Arsenic in PDB 3fcu: Structure of Headpiece of Integrin AIIBB3 in Open Conformation

The structure of Structure of Headpiece of Integrin AIIBB3 in Open Conformation, PDB code: 3fcu was solved by J.Zhu, B.-H.Luo, T.Xiao, C.Zhang, N.Nishida, T.A.Springer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.59 / 2.90
Space group	P 62
Cell size a, b, c (Å), α, β, γ (°)	332.093, 332.093, 88.288, 90.00, 90.00, 120.00
R / Rfree (%)	17.4 / 19.7

The structure of Structure of Headpiece of Integrin AIIBB3 in Open Conformation also contains other interesting chemical elements:

Magnesium	(Mg)	6 atoms
Calcium	(Ca)	18 atoms

The binding sites of Arsenic atom in the Structure of Headpiece of Integrin AIIBB3 in Open Conformation (pdb code 3fcu). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 3 binding sites of Arsenic where determined in the Structure of Headpiece of Integrin AIIBB3 in Open Conformation, PDB code: 3fcu:
Jump to Arsenic binding site number: 1; 2; 3;

Arsenic binding site 1 out of 3 in the Structure of Headpiece of Integrin AIIBB3 in Open Conformation


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Structure of Headpiece of Integrin AIIBB3 in Open Conformation within 5.0Å range: probe atom residue distance (Å) B Occ B:As462 b:0.6 occ:1.00 AS B:CAC462 0.0 0.6 1.0 O1 B:CAC462 1.7 0.5 1.0 O2 B:CAC462 1.7 0.5 1.0 C1 B:CAC462 2.0 0.8 1.0 C2 B:CAC462 2.0 0.0 1.0 MG B:MG2001 3.1 39.7 1.0 ND2 B:ASN215 3.5 52.5 1.0 OE1 B:GLU220 3.6 45.4 1.0 N B:SER123 3.7 52.8 1.0 N B:TYR122 3.7 54.1 1.0 O B:ASN215 3.8 50.7 1.0 O C:HOH464 3.9 29.2 1.0 CB B:SER121 3.9 51.8 1.0 OG B:SER121 4.0 51.0 1.0 CB B:TYR122 4.1 55.1 1.0 OG B:SER123 4.2 51.9 1.0 CB B:SER123 4.2 52.8 1.0 CA B:TYR122 4.3 52.6 1.0 N B:ASN215 4.4 50.5 1.0 C B:TYR122 4.4 53.2 1.0 C B:SER121 4.5 53.9 1.0 CA B:SER123 4.5 52.6 1.0 CG B:ASN215 4.5 49.1 1.0 CD B:GLU220 4.6 49.3 1.0 C B:ASN215 4.6 46.4 1.0 CA B:SER121 4.8 52.7 1.0 OE2 B:GLU220 4.8 46.7 1.0 O B:ASP217 4.9 46.3 1.0 CA B:ASN215 5.0 47.8 1.0

Arsenic binding site 2 out of 3 in the Structure of Headpiece of Integrin AIIBB3 in Open Conformation


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Structure of Headpiece of Integrin AIIBB3 in Open Conformation within 5.0Å range: probe atom residue distance (Å) B Occ D:As462 b:99.8 occ:1.00 AS D:CAC462 0.0 99.8 1.0 O2 D:CAC462 1.7 96.1 1.0 O1 D:CAC462 1.7 91.3 1.0 C2 D:CAC462 2.0 1.0 1.0 C1 D:CAC462 2.0 99.4 1.0 MG D:MG2001 3.2 43.0 1.0 ND2 D:ASN215 3.4 52.7 1.0 OE1 D:GLU220 3.5 45.1 1.0 O C:HOH460 3.7 32.1 1.0 N D:TYR122 3.8 54.0 1.0 N D:SER123 3.8 51.8 1.0 O D:ASN215 3.9 51.2 1.0 CB D:SER121 4.0 51.5 1.0 OG D:SER123 4.1 52.8 1.0 CB D:TYR122 4.1 55.4 1.0 OG D:SER121 4.2 49.6 1.0 N D:ASN215 4.3 50.1 1.0 CB D:SER123 4.3 52.3 1.0 CA D:TYR122 4.3 52.7 1.0 C D:TYR122 4.5 53.2 1.0 CG D:ASN215 4.5 49.1 1.0 CD D:GLU220 4.5 49.9 1.0 C D:SER121 4.5 53.4 1.0 C D:ASN215 4.6 47.5 1.0 CA D:SER123 4.7 52.3 1.0 CA D:SER121 4.8 52.6 1.0 OE2 D:GLU220 4.9 47.3 1.0 O D:ASP217 4.9 46.1 1.0 CA D:ASN215 4.9 48.4 1.0

Arsenic binding site 3 out of 3 in the Structure of Headpiece of Integrin AIIBB3 in Open Conformation


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Structure of Headpiece of Integrin AIIBB3 in Open Conformation within 5.0Å range: probe atom residue distance (Å) B Occ F:As462 b:0.8 occ:1.00 AS F:CAC462 0.0 0.8 1.0 O2 F:CAC462 1.7 0.2 1.0 O1 F:CAC462 1.7 0.0 1.0 C2 F:CAC462 2.0 0.4 1.0 C1 F:CAC462 2.0 0.5 1.0 MG F:MG2001 3.2 37.5 1.0 ND2 F:ASN215 3.5 52.1 1.0 OE1 F:GLU220 3.5 45.6 1.0 N F:SER123 3.7 52.1 1.0 N F:TYR122 3.7 54.2 1.0 O F:ASN215 3.9 50.8 1.0 O C:HOH466 4.0 43.3 1.0 CB F:SER121 4.0 51.5 1.0 CB F:TYR122 4.1 55.0 1.0 OG F:SER123 4.2 51.6 1.0 OG F:SER121 4.2 49.6 1.0 CB F:SER123 4.2 52.4 1.0 CA F:TYR122 4.3 53.0 1.0 N F:ASN215 4.4 50.3 1.0 C F:TYR122 4.4 53.3 1.0 CG F:ASN215 4.5 49.6 1.0 C F:SER121 4.5 54.0 1.0 CA F:SER123 4.5 52.1 1.0 C F:ASN215 4.6 46.6 1.0 CD F:GLU220 4.6 49.5 1.0 CA F:SER121 4.8 52.6 1.0 OE2 F:GLU220 4.9 46.4 1.0 CA F:ASN215 5.0 47.6 1.0 O F:ASP217 5.0 45.7 1.0

J.Zhu, B.H.Luo, T.Xiao, C.Zhang, N.Nishida, T.A.Springer. Structure of A Complete Integrin Ectodomain in A Physiologic Resting State and Activation and Deactivation By Applied Forces. Mol.Cell V. 32 849 2008.
ISSN: ISSN 1097-2765
PubMed: 19111664
DOI: 10.1016/J.MOLCEL.2008.11.018