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

Protein crystallography data

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

Other elements in 3v4v:

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

Chlorine Binding Sites:

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 3v4v

Go back to Chlorine Binding Sites List in 3v4v
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 3v4v

Go back to Chlorine Binding Sites List in 3v4v
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 3v4v

Go back to Chlorine Binding Sites List in 3v4v
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 3v4v

Go back to Chlorine Binding Sites List in 3v4v
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

Reference:

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
Page generated: Sat Dec 12 10:16:46 2020

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