Iron in PDB 4uam: 1.8 Angstrom Crystal Structure of Imp-1 Metallo-Beta-Lactamase with A Mixed Iron-Zinc Center in the Active Site

The structure of 1.8 Angstrom Crystal Structure of Imp-1 Metallo-Beta-Lactamase with A Mixed Iron-Zinc Center in the Active Site, PDB code: 4uam was solved by T.J.Carruthers, P.D.Carr, C.J.Jackson, G.Otting, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.93 / 1.80
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	49.990, 75.910, 82.360, 83.45, 75.30, 74.01
R / Rfree (%)	16.2 / 18.2

The structure of 1.8 Angstrom Crystal Structure of Imp-1 Metallo-Beta-Lactamase with A Mixed Iron-Zinc Center in the Active Site also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Iron atom in the 1.8 Angstrom Crystal Structure of Imp-1 Metallo-Beta-Lactamase with A Mixed Iron-Zinc Center in the Active Site (pdb code 4uam). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the 1.8 Angstrom Crystal Structure of Imp-1 Metallo-Beta-Lactamase with A Mixed Iron-Zinc Center in the Active Site, PDB code: 4uam:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the 1.8 Angstrom Crystal Structure of Imp-1 Metallo-Beta-Lactamase with A Mixed Iron-Zinc Center in the Active Site


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of 1.8 Angstrom Crystal Structure of Imp-1 Metallo-Beta-Lactamase with A Mixed Iron-Zinc Center in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:18.5 occ:0.84 OB2 A:FLC303 2.0 17.8 0.9 ND1 A:HIS79 2.1 15.0 1.0 NE2 A:HIS139 2.1 17.1 1.0 NE2 A:HIS77 2.1 16.1 1.0 OD1 A:CSD158 2.5 20.6 0.3 CD2 A:HIS77 2.9 17.6 1.0 CBC A:FLC303 2.9 23.8 0.9 HD2 A:HIS77 2.9 21.1 1.0 HB2 A:HIS79 2.9 16.2 1.0 CD2 A:HIS139 3.0 15.9 1.0 OB1 A:FLC303 3.0 25.0 0.9 CE1 A:HIS79 3.0 16.2 1.0 CG A:HIS79 3.0 14.5 1.0 HD2 A:HIS139 3.1 19.1 1.0 CE1 A:HIS139 3.2 16.0 1.0 HE1 A:HIS79 3.2 19.4 1.0 CE1 A:HIS77 3.3 18.7 1.0 CB A:HIS79 3.4 13.5 1.0 HE1 A:HIS139 3.4 19.2 1.0 HB3 A:HIS79 3.5 16.2 1.0 HB3 A:CSD158 3.6 26.6 0.3 HB3 A:CSD158 3.6 26.2 0.3 HE1 A:HIS77 3.6 22.4 1.0 HB2 A:CSD158 3.6 26.6 0.4 SG A:CSD158 3.6 21.7 0.4 SG A:CSD158 3.7 22.0 0.3 HB2 A:CSD158 3.7 26.6 0.3 HB3 A:CSD158 3.7 26.6 0.4 ZN A:ZN302 3.8 21.8 0.4 SG A:CSD158 3.8 21.9 0.3 HB2 A:CSD158 3.8 26.2 0.3 OD1 A:ASP81 3.8 18.0 1.0 CB A:CSD158 3.9 22.2 0.4 CB A:CSD158 3.9 22.2 0.3 CB A:CSD158 3.9 21.8 0.3 HG23 A:THR140 4.1 15.4 1.0 CG A:HIS77 4.1 15.2 1.0 HG21 A:THR140 4.1 15.4 1.0 NE2 A:HIS79 4.1 16.5 1.0 OG2 A:FLC303 4.2 28.1 0.9 CD2 A:HIS79 4.2 15.4 1.0 CG A:HIS139 4.2 13.8 1.0 ND1 A:HIS139 4.2 16.6 1.0 OD2 A:ASP81 4.3 19.1 1.0 ND1 A:HIS77 4.3 14.8 1.0 CB A:FLC303 4.3 30.6 0.9 CG A:ASP81 4.5 19.0 1.0 OHB A:FLC303 4.5 30.2 0.9 O A:HOH572 4.6 47.8 1.0 CG2 A:THR140 4.6 12.8 1.0 OD2 A:CSD158 4.6 22.7 0.3 H A:HIS79 4.6 17.3 1.0 CGC A:FLC303 4.6 29.9 0.9 OD1 A:CSD158 4.6 21.7 0.3 HD21 A:ASN167 4.7 43.0 1.0 OD2 A:CSD158 4.7 21.1 0.3 CA A:HIS79 4.8 14.2 1.0 OA2 A:FLC303 4.8 53.0 0.9 HE2 A:HIS79 4.9 19.8 1.0

Iron binding site 2 out of 4 in the 1.8 Angstrom Crystal Structure of Imp-1 Metallo-Beta-Lactamase with A Mixed Iron-Zinc Center in the Active Site


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of 1.8 Angstrom Crystal Structure of Imp-1 Metallo-Beta-Lactamase with A Mixed Iron-Zinc Center in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:20.3 occ:0.84 ND1 B:HIS79 2.0 20.2 1.0 OB1 B:FLC303 2.0 18.1 0.9 NE2 B:HIS139 2.1 17.6 1.0 NE2 B:HIS77 2.1 20.3 1.0 OD1 B:CSD158 2.6 24.5 0.3 CBC B:FLC303 2.9 27.8 0.9 CD2 B:HIS77 2.9 20.5 1.0 HD2 B:HIS77 3.0 24.6 1.0 CE1 B:HIS79 3.0 21.5 1.0 HB2 B:HIS79 3.0 20.1 1.0 CG B:HIS79 3.0 18.6 1.0 OB2 B:FLC303 3.1 25.2 0.9 CD2 B:HIS139 3.1 19.7 1.0 CE1 B:HIS139 3.1 18.9 1.0 HE1 B:HIS79 3.1 25.8 1.0 HD2 B:HIS139 3.2 23.6 1.0 CE1 B:HIS77 3.3 21.0 1.0 HE1 B:HIS139 3.3 22.7 1.0 CB B:HIS79 3.4 16.8 1.0 HB3 B:CSD158 3.6 29.3 0.3 HB3 B:HIS79 3.6 20.1 1.0 HB3 B:CSD158 3.6 29.0 0.3 HE1 B:HIS77 3.6 25.1 1.0 SG B:CSD158 3.6 24.4 0.4 HB2 B:CSD158 3.6 29.3 0.4 HB2 B:CSD158 3.7 29.3 0.3 HB3 B:CSD158 3.7 29.3 0.4 SG B:CSD158 3.8 24.6 0.3 HB2 B:CSD158 3.8 29.0 0.3 ZN B:ZN302 3.8 19.7 0.4 SG B:CSD158 3.9 24.7 0.3 OD1 B:ASP81 3.9 20.9 1.0 CB B:CSD158 3.9 24.4 0.4 CB B:CSD158 3.9 24.4 0.3 CB B:CSD158 3.9 24.2 0.3 HG23 B:THR140 4.0 20.5 1.0 HG21 B:THR140 4.1 20.5 1.0 NE2 B:HIS79 4.1 22.5 1.0 CD2 B:HIS79 4.1 20.2 1.0 CG B:HIS77 4.2 16.9 1.0 OG1 B:FLC303 4.2 30.5 0.9 ND1 B:HIS139 4.2 18.9 1.0 CG B:HIS139 4.2 17.5 1.0 ND1 B:HIS77 4.3 17.0 1.0 OD2 B:ASP81 4.3 25.9 1.0 CB B:FLC303 4.3 36.3 0.9 O B:HOH607 4.5 51.0 1.0 CG2 B:THR140 4.5 17.1 1.0 CG B:ASP81 4.5 23.1 1.0 OD2 B:CSD158 4.6 26.8 0.3 OHB B:FLC303 4.6 35.2 0.9 H B:HIS79 4.6 17.5 1.0 CGC B:FLC303 4.6 31.2 0.9 OD2 B:CSD158 4.7 24.2 0.3 OD1 B:CSD158 4.7 24.4 0.3 CA B:HIS79 4.9 14.9 1.0 HE2 B:HIS79 4.9 27.0 1.0 HG22 B:THR140 4.9 20.5 1.0 HD21 B:ASN167 4.9 46.8 1.0 HD1 B:HIS139 5.0 22.7 1.0 HD2 B:HIS79 5.0 24.2 1.0

Iron binding site 3 out of 4 in the 1.8 Angstrom Crystal Structure of Imp-1 Metallo-Beta-Lactamase with A Mixed Iron-Zinc Center in the Active Site


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of 1.8 Angstrom Crystal Structure of Imp-1 Metallo-Beta-Lactamase with A Mixed Iron-Zinc Center in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe301 b:19.7 occ:0.84 OB2 C:FLC303 2.0 20.6 0.9 ND1 C:HIS79 2.0 18.4 1.0 NE2 C:HIS139 2.0 18.8 1.0 NE2 C:HIS77 2.1 16.1 1.0 OD1 C:CSD158 2.7 21.7 0.3 CBC C:FLC303 2.9 24.2 0.9 CD2 C:HIS77 2.9 17.3 1.0 OB1 C:FLC303 3.0 20.1 0.9 CE1 C:HIS79 3.0 17.9 1.0 HB2 C:HIS79 3.0 19.6 1.0 HD2 C:HIS77 3.0 20.7 1.0 CD2 C:HIS139 3.0 21.2 1.0 CE1 C:HIS139 3.0 17.7 1.0 CG C:HIS79 3.1 19.2 1.0 HE1 C:HIS79 3.1 21.5 1.0 CE1 C:HIS77 3.2 15.9 1.0 HD2 C:HIS139 3.2 25.4 1.0 HE1 C:HIS139 3.2 21.2 1.0 CB C:HIS79 3.4 16.3 1.0 HE1 C:HIS77 3.5 19.0 1.0 HB3 C:CSD158 3.5 22.0 0.3 HB3 C:CSD158 3.5 21.6 0.3 SG C:CSD158 3.6 19.9 0.4 HB3 C:HIS79 3.6 19.6 1.0 HB2 C:CSD158 3.6 22.2 0.4 HB2 C:CSD158 3.7 22.0 0.3 HB3 C:CSD158 3.8 22.2 0.4 HB2 C:CSD158 3.8 21.6 0.3 SG C:CSD158 3.8 21.7 0.3 ZN C:ZN302 3.8 18.7 0.4 SG C:CSD158 3.9 22.2 0.3 OD1 C:ASP81 3.9 17.6 1.0 CB C:CSD158 3.9 18.5 0.4 CB C:CSD158 3.9 18.4 0.3 CB C:CSD158 3.9 18.0 0.3 HG23 C:THR140 4.0 19.8 1.0 HG21 C:THR140 4.1 19.8 1.0 NE2 C:HIS79 4.1 19.1 1.0 CG C:HIS77 4.1 15.7 1.0 ND1 C:HIS139 4.1 17.2 1.0 CG C:HIS139 4.2 17.3 1.0 CD2 C:HIS79 4.2 17.4 1.0 OG2 C:FLC303 4.2 26.9 0.9 ND1 C:HIS77 4.2 14.8 1.0 CB C:FLC303 4.3 33.7 0.9 OD2 C:ASP81 4.3 19.7 1.0 CG C:ASP81 4.5 20.4 1.0 CG2 C:THR140 4.5 16.5 1.0 OHB C:FLC303 4.6 35.8 0.9 H C:HIS79 4.6 16.2 1.0 CGC C:FLC303 4.6 30.4 0.9 OD1 C:CSD158 4.7 20.4 0.3 OD2 C:CSD158 4.7 20.8 0.3 OD2 C:CSD158 4.7 25.1 0.3 HD22 C:ASN167 4.8 44.7 1.0 CA C:HIS79 4.9 15.4 1.0 HE2 C:HIS79 4.9 22.9 1.0 HG22 C:THR140 4.9 19.8 1.0 HD1 C:HIS139 4.9 20.7 1.0

Iron binding site 4 out of 4 in the 1.8 Angstrom Crystal Structure of Imp-1 Metallo-Beta-Lactamase with A Mixed Iron-Zinc Center in the Active Site


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of 1.8 Angstrom Crystal Structure of Imp-1 Metallo-Beta-Lactamase with A Mixed Iron-Zinc Center in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe301 b:19.9 occ:0.84 OB1 D:FLC303 2.0 19.6 0.9 ND1 D:HIS79 2.0 18.8 1.0 NE2 D:HIS139 2.1 17.9 1.0 NE2 D:HIS77 2.1 16.3 1.0 OD1 D:CSD158 2.5 23.5 0.3 CBC D:FLC303 2.9 25.0 0.9 CD2 D:HIS77 2.9 17.1 1.0 HB2 D:HIS79 2.9 23.0 1.0 HD2 D:HIS77 3.0 20.5 1.0 OB2 D:FLC303 3.0 19.0 0.9 CE1 D:HIS79 3.0 22.6 1.0 CD2 D:HIS139 3.0 18.4 1.0 CG D:HIS79 3.0 18.3 1.0 CE1 D:HIS139 3.1 17.4 1.0 HD2 D:HIS139 3.2 22.0 1.0 HE1 D:HIS79 3.2 27.2 1.0 CE1 D:HIS77 3.2 18.5 1.0 HE1 D:HIS139 3.3 20.9 1.0 CB D:HIS79 3.4 19.2 1.0 HE1 D:HIS77 3.5 22.2 1.0 HB3 D:CSD158 3.6 24.4 0.3 HB3 D:HIS79 3.6 23.0 1.0 HB3 D:CSD158 3.6 23.7 0.3 SG D:CSD158 3.6 21.9 0.4 HB2 D:CSD158 3.6 25.1 0.4 SG D:CSD158 3.7 23.4 0.3 HB2 D:CSD158 3.7 24.4 0.3 HB3 D:CSD158 3.8 25.1 0.4 ZN D:ZN302 3.8 21.6 0.4 SG D:CSD158 3.8 22.6 0.3 HB2 D:CSD158 3.8 23.7 0.3 OD1 D:ASP81 3.9 18.5 1.0 CB D:CSD158 3.9 20.9 0.4 CB D:CSD158 3.9 20.3 0.3 CB D:CSD158 4.0 19.7 0.3 HG21 D:THR140 4.1 21.3 1.0 HG23 D:THR140 4.1 21.3 1.0 NE2 D:HIS79 4.1 19.6 1.0 CG D:HIS77 4.1 15.0 1.0 OG1 D:FLC303 4.1 30.1 0.9 CD2 D:HIS79 4.2 17.5 1.0 CG D:HIS139 4.2 14.6 1.0 ND1 D:HIS139 4.2 16.0 1.0 ND1 D:HIS77 4.2 15.9 1.0 CB D:FLC303 4.3 32.8 0.9 OD2 D:ASP81 4.3 18.1 1.0 CG D:ASP81 4.5 17.0 1.0 CG2 D:THR140 4.5 17.8 1.0 OD2 D:CSD158 4.5 25.4 0.3 OHB D:FLC303 4.6 30.8 0.9 CGC D:FLC303 4.6 32.1 0.9 H D:HIS79 4.6 15.6 1.0 OD2 D:CSD158 4.7 20.8 0.3 OD1 D:CSD158 4.7 21.4 0.3 HD22 D:ASN167 4.8 50.8 1.0 CA D:HIS79 4.8 16.9 1.0 HE2 D:HIS79 4.9 23.5 1.0 HG22 D:THR140 5.0 21.3 1.0 HD1 D:HIS139 5.0 19.2 1.0 OA2 D:FLC303 5.0 69.5 0.9

T.J.Carruthers, P.D.Carr, C.T.Loh, C.J.Jackson, G.Otting. Iron(III) Located in the Dinuclear Metallo-Beta-Lactamase Imp-1 By Pseudocontact Shifts. Angew.Chem.Int.Ed.Engl. 2014.
ISSN: ESSN 1521-3773
PubMed: 25320022
DOI: 10.1002/ANIE.201408693