Iron in PDB 4j1x: Crystal Structure of Fe(II)-Hppe with Alternative Substrate (S)-1-Hpp

The structure of Crystal Structure of Fe(II)-Hppe with Alternative Substrate (S)-1-Hpp, PDB code: 4j1x was solved by C.L.Drennan, M.Dey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.80
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	111.456, 111.456, 151.419, 90.00, 90.00, 90.00
R / Rfree (%)	25.1 / 26.7

The binding sites of Iron atom in the Crystal Structure of Fe(II)-Hppe with Alternative Substrate (S)-1-Hpp (pdb code 4j1x). 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 Fe(II)-Hppe with Alternative Substrate (S)-1-Hpp, PDB code: 4j1x:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Crystal Structure of Fe(II)-Hppe with Alternative Substrate (S)-1-Hpp


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 Fe(II)-Hppe with Alternative Substrate (S)-1-Hpp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:57.8 occ:1.00 O2 A:1JJ202 2.0 72.7 1.0 NE2 A:HIS138 2.1 61.6 1.0 OE1 A:GLU142 2.2 58.7 1.0 NE2 A:HIS180 2.2 57.3 1.0 O3 A:1JJ202 2.3 70.7 1.0 O A:HOH303 3.0 50.7 1.0 P1 A:1JJ202 3.1 72.9 1.0 CD A:GLU142 3.1 57.7 1.0 CD2 A:HIS138 3.1 62.9 1.0 CE1 A:HIS138 3.2 62.8 1.0 CE1 A:HIS180 3.2 57.1 1.0 C1 A:1JJ202 3.2 71.9 1.0 CD2 A:HIS180 3.2 56.5 1.0 OE2 A:GLU142 3.4 59.0 1.0 O4 A:1JJ202 3.9 73.9 1.0 ND2 A:ASN135 4.0 75.7 1.0 CG A:HIS138 4.3 64.5 1.0 ND1 A:HIS138 4.3 64.3 1.0 ND1 A:HIS180 4.3 56.8 1.0 O1 A:1JJ202 4.3 73.5 1.0 CG A:HIS180 4.4 56.2 1.0 C2 A:1JJ202 4.4 70.8 1.0 OD1 A:ASN197 4.4 58.2 1.0 CG A:GLU142 4.5 55.2 1.0 CB A:GLU142 4.8 52.9 1.0

Iron binding site 2 out of 3 in the Crystal Structure of Fe(II)-Hppe with Alternative Substrate (S)-1-Hpp


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 Fe(II)-Hppe with Alternative Substrate (S)-1-Hpp within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:59.1 occ:1.00 OE1 B:GLU142 2.1 59.5 1.0 NE2 B:HIS138 2.2 59.9 1.0 NE2 B:HIS180 2.2 57.3 1.0 O2 B:1JJ202 2.3 72.5 1.0 O3 B:1JJ202 2.5 66.8 1.0 CD B:GLU142 3.1 57.7 1.0 P1 B:1JJ202 3.1 70.7 1.0 CE1 B:HIS180 3.2 57.6 1.0 CD2 B:HIS138 3.2 61.9 1.0 CE1 B:HIS138 3.2 61.0 1.0 C1 B:1JJ202 3.2 70.2 1.0 CD2 B:HIS180 3.2 56.8 1.0 OE2 B:GLU142 3.4 57.5 1.0 O4 B:1JJ202 3.6 73.6 1.0 ND2 B:ASN135 4.0 74.5 1.0 ND1 B:HIS180 4.3 56.6 1.0 ND1 B:HIS138 4.3 62.0 1.0 CG B:HIS138 4.3 63.0 1.0 CG B:HIS180 4.4 55.6 1.0 CG B:GLU142 4.4 54.6 1.0 OD1 B:ASN197 4.5 54.1 1.0 O1 B:1JJ202 4.6 72.7 1.0 C2 B:1JJ202 4.6 68.2 1.0 CB B:GLU142 4.8 52.3 1.0

Iron binding site 3 out of 3 in the Crystal Structure of Fe(II)-Hppe with Alternative Substrate (S)-1-Hpp


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 Fe(II)-Hppe with Alternative Substrate (S)-1-Hpp within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:57.3 occ:1.00 O2 C:1JJ202 1.7 51.7 1.0 OE1 C:GLU142 2.1 58.3 1.0 NE2 C:HIS138 2.1 60.4 1.0 NE2 C:HIS180 2.3 57.0 1.0 O3 C:1JJ202 2.5 56.9 1.0 P1 C:1JJ202 3.0 53.0 1.0 CD C:GLU142 3.1 57.5 1.0 CD2 C:HIS138 3.1 61.6 1.0 CE1 C:HIS138 3.1 61.8 1.0 CE1 C:HIS180 3.3 55.8 1.0 CD2 C:HIS180 3.4 56.0 1.0 C1 C:1JJ202 3.4 53.8 1.0 OE2 C:GLU142 3.4 59.6 1.0 O1 C:1JJ202 4.0 53.3 1.0 ND2 C:ASN135 4.1 73.7 1.0 O4 C:1JJ202 4.2 52.2 1.0 ND1 C:HIS138 4.3 62.2 1.0 CG C:HIS138 4.3 62.1 1.0 OD1 C:ASN197 4.3 53.2 1.0 CG C:GLU142 4.4 54.4 1.0 C2 C:1JJ202 4.4 50.8 1.0 ND1 C:HIS180 4.4 55.2 1.0 CG C:HIS180 4.5 54.3 1.0 CB C:GLU142 4.8 51.5 1.0

W.C.Chang, M.Dey, P.Liu, S.O.Mansoorabadi, S.J.Moon, Z.K.Zhao, C.L.Drennan, H.W.Liu. Mechanistic Studies of An Unprecedented Enzyme-Catalysed 1,2-Phosphono-Migration Reaction. Nature V. 496 114 2013.
ISSN: ISSN 0028-0836
PubMed: 23552950
DOI: 10.1038/NATURE11998