Manganese in PDB 1lfa: CD11A I-Domain with Bound Mn++

The structure of CD11A I-Domain with Bound Mn++, PDB code: 1lfa was solved by D.J.Leahy, A.Qu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	6.00 / 1.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	131.130, 45.450, 66.130, 90.00, 99.80, 90.00
R / Rfree (%)	19 / 25.1

The structure of CD11A I-Domain with Bound Mn++ also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Manganese atom in the CD11A I-Domain with Bound Mn++ (pdb code 1lfa). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the CD11A I-Domain with Bound Mn++, PDB code: 1lfa:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the CD11A I-Domain with Bound Mn++


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of CD11A I-Domain with Bound Mn++ within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn500 b:11.1 occ:1.00 O A:HOH1 2.0 9.3 1.0 O A:HOH2 2.0 10.1 1.0 OD1 A:ASP239 2.0 11.1 1.0 OG A:SER141 2.1 12.6 1.0 OG A:SER139 2.1 9.9 1.0 HG A:SER139 2.2 18.0 1.0 H1 A:HOH2 2.3 0.0 1.0 CL A:CL501 2.5 14.3 1.0 HG A:SER141 2.5 18.0 1.0 H1 A:HOH1 2.6 0.0 1.0 H2 A:HOH1 2.7 0.0 1.0 H2 A:HOH2 2.8 0.0 1.0 CB A:SER139 3.1 4.6 1.0 CG A:ASP239 3.1 10.6 1.0 CB A:SER141 3.3 11.6 1.0 H A:SER141 3.4 18.0 1.0 OD2 A:ASP239 3.6 11.7 1.0 H1 A:HOH530 3.8 0.0 1.0 O A:ASP239 4.0 12.8 1.0 OD1 A:ASP137 4.0 7.2 1.0 OG1 A:THR206 4.0 6.5 1.0 OD2 A:ASP137 4.0 7.3 1.0 C A:ASP239 4.1 9.3 1.0 HG1 A:THR206 4.2 18.0 1.0 H1 A:HOH533 4.2 0.0 1.0 N A:SER141 4.2 11.2 1.0 N A:GLY240 4.3 7.8 1.0 H A:ASP239 4.3 18.0 1.0 O A:HOH530 4.3 14.6 1.0 CA A:SER141 4.3 13.4 1.0 H A:LEU142 4.4 18.0 1.0 CA A:SER139 4.4 9.5 1.0 CG A:ASP137 4.4 7.9 1.0 CB A:ASP239 4.4 8.7 1.0 CA A:GLY240 4.5 9.1 1.0 H2 A:HOH530 4.5 0.0 1.0 C A:SER139 4.7 9.3 1.0 CA A:ASP239 4.7 9.1 1.0 H A:SER139 4.7 18.0 1.0 O A:HOH533 4.8 10.2 1.0 H A:GLY240 4.8 18.0 1.0 H1 A:HOH528 4.8 0.0 1.0 H2 A:HOH533 4.8 0.0 1.0 H A:MET140 4.9 18.0 1.0 O A:HOH528 4.9 9.5 1.0 N A:MET140 4.9 9.7 1.0 N A:ASP239 4.9 10.0 1.0 N A:LEU142 4.9 14.8 1.0

Manganese binding site 2 out of 2 in the CD11A I-Domain with Bound Mn++


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of CD11A I-Domain with Bound Mn++ within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn500 b:12.0 occ:1.00 HG B:SER139 1.5 18.0 1.0 O B:HOH3 2.0 7.1 1.0 O B:HOH4 2.0 14.0 1.0 OD1 B:ASP239 2.0 9.7 1.0 OG B:SER139 2.1 12.6 1.0 OG B:SER141 2.1 11.9 1.0 H1 B:HOH4 2.5 0.0 1.0 CL B:CL501 2.5 16.9 1.0 H2 B:HOH3 2.6 0.0 1.0 HG B:SER141 2.6 18.0 1.0 H2 B:HOH4 2.7 0.0 1.0 H1 B:HOH3 2.8 0.0 1.0 CG B:ASP239 3.1 12.3 1.0 CB B:SER139 3.2 8.1 1.0 CB B:SER141 3.3 11.4 1.0 OD2 B:ASP239 3.4 11.8 1.0 H B:SER141 3.5 18.0 1.0 HG1 B:THR206 4.0 18.0 1.0 OG1 B:THR206 4.0 9.7 1.0 O B:ASP239 4.0 13.8 1.0 H2 B:HOH585 4.0 0.0 1.0 OD2 B:ASP137 4.1 13.1 1.0 C B:ASP239 4.1 14.1 1.0 OD1 B:ASP137 4.1 12.6 1.0 N B:SER141 4.2 14.9 1.0 O B:HOH586 4.3 17.1 1.0 H1 B:HOH585 4.3 0.0 1.0 N B:GLY240 4.3 14.4 1.0 CA B:SER141 4.3 13.0 1.0 H B:ASP239 4.4 18.0 1.0 H B:LEU142 4.4 18.0 1.0 CB B:ASP239 4.4 10.7 1.0 CA B:GLY240 4.4 10.3 1.0 CA B:SER139 4.4 9.5 1.0 CG B:ASP137 4.5 8.4 1.0 O B:HOH585 4.6 10.4 1.0 H2 B:HOH586 4.7 0.0 1.0 H B:SER139 4.7 18.0 1.0 CA B:ASP239 4.7 12.1 1.0 C B:SER139 4.7 12.9 1.0 H B:GLY240 4.7 18.0 1.0 H1 B:HOH589 4.8 0.0 1.0 N B:LEU142 4.9 12.0 1.0 O B:HOH589 4.9 13.2 1.0 H1 B:HOH586 5.0 0.0 1.0 H B:MET140 5.0 18.0 1.0 N B:ASP239 5.0 8.5 1.0 N B:MET140 5.0 11.9 1.0

A.Qu, D.J.Leahy. Crystal Structure of the I-Domain From the CD11A/CD18 (Lfa-1, Alpha L Beta 2) Integrin. Proc.Natl.Acad.Sci.Usa V. 92 10277 1995.
ISSN: ISSN 0027-8424
PubMed: 7479767
DOI: 10.1073/PNAS.92.22.10277