Manganese in PDB 4fbq: Crystal Structure of A Covalently Fused NBS1-MRE11 Complex with Two Manganese Ions Per Active Site

The structure of Crystal Structure of A Covalently Fused NBS1-MRE11 Complex with Two Manganese Ions Per Active Site, PDB code: 4fbq was solved by C.B.Schiller, K.Lammens, K.P.Hopfner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.41 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.256, 79.032, 222.968, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 25.7

The binding sites of Manganese atom in the Crystal Structure of A Covalently Fused NBS1-MRE11 Complex with Two Manganese Ions Per Active Site (pdb code 4fbq). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the Crystal Structure of A Covalently Fused NBS1-MRE11 Complex with Two Manganese Ions Per Active Site, PDB code: 4fbq:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in the Crystal Structure of A Covalently Fused NBS1-MRE11 Complex with Two Manganese Ions Per Active Site


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of A Covalently Fused NBS1-MRE11 Complex with Two Manganese Ions Per Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1501 b:49.0 occ:1.00 OD1 A:ASN1133 1.9 49.7 1.0 OD2 A:ASP1065 2.4 43.1 1.0 CE1 A:HIS1222 2.5 32.9 1.0 ND1 A:HIS1250 2.5 47.2 1.0 CG A:ASN1133 3.0 48.9 1.0 CE1 A:HIS1250 3.1 47.9 1.0 NE2 A:HIS1222 3.2 32.5 1.0 MN A:MN1502 3.2 36.4 1.0 CG A:HIS1250 3.5 47.3 1.0 CG A:ASP1065 3.5 43.3 1.0 ND2 A:ASN1133 3.5 48.3 1.0 ND1 A:HIS1222 3.6 33.3 1.0 CA A:HIS1250 3.9 47.4 1.0 OD1 A:ASP1065 3.9 44.2 1.0 CB A:HIS1250 3.9 47.0 1.0 O A:HIS1250 4.0 48.6 1.0 O A:HOH1649 4.0 52.3 1.0 OD2 A:ASP1025 4.0 33.1 1.0 NE2 A:HIS1250 4.1 49.1 1.0 CB A:ASN1133 4.3 48.8 1.0 CD2 A:HIS1250 4.3 48.6 1.0 O A:HOH1653 4.4 54.9 1.0 N A:ASN1133 4.4 47.8 1.0 C A:HIS1250 4.4 47.2 1.0 CD2 A:HIS1222 4.4 32.1 1.0 CG A:HIS1222 4.7 32.8 1.0 CB A:ASP1065 4.7 43.1 1.0 CD2 A:HIS1134 4.7 56.6 1.0 CA A:ASN1133 4.9 48.8 1.0

Manganese binding site 2 out of 4 in the Crystal Structure of A Covalently Fused NBS1-MRE11 Complex with Two Manganese Ions Per Active Site


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of A Covalently Fused NBS1-MRE11 Complex with Two Manganese Ions Per Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1502 b:36.4 occ:1.00 OD2 A:ASP1025 2.1 33.1 1.0 NE2 A:HIS1027 2.3 28.9 1.0 OD2 A:ASP1065 2.5 43.1 1.0 NE2 A:HIS1252 2.5 35.3 1.0 CE1 A:HIS1027 3.2 29.3 1.0 MN A:MN1501 3.2 49.0 1.0 CG A:ASP1025 3.3 32.9 1.0 CD2 A:HIS1252 3.3 34.8 1.0 CD2 A:HIS1027 3.4 28.0 1.0 CG A:ASP1065 3.4 43.3 1.0 CE1 A:HIS1252 3.6 34.5 1.0 CB A:ASP1065 3.7 43.1 1.0 O A:HOH1649 3.9 52.3 1.0 CB A:ASP1025 3.9 32.1 1.0 O A:HIS1250 3.9 48.6 1.0 NE2 A:HIS1222 4.3 32.5 1.0 OD1 A:ASP1025 4.3 32.8 1.0 ND1 A:HIS1027 4.3 29.1 1.0 CG A:HIS1027 4.5 28.7 1.0 CG A:HIS1252 4.5 35.3 1.0 OD1 A:ASP1065 4.6 44.2 1.0 CE1 A:HIS1222 4.6 32.9 1.0 CA A:HIS1250 4.6 47.4 1.0 C A:HIS1250 4.7 47.2 1.0 ND1 A:HIS1252 4.7 36.2 1.0 OD1 A:ASN1133 4.7 49.7 1.0 CA A:ASP1025 4.8 32.6 1.0

Manganese binding site 3 out of 4 in the Crystal Structure of A Covalently Fused NBS1-MRE11 Complex with Two Manganese Ions Per Active Site


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Crystal Structure of A Covalently Fused NBS1-MRE11 Complex with Two Manganese Ions Per Active Site within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn1501 b:36.0 occ:1.00 OD1 B:ASP1025 2.1 31.8 1.0 NE2 B:HIS1027 2.2 29.1 1.0 OD2 B:ASP1065 2.4 34.8 1.0 NE2 B:HIS1252 2.4 32.7 1.0 CE1 B:HIS1027 2.9 28.5 1.0 MN B:MN1502 3.2 42.4 1.0 CG B:ASP1025 3.2 31.4 1.0 CD2 B:HIS1252 3.3 31.4 1.0 CG B:ASP1065 3.3 34.7 1.0 CD2 B:HIS1027 3.4 28.1 1.0 CE1 B:HIS1252 3.4 31.8 1.0 CB B:ASP1065 3.5 34.1 1.0 CB B:ASP1025 3.8 31.4 1.0 O B:HIS1250 4.0 39.3 1.0 ND1 B:HIS1027 4.1 28.8 1.0 OD2 B:ASP1025 4.3 31.7 1.0 CG B:HIS1027 4.4 28.7 1.0 CG B:HIS1252 4.5 32.8 1.0 OD1 B:ASP1065 4.5 34.5 1.0 ND1 B:HIS1252 4.5 33.0 1.0 CE1 B:HIS1222 4.5 28.4 1.0 NE2 B:HIS1222 4.7 28.7 1.0 CA B:ASP1025 4.7 32.0 1.0 CA B:HIS1250 4.8 38.1 1.0 C B:HIS1250 4.8 39.0 1.0 ND1 B:HIS1250 4.8 38.6 1.0

Manganese binding site 4 out of 4 in the Crystal Structure of A Covalently Fused NBS1-MRE11 Complex with Two Manganese Ions Per Active Site


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Crystal Structure of A Covalently Fused NBS1-MRE11 Complex with Two Manganese Ions Per Active Site within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn1502 b:42.4 occ:1.00 OD2 B:ASP1065 2.1 34.8 1.0 ND1 B:HIS1250 2.4 38.6 1.0 NE2 B:HIS1222 2.4 28.7 1.0 OD1 B:ASN1133 2.5 41.8 1.0 CE1 B:HIS1250 3.1 38.7 1.0 CG B:ASP1065 3.2 34.7 1.0 MN B:MN1501 3.2 36.0 1.0 CE1 B:HIS1222 3.2 28.4 1.0 CD2 B:HIS1222 3.5 28.4 1.0 CG B:ASN1133 3.5 41.3 1.0 CG B:HIS1250 3.5 38.3 1.0 OD1 B:ASP1065 3.7 34.5 1.0 OD1 B:ASP1025 3.9 31.8 1.0 ND2 B:ASN1133 3.9 41.0 1.0 CA B:HIS1250 4.0 38.1 1.0 CB B:HIS1250 4.0 37.1 1.0 O B:HIS1250 4.2 39.3 1.0 NE2 B:HIS1250 4.3 39.9 1.0 ND1 B:HIS1222 4.4 28.4 1.0 CB B:ASP1065 4.4 34.1 1.0 N B:ASN1133 4.5 40.9 1.0 CD2 B:HIS1250 4.5 39.6 1.0 CG B:HIS1222 4.6 28.9 1.0 C B:HIS1250 4.6 39.0 1.0 CD2 B:HIS1134 4.8 34.7 0.9 CB B:ASN1133 4.8 42.1 1.0

C.B.Schiller, K.Lammens, I.Guerini, B.Coordes, H.Feldmann, F.Schlauderer, C.Mockel, A.Schele, K.Strasser, S.P.Jackson, K.P.Hopfner. Structure of MRE11-NBS1 Complex Yields Insights Into Ataxia-Telangiectasia-Like Disease Mutations and Dna Damage Signaling. Nat.Struct.Mol.Biol. V. 19 693 2012.
ISSN: ISSN 1545-9993
PubMed: 22705791
DOI: 10.1038/NSMB.2323