Iron in PDB 4oj8: Crystal Structure of Carbapenem Synthase in Complex with (3S,5S)- Carbapenam

All present enzymatic activity of Crystal Structure of Carbapenem Synthase in Complex with (3S,5S)- Carbapenam:
1.14.20.3;

The structure of Crystal Structure of Carbapenem Synthase in Complex with (3S,5S)- Carbapenam, PDB code: 4oj8 was solved by A.K.Boal, A.C.Rosenzweig, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	80.251, 165.778, 146.580, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 23.6

The binding sites of Iron atom in the Crystal Structure of Carbapenem Synthase in Complex with (3S,5S)- Carbapenam (pdb code 4oj8). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Crystal Structure of Carbapenem Synthase in Complex with (3S,5S)- Carbapenam, PDB code: 4oj8:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Crystal Structure of Carbapenem Synthase in Complex with (3S,5S)- Carbapenam


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 Carbapenem Synthase in Complex with (3S,5S)- Carbapenam within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:37.7 occ:1.00 OD1 A:ASP103 2.1 35.6 1.0 NE2 A:HIS101 2.1 35.7 1.0 NE2 A:HIS251 2.2 34.6 1.0 O2 A:AKG302 2.2 41.9 1.0 O5 A:AKG302 2.2 42.5 1.0 O A:HOH401 2.4 45.0 1.0 C1 A:AKG302 2.9 42.3 1.0 C2 A:AKG302 2.9 43.6 1.0 CE1 A:HIS101 3.1 34.9 1.0 CG A:ASP103 3.1 35.2 1.0 CD2 A:HIS101 3.1 35.2 1.0 CD2 A:HIS251 3.1 34.4 1.0 CE1 A:HIS251 3.2 34.1 1.0 OD2 A:ASP103 3.4 36.3 1.0 O1 A:AKG302 4.1 43.9 1.0 ND1 A:HIS101 4.2 35.3 1.0 CG A:HIS101 4.2 35.2 1.0 ND1 A:HIS251 4.3 34.2 1.0 CG A:HIS251 4.3 34.4 1.0 C3 A:AKG302 4.4 42.9 1.0 CB A:ASP103 4.5 34.6 1.0 CA A:ASP103 4.8 34.1 1.0 N A:ASP103 4.8 33.3 1.0 C4 A:AKG302 4.9 42.6 1.0

Iron binding site 2 out of 3 in the Crystal Structure of Carbapenem Synthase in Complex with (3S,5S)- Carbapenam


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 Carbapenem Synthase in Complex with (3S,5S)- Carbapenam within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:39.7 occ:1.00 OD1 B:ASP103 2.0 39.8 1.0 O5 B:AKG302 2.1 50.5 1.0 NE2 B:HIS101 2.1 37.3 1.0 NE2 B:HIS251 2.2 35.9 1.0 O1 B:AKG302 2.3 49.6 1.0 O B:HOH521 2.6 66.4 1.0 C2 B:AKG302 2.9 51.1 1.0 C1 B:AKG302 3.0 50.5 1.0 CG B:ASP103 3.0 40.0 1.0 CD2 B:HIS101 3.1 36.5 1.0 CE1 B:HIS251 3.1 35.6 1.0 CE1 B:HIS101 3.1 35.9 1.0 CD2 B:HIS251 3.2 36.0 1.0 OD2 B:ASP103 3.3 40.9 1.0 O2 B:AKG302 4.1 50.6 1.0 ND1 B:HIS101 4.2 36.4 1.0 ND1 B:HIS251 4.2 36.0 1.0 CG B:HIS101 4.2 36.3 1.0 CG B:HIS251 4.3 36.2 1.0 CB B:ASP103 4.4 38.9 1.0 C3 B:AKG302 4.4 49.5 1.0 CD B:2TQ304 4.4 54.1 1.0 CA B:ASP103 4.7 39.1 1.0 N B:ASP103 4.8 38.4 1.0 C4 B:AKG302 4.9 48.9 1.0 CG B:2TQ304 5.0 55.7 1.0

Iron binding site 3 out of 3 in the Crystal Structure of Carbapenem Synthase in Complex with (3S,5S)- Carbapenam


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 Carbapenem Synthase in Complex with (3S,5S)- Carbapenam within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe301 b:41.4 occ:1.00 NE2 C:HIS101 2.1 38.6 1.0 NE2 C:HIS251 2.2 38.0 1.0 O C:HOH538 2.2 52.6 1.0 O5 C:AKG302 2.2 43.4 1.0 OD1 C:ASP103 2.2 39.2 1.0 O1 C:AKG302 2.3 46.9 1.0 C1 C:AKG302 2.9 45.7 1.0 C2 C:AKG302 2.9 45.7 1.0 CE1 C:HIS251 3.1 37.9 1.0 CD2 C:HIS101 3.1 40.2 1.0 CE1 C:HIS101 3.1 39.3 1.0 CD2 C:HIS251 3.2 37.0 1.0 CG C:ASP103 3.2 39.9 1.0 OD2 C:ASP103 3.5 39.9 1.0 O2 C:AKG302 4.0 47.2 1.0 ND1 C:HIS251 4.2 37.4 1.0 ND1 C:HIS101 4.2 38.9 1.0 CG C:HIS101 4.2 39.2 1.0 CG C:HIS251 4.3 37.4 1.0 C3 C:AKG302 4.4 43.2 1.0 CD C:2TQ303 4.4 62.7 1.0 CB C:ASP103 4.6 39.4 1.0 CA C:ASP103 4.9 39.8 1.0 C4 C:AKG302 4.9 44.0 1.0 CG C:2TQ303 5.0 62.8 1.0 N C:ASP103 5.0 38.3 1.0

W.C.Chang, Y.Guo, C.Wang, S.E.Butch, A.C.Rosenzweig, A.K.Boal, C.Krebs, J.M.Bollinger. Mechanism of the C5 Stereoinversion Reaction in the Biosynthesis of Carbapenem Antibiotics. Science V. 343 1140 2014.
ISSN: ISSN 0036-8075
PubMed: 24604200
DOI: 10.1126/SCIENCE.1248000