.0 H A:ASP64 3.4 68.4 1.0 C A:GLU68 3.6 42.0 1.0 CG A:ASP62 3.6 48.7 1.0 H A:GLU68 3.6 53.5 1.0 OD2 A:ASP66 3.7 56.4 1.0 H A:ASP70 3.9 48.4 1.0 HA A:CYS69 3.9 47.8 1.0 CA A:ASP62 4.0 47.8 1.0 H A:ASN63 4.0 63.8 1.0 N A:ASP66 4.1 49.9 1.0 CB A:ASP62 4.1 48.2 1.0 HB2 A:ASP62 4.1 57.8 1.0 N A:ASP64 4.2 57.0 1.0 N A:GLU68 4.2 44.6 1.0 OD2 A:ASP70 4.3 49.1 1.0 H A:GLY65 4.3 62.9 1.0 CG A:GLU73 4.3 45.3 1.0 H A:GLY67 4.3 55.0 1.0 CB A:ASP64 4.4 52.1 1.0 CB A:ASP66 4.4 48.4 1.0 N A:ASN63 4.4 53.1 1.0 CA A:GLU68 4.4 44.2 1.0 N A:GLY65 4.5 52.5 1.0 N A:CYS69 4.5 41.2 1.0 C A:ASP62 4.5 51.9 1.0 HB3 A:ASP66 4.5 58.1 1.0 HB2 A:GLU68 4.6 54.7 1.0 CA A:CYS69 4.6 39.8 1.0 CA A:ASP64 4.6 55.2 1.0 C A:ASP64 4.6 54.0 1.0 N A:ASP70 4.6 40.4 1.0 OD2 A:ASP62 4.6 50.3 1.0 HG2 A:GLU73 4.7 54.4 1.0 CA A:ASP66 4.7 49.3 1.0 N A:GLY67 4.8 45.8 1.0 CG A:ASP70 4.8 43.7 1.0 HG3 A:GLU73 4.8 54.4 1.0 HB3 A:ASP70 4.8 50.8 1.0 HD3 A:LYS27 4.9 52.8 1.0 HB3 A:ASP64 4.9 62.5 1.0 HB2 A:GLU73 4.9 50.4 1.0 HB2 A:ASP64 5.0 62.5 1.0 C A:ASP66 5.0 46.9 1.0

Calcium binding site 2 out of 8 in the X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca502 b:34.3 occ:1.00 O A:HOH606 2.1 45.5 1.0 OE1 A:GLU32 2.2 39.4 1.0 O A:SER19 2.2 38.1 1.0 O A:ASP24 2.5 41.8 1.0 OE2 A:GLU32 2.5 39.5 1.0 O A:LYS27 2.6 37.6 1.0 O A:GLU22 2.7 42.3 1.0 CD A:GLU32 2.7 39.0 1.0 C A:SER19 3.1 37.3 1.0 HA A:SER19 3.1 41.9 1.0 H A:GLU22 3.4 53.0 1.0 HA A:LEU28 3.5 46.6 1.0 H A:LYS29 3.6 50.4 1.0 CA A:SER19 3.6 34.9 1.0 C A:ASP24 3.7 41.7 1.0 C A:LYS27 3.7 37.5 1.0 C A:GLU22 3.7 43.7 1.0 HG2 A:LYS29 3.8 52.7 1.0 HA A:LYS25 3.8 53.0 1.0 HB2 A:SER19 4.0 43.0 1.0 H A:LYS27 4.1 49.3 1.0 H A:ARG21 4.1 48.4 1.0 N A:GLU22 4.1 44.2 1.0 N A:GLY20 4.2 39.0 1.0 CG A:GLU32 4.2 40.3 1.0 N A:LYS29 4.3 42.0 1.0 CA A:LEU28 4.3 38.9 1.0 O A:TYR18 4.3 36.5 1.0 HA2 A:GLY20 4.4 47.3 1.0 N A:ASP24 4.4 42.2 1.0 CB A:SER19 4.4 35.8 1.0 N A:ARG21 4.5 40.3 1.0 N A:LEU28 4.5 38.7 1.0 HB3 A:ASP24 4.5 52.7 1.0 HA3 A:GLY23 4.5 49.2 1.0 CA A:GLU22 4.5 46.0 1.0 C A:GLY23 4.5 41.1 1.0 CA A:LYS25 4.5 44.2 1.0 N A:LYS25 4.6 43.8 1.0 HG3 A:GLU32 4.6 48.3 1.0 HB2 A:GLU22 4.6 55.5 1.0 H A:ASP24 4.6 50.6 1.0 CA A:ASP24 4.6 42.8 1.0 CA A:GLY20 4.6 39.4 1.0 HG2 A:GLU32 4.7 48.3 1.0 OE1 A:GLU68 4.7 47.2 1.0 HB2 A:GLU32 4.7 46.9 1.0 N A:LYS27 4.7 41.0 1.0 N A:GLY23 4.7 44.4 1.0 HD23 A:LEU28 4.7 40.1 1.0 O A:HOH603 4.7 41.1 1.0 C A:GLY20 4.7 41.5 1.0 CG A:LYS29 4.8 43.9 1.0 N A:SER19 4.8 36.1 1.0 C A:LEU28 4.8 41.0 1.0 CA A:GLY23 4.8 41.0 1.0 CA A:LYS27 4.8 39.6 1.0 C A:LYS25 4.8 43.2 1.0 HB2 A:ARG21 4.9 48.6 1.0 HD2 A:LYS29 4.9 55.2 1.0 H A:GLY20 4.9 46.8 1.0 CB A:GLU32 4.9 39.1 1.0 HB3 A:LYS29 4.9 53.1 1.0 HB3 A:GLU32 4.9 46.9 1.0 O A:GLY23 5.0 43.7 1.0 C A:TYR18 5.0 34.6 1.0

Calcium binding site 3 out of 8 in the X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca501 b:38.9 occ:1.00 O B:HOH604 2.1 37.6 1.0 OD1 B:ASP64 2.1 48.5 1.0 OD1 B:ASP62 2.4 45.5 1.0 O B:GLU68 2.4 43.7 1.0 OD1 B:ASP66 2.5 42.3 1.0 OE2 B:GLU73 2.7 44.9 1.0 OE1 B:GLU73 2.8 41.9 1.0 CD B:GLU73 3.1 43.4 1.0 CG B:ASP66 3.2 41.1 1.0 CG B:ASP64 3.3 50.0 1.0 HA B:ASP62 3.3 55.6 1.0 H B:ASP64 3.4 63.6 1.0 OD2 B:ASP66 3.4 39.8 1.0 CG B:ASP62 3.4 45.1 1.0 C B:GLU68 3.5 41.1 1.0 H B:GLU68 3.5 48.3 1.0 H B:ASP70 3.6 45.9 1.0 HA B:CYS69 3.7 46.7 1.0 OD2 B:ASP64 3.8 52.4 1.0 H B:ASN63 3.8 60.4 1.0 H B:ASP66 3.9 50.9 1.0 HB2 B:ASP62 4.1 53.9 1.0 CA B:ASP62 4.1 46.4 1.0 CB B:ASP62 4.1 44.9 1.0 N B:GLU68 4.2 40.3 1.0 N B:ASP64 4.2 53.0 1.0 HB2 B:GLU68 4.2 47.3 1.0 N B:ASN63 4.3 50.3 1.0 N B:CYS69 4.3 39.4 1.0 N B:ASP70 4.3 38.2 1.0 CA B:GLU68 4.3 41.8 1.0 H B:GLY67 4.3 51.8 1.0 OD2 B:ASP62 4.4 44.1 1.0 CA B:CYS69 4.4 38.9 1.0 CB B:ASP64 4.5 49.8 1.0 CB B:ASP66 4.6 42.1 1.0 CG B:GLU73 4.6 43.1 1.0 C B:ASP62 4.6 48.5 1.0 N B:ASP66 4.6 42.4 1.0 CA B:ASP64 4.7 52.8 1.0 HB3 B:ASP66 4.7 50.5 1.0 HB3 B:ASP70 4.8 47.9 1.0 H B:GLY65 4.8 59.0 1.0 C B:CYS69 4.8 38.4 1.0 CB B:GLU68 4.8 39.4 1.0 N B:GLY67 4.8 43.2 1.0 O B:HOH609 4.8 47.3 1.0 C B:ASP64 4.9 50.1 1.0 OD2 B:ASP70 4.9 50.8 1.0 HB3 B:ASP64 4.9 59.7 1.0 N B:GLY65 4.9 49.1 1.0 HG2 B:GLU73 5.0 51.7 1.0 CG B:ASP70 5.0 42.9 1.0 HG3 B:GLU73 5.0 51.7 1.0

Calcium binding site 4 out of 8 in the X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca502 b:39.3 occ:1.00 O B:ASP24 2.3 41.0 1.0 O B:SER19 2.3 37.7 1.0 O B:HOH603 2.3 39.2 1.0 O B:GLU22 2.4 41.9 1.0 OE1 B:GLU32 2.4 36.1 1.0 O B:LYS27 2.5 36.0 1.0 OE2 B:GLU32 2.7 37.5 1.0 CD B:GLU32 2.9 38.5 1.0 C B:SER19 3.3 37.8 1.0 HA B:SER19 3.3 43.3 1.0 H B:GLU22 3.4 52.1 1.0 C B:ASP24 3.4 42.8 1.0 C B:GLU22 3.6 43.5 1.0 C B:LYS27 3.7 36.3 1.0 HA B:LEU28 3.7 42.8 1.0 HA B:LYS25 3.7 52.8 1.0 CA B:SER19 3.8 36.1 1.0 H B:LYS27 3.9 47.7 1.0 HG2 B:LYS29 3.9 51.0 1.0 H B:LYS29 3.9 46.0 1.0 HB2 B:SER19 3.9 42.9 1.0 N B:GLU22 4.1 43.4 1.0 N B:ASP24 4.2 44.7 1.0 HE3 B:LYS29 4.2 60.0 1.0 C B:GLY23 4.2 44.8 1.0 H B:ARG21 4.3 49.4 1.0 N B:LYS25 4.3 43.6 1.0 CA B:ASP24 4.3 47.2 1.0 CA B:LYS25 4.4 44.0 1.0 CA B:GLU22 4.4 44.8 1.0 H B:ASP24 4.4 53.6 1.0 HB3 B:ASP24 4.4 53.0 1.0 HB2 B:GLU22 4.4 57.6 1.0 N B:GLY20 4.4 38.9 1.0 CB B:SER19 4.4 35.7 1.0 CG B:GLU32 4.4 40.0 1.0 HA3 B:GLY23 4.5 55.7 1.0 HA2 B:GLY20 4.5 47.1 1.0 CA B:LEU28 4.5 35.6 1.0 O B:GLY23 4.5 44.5 1.0 N B:LYS27 4.5 39.8 1.0 N B:LEU28 4.5 36.5 1.0 N B:GLY23 4.5 44.0 1.0 N B:LYS29 4.6 38.3 1.0 OE1 B:GLU68 4.6 39.4 1.0 N B:ARG21 4.6 41.2 1.0 C B:LYS25 4.7 42.2 1.0 CA B:GLY23 4.7 46.4 1.0 CA B:LYS27 4.7 37.6 1.0 O B:TYR18 4.7 36.9 1.0 HB2 B:LYS27 4.7 47.0 1.0 HG3 B:GLU32 4.8 48.0 1.0 CA B:GLY20 4.8 39.2 1.0 CG B:LYS29 4.8 42.5 1.0 O B:HOH601 4.8 39.5 1.0 H B:HIS26 4.9 50.4 1.0 C B:GLY20 4.9 41.5 1.0 HG2 B:GLU32 4.9 48.0 1.0 CB B:ASP24 4.9 44.1 1.0 N B:HIS26 4.9 42.0 1.0 HB2 B:GLU32 5.0 43.5 1.0 CB B:GLU22 5.0 48.0 1.0 C B:LEU28 5.0 37.0 1.0

Calcium binding site 5 out of 8 in the X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca501 b:70.7 occ:1.00 O C:SER19 2.3 68.8 1.0 O C:LYS27 2.4 68.2 1.0 O C:ASP24 2.4 72.8 1.0 O C:HOH601 2.4 70.5 1.0 OE1 C:GLU32 2.5 66.7 1.0 O C:GLU22 2.7 74.9 1.0 OE2 C:GLU32 2.9 69.5 1.0 CD C:GLU32 3.0 68.6 1.0 HA C:SER19 3.2 79.1 1.0 C C:SER19 3.3 68.8 1.0 C C:ASP24 3.4 71.7 1.0 HA C:LEU28 3.5 78.0 1.0 C C:LYS27 3.5 68.4 1.0 H C:LYS29 3.7 79.1 1.0 HB2 C:SER19 3.7 78.7 1.0 H C:GLU22 3.7 90.2 1.0 CA C:SER19 3.7 65.9 1.0 HA C:LYS25 3.8 86.0 1.0 H C:LYS27 3.8 82.5 1.0 C C:GLU22 3.9 76.2 1.0 HG2 C:LYS29 4.0 80.9 0.0 HE3 C:LYS29 4.0 89.1 0.0 HB3 C:ASP24 4.1 85.4 1.0 N C:ASP24 4.2 70.5 1.0 OE1 C:GLU68 4.2 73.8 1.0 CA C:LEU28 4.2 65.0 1.0 CB C:SER19 4.3 65.6 1.0 CA C:ASP24 4.3 71.8 1.0 N C:LEU28 4.3 65.2 1.0 C C:GLY23 4.3 73.2 1.0 N C:LYS25 4.3 71.7 1.0 H C:ASP24 4.4 84.6 1.0 N C:LYS29 4.4 65.9 1.0 CA C:LYS25 4.4 71.7 1.0 N C:LYS27 4.4 68.8 1.0 N C:GLU22 4.4 75.2 1.0 H C:ARG21 4.4 85.2 1.0 N C:GLY20 4.4 67.4 1.0 CG C:GLU32 4.5 66.9 1.0 HA3 C:GLY23 4.5 91.1 1.0 HA2 C:GLY20 4.5 84.5 1.0 CA C:LYS27 4.5 68.1 1.0 O C:GLY23 4.6 73.2 1.0 HB2 C:LYS27 4.7 79.8 1.0 HB2 C:GLU22 4.7 88.5 1.0 CB C:ASP24 4.7 71.2 1.0 C C:LEU28 4.7 64.8 1.0 CA C:GLY23 4.8 75.9 1.0 C C:LYS25 4.8 71.0 1.0 O C:TYR18 4.8 65.7 1.0 CA C:GLU22 4.8 74.0 1.0 N C:ARG21 4.8 71.0 1.0 N C:GLY23 4.8 77.0 1.0 HG3 C:GLU32 4.8 80.3 1.0 HD23 C:LEU28 4.8 75.3 1.0 HB2 C:GLU32 4.9 74.3 1.0 HB3 C:SER19 4.9 78.7 1.0 CA C:GLY20 4.9 70.4 1.0 CG C:LYS29 4.9 67.5 0.0 H C:HIS26 5.0 87.0 1.0 CE C:LYS29 5.0 74.3 0.0 HG2 C:GLU32 5.0 80.3 1.0

Calcium binding site 6 out of 8 in the X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca502 b:65.9 occ:1.00 O C:HOH602 2.2 64.3 1.0 OE1 C:GLU73 2.4 66.4 1.0 OE2 C:GLU73 2.4 65.8 1.0 O C:GLU68 2.5 65.2 1.0 OD1 C:ASP66 2.7 67.3 0.0 OD1 C:ASP64 2.7 69.3 1.0 OD1 C:ASP62 2.8 68.4 1.0 CD C:GLU73 2.8 65.7 1.0 OD2 C:ASP64 2.8 72.3 1.0 CG C:ASP64 2.9 69.7 1.0 H C:GLU68 3.3 81.2 1.0 HA C:ASP62 3.5 80.5 1.0 C C:GLU68 3.5 62.5 1.0 H C:ASP64 3.6 83.0 1.0 CG C:ASP66 3.7 67.5 0.0 CG C:ASP62 3.8 69.2 1.0 H C:ASP66 3.8 83.3 1.0 H C:ASP70 3.8 74.9 1.0 HA C:CYS69 3.8 72.9 1.0 N C:GLU68 3.9 67.6 1.0 H C:GLY67 3.9 80.7 1.0 CB C:ASP64 4.2 69.5 1.0 OD2 C:ASP66 4.2 68.4 0.0 CG C:GLU73 4.3 62.7 1.0 N C:ASP64 4.3 69.2 1.0 CA C:ASP62 4.3 67.1 1.0 H C:ASN63 4.3 81.7 1.0 HB2 C:ASP62 4.3 81.0 1.0 N C:GLY67 4.3 67.2 1.0 CA C:GLU68 4.3 64.7 1.0 CB C:ASP62 4.4 67.5 1.0 N C:CYS69 4.5 62.4 1.0 OD2 C:ASP70 4.5 70.9 1.0 HB3 C:ASP64 4.5 83.4 1.0 HB2 C:GLU68 4.5 77.3 1.0 N C:ASP66 4.5 69.4 1.0 N C:ASP70 4.5 62.4 1.0 CA C:CYS69 4.5 60.8 1.0 CA C:ASP64 4.6 67.5 1.0 HG2 C:GLU73 4.6 75.2 1.0 C C:ASP64 4.6 68.2 1.0 H C:GLY65 4.6 83.8 1.0 HB3 C:ASP70 4.7 77.6 1.0 N C:GLY65 4.7 69.8 1.0 OD2 C:ASP62 4.8 67.0 1.0 HG3 C:GLU73 4.8 75.2 1.0 N C:ASN63 4.8 68.0 1.0 C C:ASP66 4.8 70.2 1.0 HB2 C:GLU73 4.8 72.9 1.0 CB C:ASP66 4.8 67.1 0.0 C C:GLY67 4.9 68.0 1.0 HB2 C:ASP64 4.9 83.4 1.0 CG C:ASP70 4.9 63.6 1.0 HD3 C:LYS27 4.9 87.9 0.0 C C:ASP62 4.9 67.0 1.0 CA C:ASP66 5.0 67.9 1.0

Calcium binding site 7 out of 8 in the X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca501 b:72.0 occ:1.00 O D:SER19 2.2 74.8 1.0 O D:ASP24 2.2 75.1 1.0 OE1 D:GLU32 2.3 74.2 1.0 O D:HOH602 2.3 74.7 1.0 O D:LYS27 2.5 70.0 1.0 OE2 D:GLU32 2.5 71.2 1.0 O D:GLU22 2.6 81.7 1.0 CD D:GLU32 2.7 75.3 1.0 C D:SER19 3.2 71.2 1.0 HA D:SER19 3.3 80.6 1.0 C D:ASP24 3.4 76.4 1.0 HA D:LYS25 3.4 89.6 1.0 H D:GLU22 3.6 95.8 1.0 HA D:LEU28 3.7 87.6 1.0 C D:LYS27 3.7 71.2 1.0 CA D:SER19 3.8 67.2 1.0 H D:LYS27 3.8 87.5 1.0 C D:GLU22 3.8 80.3 1.0 H D:LYS29 3.8 95.5 1.0 HG2 D:LYS29 4.0 93.7 0.0 HB2 D:SER19 4.1 77.5 1.0 CA D:LYS25 4.2 74.7 1.0 N D:LYS25 4.2 75.7 1.0 N D:ASP24 4.2 76.3 1.0 OE1 D:GLU68 4.2 77.3 1.0 CG D:GLU32 4.2 79.1 1.0 HA2 D:GLY20 4.3 81.4 1.0 HE3 D:LYS29 4.3 95.5 0.0 N D:GLY20 4.3 67.6 1.0 HB3 D:ASP24 4.3 90.5 1.0 C D:GLY23 4.3 75.3 1.0 N D:GLU22 4.3 79.9 1.0 H D:ARG21 4.4 88.2 1.0 CA D:ASP24 4.4 75.5 1.0 N D:LYS27 4.4 72.9 1.0 CA D:LEU28 4.5 73.0 1.0 H D:ASP24 4.5 91.5 1.0 O D:GLY23 4.5 73.8 1.0 O D:TYR18 4.5 66.6 1.0 CB D:SER19 4.5 64.6 1.0 N D:LYS29 4.6 79.5 1.0 N D:LEU28 4.6 70.1 1.0 C D:LYS25 4.6 72.2 1.0 HA3 D:GLY23 4.6 92.9 1.0 HG3 D:GLU32 4.6 94.9 1.0 CA D:GLY20 4.6 67.8 1.0 N D:ARG21 4.6 73.5 1.0 CA D:LYS27 4.7 72.5 1.0 CA D:GLU22 4.7 79.2 1.0 HG2 D:GLU32 4.7 94.9 1.0 HB2 D:GLU22 4.7 95.4 1.0 N D:GLY23 4.7 81.4 1.0 C D:GLY20 4.8 70.2 1.0 HB2 D:GLU32 4.8 94.8 1.0 CA D:GLY23 4.8 77.4 1.0 H D:HIS26 4.8 85.4 1.0 N D:HIS26 4.9 71.2 1.0 HD23 D:LEU28 4.9 82.3 1.0 HB2 D:LYS27 4.9 87.8 0.0 CB D:ASP24 4.9 75.4 1.0 CG D:LYS29 4.9 78.1 0.0 N D:SER19 5.0 68.8 1.0 CB D:GLU32 5.0 79.0 1.0 HB3 D:GLU32 5.0 94.8 1.0 C D:LEU28 5.0 76.0 1.0

Calcium binding site 8 out of 8 in the X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of X-Ray Structure of Ca(2+)-S100B with Human Rage-Derived W61 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca502 b:93.4 occ:1.00 O D:GLU68 2.3 83.5 1.0 OD1 D:ASP66 2.4 90.1 1.0 O D:HOH603 2.4 84.7 1.0 OD1 D:ASP62 2.6 0.9 1.0 OD1 D:ASP64 2.8 0.5 1.0 OE2 D:GLU73 2.8 93.6 1.0 OE1 D:GLU73 3.0 86.1 1.0 H D:GLU68 3.1 0.3 1.0 H D:ASP66 3.1 0.0 1.0 CD D:GLU73 3.3 88.6 1.0 HA D:ASP62 3.3 0.5 1.0 H D:GLY67 3.3 0.4 1.0 CG D:ASP62 3.4 0.0 1.0 C D:GLU68 3.5 79.8 1.0 CG D:ASP66 3.5 88.9 1.0 CG D:ASP64 3.6 0.3 1.0 HB2 D:ASP62 3.7 0.8 1.0 N D:GLU68 3.7 85.3 1.0 N D:ASP66 3.7 95.8 1.0 N D:GLY67 3.8 92.9 1.0 OD2 D:ASP64 3.9 0.9 1.0 CB D:ASP62 3.9 0.7 1.0 H D:ASP64 3.9 0.1 1.0 HA D:CYS69 4.0 94.9 1.0 CA D:ASP62 4.0 0.8 1.0 CA D:GLU68 4.2 80.5 1.0 H D:ASP70 4.2 86.2 1.0 C D:ASP66 4.2 93.9 1.0 OD2 D:ASP66 4.3 83.6 1.0 CA D:ASP66 4.3 95.8 1.0 H D:GLY65 4.3 0.4 1.0 OD2 D:ASP62 4.3 0.1 1.0 CB D:ASP66 4.4 92.4 1.0 N D:GLY65 4.4 0.7 1.0 H D:ASN63 4.5 0.5 1.0 N D:CYS69 4.5 78.9 1.0 HB2 D:GLU68 4.5 92.9 1.0 C D:GLY67 4.6 89.6 1.0 C D:GLY65 4.6 92.8 1.0 CA D:GLY67 4.6 89.4 1.0 CA D:CYS69 4.7 79.1 1.0 C D:ASP64 4.7 1.0 1.0 N D:ASP64 4.7 0.4 1.0 HB3 D:ASP66 4.7 0.8 1.0 CG D:GLU73 4.8 86.2 1.0 C D:ASP62 4.8 0.1 1.0 HA2 D:GLY67 4.8 0.3 1.0 HB3 D:ASP62 4.9 0.8 1.0 N D:ASN63 4.9 0.6 1.0 CB D:ASP64 4.9 0.9 1.0 N D:ASP70 4.9 71.8 1.0 CA D:GLY65 4.9 96.5 1.0 HD3 D:LYS27 4.9 90.5 0.0 CA D:ASP64 5.0 0.4 1.0 CB D:GLU68 5.0 77.4 1.0 HA D:GLU68 5.0 96.6 1.0

J.L.Jensen, V.S.Indurthi, D.B.Neau, S.W.Vetter, C.L.Colbert. Structural Insights Into the Binding of the Human Receptor For Advanced Glycation End Products (Rage) By S100B, As Revealed By An S100B-Rage-Derived Peptide Complex. Acta Crystallogr.,Sect.D V. 71 1176 2015.
ISSN: ESSN 1399-0047
PubMed: 25945582
DOI: 10.1107/S1399004715004216