Iron in PDB 2zzi: Crystal Structure of TTHA1623 in A Di-Iron-Bound Form

The structure of Crystal Structure of TTHA1623 in A Di-Iron-Bound Form, PDB code: 2zzi was solved by A.Yamamura, A.Okada, Y.Kameda, J.Ohtsuka, N.Nakagawa, A.Ebihara, S.Yokoyama, S.Kuramitsu, K.Nagata, M.Tanokura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.95 / 2.80
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	78.572, 78.572, 71.925, 90.00, 90.00, 120.00
R / Rfree (%)	26.7 / 29.9

The binding sites of Iron atom in the Crystal Structure of TTHA1623 in A Di-Iron-Bound Form (pdb code 2zzi). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of TTHA1623 in A Di-Iron-Bound Form, PDB code: 2zzi:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of TTHA1623 in A Di-Iron-Bound Form


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of TTHA1623 in A Di-Iron-Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe208 b:36.1 occ:1.00 O A:HOH211 1.7 20.0 1.0 NE2 A:HIS125 2.1 43.7 1.0 OD2 A:ASP144 2.1 46.8 1.0 NE2 A:HIS54 2.3 39.7 1.0 ND1 A:HIS56 2.5 43.7 1.0 CD2 A:HIS125 2.9 40.0 1.0 CD2 A:HIS54 3.1 41.7 1.0 CE1 A:HIS125 3.1 42.4 1.0 CG A:ASP144 3.1 42.6 1.0 CG A:HIS56 3.2 42.5 1.0 FE A:FE209 3.2 28.8 1.0 CE1 A:HIS54 3.3 38.7 1.0 CE1 A:HIS56 3.3 39.2 1.0 O A:ACT210 3.4 28.0 1.0 CB A:HIS56 3.5 41.1 1.0 CB A:ASP144 3.6 38.9 1.0 NE2 A:HIS59 3.8 39.0 1.0 CD2 A:HIS59 4.0 41.8 1.0 CG A:HIS125 4.1 40.4 1.0 ND1 A:HIS125 4.1 39.9 1.0 OD1 A:ASP144 4.1 39.3 1.0 CD2 A:HIS56 4.2 43.5 1.0 CG A:HIS54 4.2 40.4 1.0 NE2 A:HIS56 4.2 41.3 1.0 OD1 A:ASP58 4.3 41.4 1.0 ND1 A:HIS54 4.3 40.4 1.0 C A:ACT210 4.6 25.6 1.0 OD2 A:ASP58 4.7 39.6 1.0 CE1 A:HIS59 4.8 39.5 1.0 CG A:ASP58 5.0 41.5 1.0 CA A:HIS56 5.0 42.4 1.0

Iron binding site 2 out of 4 in the Crystal Structure of TTHA1623 in A Di-Iron-Bound Form


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of TTHA1623 in A Di-Iron-Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe209 b:28.8 occ:1.00 NE2 A:HIS184 2.1 41.2 1.0 OD2 A:ASP58 2.1 39.6 1.0 OD2 A:ASP144 2.2 46.8 1.0 NE2 A:HIS59 2.3 39.0 1.0 O A:HOH211 2.5 20.0 1.0 O A:ACT210 3.0 28.0 1.0 CG A:ASP144 3.0 42.6 1.0 CD2 A:HIS59 3.0 41.8 1.0 CG A:ASP58 3.1 41.5 1.0 CD2 A:HIS184 3.1 41.7 1.0 OD1 A:ASP144 3.1 39.3 1.0 CE1 A:HIS184 3.1 39.6 1.0 FE A:FE208 3.2 36.1 1.0 OD1 A:ASP58 3.2 41.4 1.0 OXT A:ACT210 3.4 19.7 1.0 CE1 A:HIS59 3.4 39.5 1.0 C A:ACT210 3.5 25.6 1.0 ND1 A:HIS184 4.2 38.5 1.0 CG A:HIS184 4.2 39.0 1.0 CG A:HIS59 4.2 41.9 1.0 NE2 A:HIS54 4.3 39.7 1.0 ND1 A:HIS59 4.4 43.1 1.0 CB A:ASP144 4.4 38.9 1.0 CB A:ASP58 4.5 39.5 1.0 CE1 A:HIS54 4.7 38.7 1.0 CH3 A:ACT210 4.8 27.1 1.0 NE2 A:HIS125 4.9 43.7 1.0

Iron binding site 3 out of 4 in the Crystal Structure of TTHA1623 in A Di-Iron-Bound Form


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of TTHA1623 in A Di-Iron-Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe208 b:34.1 occ:1.00 O B:HOH211 1.7 25.1 1.0 OD2 B:ASP144 2.1 46.8 1.0 NE2 B:HIS125 2.1 43.7 1.0 NE2 B:HIS54 2.3 39.6 1.0 ND1 B:HIS56 2.5 43.7 1.0 CD2 B:HIS125 3.0 40.1 1.0 CD2 B:HIS54 3.1 41.7 1.0 CG B:ASP144 3.1 42.5 1.0 CE1 B:HIS125 3.1 42.4 1.0 FE B:FE209 3.2 29.7 1.0 CG B:HIS56 3.2 42.5 1.0 CE1 B:HIS54 3.3 38.6 1.0 CE1 B:HIS56 3.4 39.2 1.0 CB B:HIS56 3.5 41.1 1.0 CB B:ASP144 3.6 38.9 1.0 OXT B:ACT210 3.7 24.0 1.0 NE2 B:HIS59 3.8 39.0 1.0 CD2 B:HIS59 4.0 41.7 1.0 OD1 B:ASP144 4.1 39.2 1.0 CG B:HIS125 4.1 40.4 1.0 ND1 B:HIS125 4.2 39.9 1.0 OD1 B:ASP58 4.2 41.4 1.0 CD2 B:HIS56 4.2 43.5 1.0 CG B:HIS54 4.3 40.3 1.0 NE2 B:HIS56 4.3 41.3 1.0 ND1 B:HIS54 4.3 40.3 1.0 OD2 B:ASP58 4.7 39.6 1.0 CE1 B:HIS59 4.7 39.5 1.0 C B:ACT210 4.8 23.4 1.0 CG B:ASP58 4.9 41.5 1.0 CA B:HIS56 5.0 42.4 1.0

Iron binding site 4 out of 4 in the Crystal Structure of TTHA1623 in A Di-Iron-Bound Form


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of TTHA1623 in A Di-Iron-Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe209 b:29.7 occ:1.00 NE2 B:HIS184 2.1 41.1 1.0 OD2 B:ASP144 2.1 46.8 1.0 OD2 B:ASP58 2.2 39.6 1.0 NE2 B:HIS59 2.2 39.0 1.0 O B:HOH211 2.4 25.1 1.0 CG B:ASP144 2.9 42.5 1.0 CD2 B:HIS59 3.0 41.7 1.0 OD1 B:ASP144 3.0 39.2 1.0 CD2 B:HIS184 3.0 41.6 1.0 CG B:ASP58 3.1 41.5 1.0 CE1 B:HIS184 3.1 39.6 1.0 OXT B:ACT210 3.2 24.0 1.0 FE B:FE208 3.2 34.1 1.0 OD1 B:ASP58 3.3 41.4 1.0 CE1 B:HIS59 3.3 39.5 1.0 O B:ACT210 3.4 19.5 1.0 C B:ACT210 3.6 23.4 1.0 ND1 B:HIS184 4.2 38.6 1.0 CG B:HIS184 4.2 39.0 1.0 CG B:HIS59 4.2 41.9 1.0 NE2 B:HIS54 4.2 39.6 1.0 ND1 B:HIS59 4.3 43.1 1.0 CB B:ASP144 4.4 38.9 1.0 CB B:ASP58 4.5 39.4 1.0 CE1 B:HIS54 4.6 38.6 1.0 NE2 B:HIS125 4.9 43.7 1.0 CH3 B:ACT210 5.0 26.1 1.0

A.Yamamura, A.Okada, Y.Kameda, J.Ohtsuka, N.Nakagawa, A.Ebihara, K.Nagata, M.Tanokura. Structure of TTHA1623, A Novel Metallo-Beta-Lactamase Superfamily Protein From Thermus Thermophilus HB8 Acta Crystallogr.,Sect.F V. 65 455 2009.
ISSN: ESSN 1744-3091
PubMed: 19407375
DOI: 10.1107/S174430910901361X