Fluorine 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:

Magnesium	(Mg)	2 atoms
Calcium	(Ca)	10 atoms
Chlorine	(Cl)	4 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376, PDB code: 3v4v:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F4000 b:96.8 occ:1.00 F06 B:0DU4000 0.0 96.8 1.0 C05 B:0DU4000 1.3 0.3 1.0 F08 B:0DU4000 2.1 0.2 1.0 F07 B:0DU4000 2.2 0.1 1.0 C04 B:0DU4000 2.2 81.5 1.0 C09 B:0DU4000 3.1 63.4 1.0 C03 B:0DU4000 3.2 0.7 1.0 CE1 A:TYR187 3.2 85.9 1.0 C10 B:0DU4000 3.4 69.7 1.0 CL1 B:0DU4000 3.4 0.0 1.0 C31 B:0DU4000 3.6 98.1 1.0 OH A:TYR187 3.6 87.8 1.0 CZ A:TYR187 3.7 0.9 1.0 CD1 A:TYR187 4.1 83.6 1.0 C11 B:0DU4000 4.2 51.6 1.0 C32 B:0DU4000 4.3 0.6 1.0 C02 B:0DU4000 4.4 88.6 1.0 C30 B:0DU4000 4.6 58.9 1.0 N34 B:0DU4000 4.8 63.1 1.0 CE2 A:TYR187 4.9 0.6 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F4000 b:0.1 occ:1.00 F07 B:0DU4000 0.0 0.1 1.0 C05 B:0DU4000 1.4 0.3 1.0 F08 B:0DU4000 2.2 0.2 1.0 F06 B:0DU4000 2.2 96.8 1.0 C04 B:0DU4000 2.3 81.5 1.0 C09 B:0DU4000 2.9 63.4 1.0 C10 B:0DU4000 2.9 69.7 1.0 C11 B:0DU4000 3.0 51.6 1.0 CL1 B:0DU4000 3.4 0.0 1.0 C03 B:0DU4000 3.5 0.7 1.0 C31 B:0DU4000 3.8 98.1 1.0 C12 B:0DU4000 3.9 96.9 1.0 C32 B:0DU4000 4.3 0.6 1.0 C30 B:0DU4000 4.5 58.9 1.0 C13 B:0DU4000 4.5 65.1 1.0 C02 B:0DU4000 4.7 88.6 1.0 O18 B:0DU4000 4.8 90.7 1.0 N34 B:0DU4000 5.0 63.1 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 B:F4000 b:0.2 occ:1.00 F08 B:0DU4000 0.0 0.2 1.0 C05 B:0DU4000 1.3 0.3 1.0 F06 B:0DU4000 2.1 96.8 1.0 F07 B:0DU4000 2.2 0.1 1.0 C04 B:0DU4000 2.2 81.5 1.0 C03 B:0DU4000 2.6 0.7 1.0 C09 B:0DU4000 3.6 63.4 1.0 OH A:TYR187 3.6 87.8 1.0 C02 B:0DU4000 3.9 88.6 1.0 CZ A:TYR187 4.0 0.9 1.0 CE1 A:TYR187 4.2 85.9 1.0 C10 B:0DU4000 4.3 69.7 1.0 C32 B:0DU4000 4.6 0.6 1.0 C01 B:0DU4000 4.7 46.7 1.0 N34 B:0DU4000 4.8 63.1 1.0 CL1 B:0DU4000 4.8 0.0 1.0 C11 B:0DU4000 4.8 51.6 1.0 CE2 A:TYR187 4.9 0.6 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F4000 b:0.7 occ:1.00 F06 D:0DU4000 0.0 0.7 1.0 C05 D:0DU4000 1.3 0.3 1.0 F08 D:0DU4000 2.1 0.3 1.0 F07 D:0DU4000 2.2 0.3 1.0 C04 D:0DU4000 2.2 0.1 1.0 C09 D:0DU4000 3.0 92.7 1.0 C03 D:0DU4000 3.2 83.5 1.0 C11 D:0DU4000 3.2 97.9 1.0 C10 D:0DU4000 3.3 71.5 1.0 C12 D:0DU4000 4.2 70.1 1.0 C32 D:0DU4000 4.3 70.7 1.0 C31 D:0DU4000 4.3 77.0 1.0 C02 D:0DU4000 4.4 86.1 1.0 N34 D:0DU4000 4.8 86.1 1.0 CL1 D:0DU4000 5.0 0.7 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 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:F4000 b:0.3 occ:1.00 F07 D:0DU4000 0.0 0.3 1.0 C05 D:0DU4000 1.4 0.3 1.0 F08 D:0DU4000 2.2 0.3 1.0 F06 D:0DU4000 2.2 0.7 1.0 C04 D:0DU4000 2.3 0.1 1.0 C03 D:0DU4000 2.6 83.5 1.0 OH C:TYR187 3.5 91.6 1.0 C09 D:0DU4000 3.6 92.7 1.0 CZ C:TYR187 4.0 0.8 1.0 C02 D:0DU4000 4.0 86.1 1.0 CE1 C:TYR187 4.2 92.5 1.0 C10 D:0DU4000 4.4 71.5 1.0 C32 D:0DU4000 4.7 70.7 1.0 C01 D:0DU4000 4.8 94.6 1.0 N34 D:0DU4000 4.8 86.1 1.0 CE2 C:TYR187 4.8 0.5 1.0 C11 D:0DU4000 4.9 97.9 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of A4B7 Headpiece Complexed with Fab Act-1 and RO0505376


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 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:F4000 b:0.3 occ:1.00 F08 D:0DU4000 0.0 0.3 1.0 C05 D:0DU4000 1.3 0.3 1.0 F06 D:0DU4000 2.1 0.7 1.0 F07 D:0DU4000 2.2 0.3 1.0 C04 D:0DU4000 2.3 0.1 1.0 C09 D:0DU4000 2.9 92.7 1.0 C10 D:0DU4000 2.9 71.5 1.0 C31 D:0DU4000 3.3 77.0 1.0 CL1 D:0DU4000 3.3 0.7 1.0 C03 D:0DU4000 3.4 83.5 1.0 C11 D:0DU4000 3.5 97.9 1.0 C30 D:0DU4000 4.1 0.7 1.0 CE1 C:TYR187 4.1 92.5 1.0 C32 D:0DU4000 4.2 70.7 1.0 C12 D:0DU4000 4.3 70.1 1.0 OH C:TYR187 4.4 91.6 1.0 C13 D:0DU4000 4.6 0.2 1.0 C02 D:0DU4000 4.6 86.1 1.0 CZ C:TYR187 4.6 0.8 1.0 N34 D:0DU4000 4.9 86.1 1.0 O18 D:0DU4000 4.9 84.5 1.0 C20 D:0DU4000 4.9 0.5 1.0 CD1 C:TYR187 5.0 85.1 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