Chlorine in PDB 3v4v: Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376

The structure of Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376, PDB code: 3v4v was solved by Y.Yu, J.Zhu, T.A.Springer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 3.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	127.580, 123.530, 154.160, 90.00, 112.63, 90.00
R / Rfree (%)	19.7 / 23.1

The structure of Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376 also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Magnesium	(Mg)	2 atoms
Calcium	(Ca)	10 atoms

The binding sites of Chlorine atom in the Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376 (pdb code 3v4v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376, PDB code: 3v4v:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl4000 b:0.0 occ:1.00 CL1 B:0DU4000 0.0 0.0 1.0 C20 B:0DU4000 1.7 0.1 1.0 C19 B:0DU4000 2.7 76.5 1.0 C22 B:0DU4000 2.7 0.2 1.0 C17 B:0DU4000 3.0 1.0 1.0 O18 B:0DU4000 3.4 90.7 1.0 F07 B:0DU4000 3.4 0.1 1.0 F06 B:0DU4000 3.4 96.8 1.0 N16 B:0DU4000 3.7 0.0 1.0 C05 B:0DU4000 4.0 0.3 1.0 C25 B:0DU4000 4.0 76.5 1.0 C23 B:0DU4000 4.0 0.1 1.0 C30 B:0DU4000 4.1 58.9 1.0 C31 B:0DU4000 4.2 98.1 1.0 C13 B:0DU4000 4.2 65.1 1.0 C10 B:0DU4000 4.4 69.7 1.0 C12 B:0DU4000 4.5 96.9 1.0 C24 B:0DU4000 4.5 0.4 1.0 O B:ASN235 4.5 66.9 1.0 C11 B:0DU4000 4.6 51.6 1.0 C15 B:0DU4000 4.7 56.0 1.0 F08 B:0DU4000 4.8 0.2 1.0 O B:LEU236 4.8 75.6 1.0 C14 B:0DU4000 4.8 73.3 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl4000 b:1.0 occ:1.00 CL2 B:0DU4000 0.0 1.0 1.0 C25 B:0DU4000 1.7 76.5 1.0 C19 B:0DU4000 2.7 76.5 1.0 C24 B:0DU4000 2.7 0.4 1.0 C17 B:0DU4000 3.0 1.0 1.0 CB B:TYR143 3.2 80.4 1.0 N16 B:0DU4000 3.5 0.0 1.0 O28 B:0DU4000 3.6 0.3 1.0 CG B:TYR143 3.6 94.8 1.0 O18 B:0DU4000 3.7 90.7 1.0 CA B:GLY234 3.7 85.7 1.0 CD B:PRO198 3.8 77.4 1.0 O B:PRO196 3.9 89.6 1.0 C20 B:0DU4000 4.0 0.1 1.0 C23 B:0DU4000 4.0 0.1 1.0 N B:ASN235 4.0 74.8 1.0 CD2 B:TYR143 4.2 97.8 1.0 CD1 B:TYR143 4.2 59.4 1.0 C B:GLY234 4.3 90.7 1.0 O B:ASN235 4.4 66.9 1.0 CA B:CYS197 4.5 87.4 1.0 C22 B:0DU4000 4.5 0.2 1.0 C27 B:0DU4000 4.5 89.2 1.0 C15 B:0DU4000 4.5 56.0 1.0 O B:SER233 4.6 95.2 1.0 N B:PRO198 4.6 80.0 1.0 CA B:TYR143 4.6 49.6 1.0 CG B:PRO198 4.8 93.6 1.0 C B:PRO196 4.8 65.7 1.0 N B:GLY234 4.9 63.1 1.0 C B:CYS197 4.9 58.2 1.0 N B:TYR143 4.9 79.7 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl4000 b:0.7 occ:1.00 CL1 D:0DU4000 0.0 0.7 1.0 C20 D:0DU4000 1.7 0.5 1.0 C19 D:0DU4000 2.7 0.5 1.0 C22 D:0DU4000 2.7 1.0 1.0 C17 D:0DU4000 3.0 0.7 1.0 F08 D:0DU4000 3.3 0.3 1.0 O18 D:0DU4000 3.4 84.5 1.0 N16 D:0DU4000 3.7 0.4 1.0 C30 D:0DU4000 3.8 0.7 1.0 O D:ASN235 4.0 74.5 1.0 C25 D:0DU4000 4.0 0.2 1.0 C23 D:0DU4000 4.0 0.8 1.0 C31 D:0DU4000 4.0 77.0 1.0 O D:LEU236 4.1 66.2 1.0 C13 D:0DU4000 4.2 0.2 1.0 C24 D:0DU4000 4.5 0.9 1.0 C05 D:0DU4000 4.6 0.3 1.0 C10 D:0DU4000 4.6 71.5 1.0 C15 D:0DU4000 4.6 79.9 1.0 CA D:LEU236 4.7 63.2 1.0 C D:LEU236 4.7 65.3 1.0 C14 D:0DU4000 4.8 55.8 1.0 C12 D:0DU4000 4.8 70.1 1.0 CD2 D:LEU236 4.8 64.1 1.0 C11 D:0DU4000 5.0 97.9 1.0 F06 D:0DU4000 5.0 0.7 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl4000 b:0.3 occ:1.00 CL2 D:0DU4000 0.0 0.3 1.0 C25 D:0DU4000 1.7 0.2 1.0 C19 D:0DU4000 2.7 0.5 1.0 C24 D:0DU4000 2.7 0.9 1.0 C17 D:0DU4000 3.0 0.7 1.0 N16 D:0DU4000 3.5 0.4 1.0 CD D:PRO198 3.5 98.0 1.0 CB D:TYR143 3.6 77.4 1.0 O18 D:0DU4000 3.6 84.5 1.0 O D:PRO196 3.7 88.2 1.0 CG D:TYR143 3.9 0.1 1.0 CA D:GLY234 4.0 86.6 1.0 C20 D:0DU4000 4.0 0.5 1.0 C23 D:0DU4000 4.0 0.8 1.0 N D:ASN235 4.3 85.7 1.0 N D:PRO198 4.3 94.6 1.0 CA D:CYS197 4.3 0.0 1.0 O28 D:0DU4000 4.3 0.7 1.0 CD2 D:TYR143 4.3 79.8 1.0 CD1 D:TYR143 4.4 74.5 1.0 O D:ASN235 4.5 74.5 1.0 CG D:PRO198 4.5 97.5 1.0 C22 D:0DU4000 4.5 1.0 1.0 C15 D:0DU4000 4.5 79.9 1.0 C D:GLY234 4.6 0.3 1.0 C D:CYS197 4.6 79.8 1.0 C D:PRO196 4.6 72.5 1.0 C27 D:0DU4000 4.6 0.4 1.0 N D:CYS197 4.9 0.6 1.0 O D:SER233 4.9 0.7 1.0 CB D:PRO198 5.0 88.3 1.0

Y.Yu, J.Zhu, L.Z.Mi, T.Walz, H.Sun, J.Chen, T.A.Springer. Structural Specializations of A4B7, An Integrin That Mediates Rolling Adhesion J.Cell Biol. V. 196 131 2012.
ISSN: ISSN 0021-9525
PubMed: 22232704
DOI: 10.1083/JCB.201110023