Iron in PDB 4erg: Evidence For A Dual Role of An Active Site Histidine in Alpha-Amino- Beta-Carboxymuconate-Epsilon-Semialdehyde Decarboxylase

The structure of Evidence For A Dual Role of An Active Site Histidine in Alpha-Amino- Beta-Carboxymuconate-Epsilon-Semialdehyde Decarboxylase, PDB code: 4erg was solved by L.Huo, A.J.Fielding, Y.Chen, T.Li, H.Iwaki, J.P.Hosler, L.Chen, Y.Hasegawa, L.Que Jr., A.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	83.77 / 2.79
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	90.425, 90.425, 167.532, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 27.3

The binding sites of Iron atom in the Evidence For A Dual Role of An Active Site Histidine in Alpha-Amino- Beta-Carboxymuconate-Epsilon-Semialdehyde Decarboxylase (pdb code 4erg). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Evidence For A Dual Role of An Active Site Histidine in Alpha-Amino- Beta-Carboxymuconate-Epsilon-Semialdehyde Decarboxylase, PDB code: 4erg:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Evidence For A Dual Role of An Active Site Histidine in Alpha-Amino- Beta-Carboxymuconate-Epsilon-Semialdehyde Decarboxylase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Evidence For A Dual Role of An Active Site Histidine in Alpha-Amino- Beta-Carboxymuconate-Epsilon-Semialdehyde Decarboxylase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:68.0 occ:1.00 NE2 A:HIS11 2.0 58.5 1.0 OH A:TYR228 2.1 69.2 1.0 NE2 A:HIS177 2.3 65.5 1.0 OD2 A:ASP294 2.4 81.5 1.0 NE2 A:HIS9 2.4 61.0 1.0 CD2 A:HIS11 2.9 59.1 1.0 CE1 A:HIS11 3.0 56.4 1.0 CG A:ASP294 3.2 66.4 1.0 CD2 A:HIS177 3.2 64.4 1.0 CE1 A:HIS177 3.2 56.8 1.0 CZ A:TYR228 3.3 65.9 1.0 CD2 A:HIS9 3.3 66.0 1.0 CE1 A:HIS9 3.3 59.8 1.0 OD1 A:ASP294 3.5 72.2 1.0 CE2 A:TYR228 4.0 55.4 1.0 CG A:HIS11 4.1 60.8 1.0 ND1 A:HIS11 4.1 61.7 1.0 CE1 A:TYR228 4.2 65.1 1.0 CB A:ASP294 4.3 65.4 1.0 ND1 A:HIS177 4.4 53.4 1.0 CG A:HIS177 4.4 56.3 1.0 ND1 A:HIS9 4.5 63.6 1.0 CG A:HIS9 4.5 62.8 1.0 CA A:ASP294 4.7 58.5 1.0 CD1 A:PHE297 4.7 69.7 1.0 CE1 A:PHE297 4.8 65.1 1.0

Iron binding site 2 out of 2 in the Evidence For A Dual Role of An Active Site Histidine in Alpha-Amino- Beta-Carboxymuconate-Epsilon-Semialdehyde Decarboxylase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Evidence For A Dual Role of An Active Site Histidine in Alpha-Amino- Beta-Carboxymuconate-Epsilon-Semialdehyde Decarboxylase within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:70.9 occ:1.00 NE2 B:HIS11 2.1 67.3 1.0 OH B:TYR228 2.2 65.2 1.0 OD1 B:ASP294 2.2 86.6 1.0 NE2 B:HIS9 2.3 62.4 1.0 NE2 B:HIS177 2.3 78.3 1.0 CD2 B:HIS11 3.0 72.0 1.0 CG B:ASP294 3.0 80.7 1.0 CE1 B:HIS9 3.1 66.3 1.0 CE1 B:HIS11 3.2 77.0 1.0 CD2 B:HIS177 3.2 73.6 1.0 CZ B:TYR228 3.3 69.9 1.0 CE1 B:HIS177 3.4 81.4 1.0 CD2 B:HIS9 3.4 71.8 1.0 OD2 B:ASP294 3.5 82.7 1.0 CE2 B:TYR228 3.8 67.5 1.0 CB B:ASP294 4.2 77.3 1.0 CG B:HIS11 4.2 63.4 1.0 ND1 B:HIS11 4.2 63.9 1.0 ND1 B:HIS9 4.3 66.6 1.0 CE1 B:TYR228 4.3 64.1 1.0 CG B:HIS177 4.4 82.9 1.0 CG B:HIS9 4.5 63.9 1.0 ND1 B:HIS177 4.5 90.6 1.0 CA B:ASP294 4.7 78.7 1.0 CH2 B:TRP194 4.8 0.1 1.0 CZ2 B:TRP194 4.8 0.1 1.0 CD1 B:PHE297 4.9 0.8 1.0

L.Huo, A.J.Fielding, Y.Chen, T.Li, H.Iwaki, J.P.Hosler, L.Chen, Y.Hasegawa, L.Que, A.Liu. Evidence For A Dual Role of An Active Site Histidine in Alpha-Amino-Beta-Carboxymuconate-Epsilon-Semialdehyde Decarboxylase Biochemistry V. 51 5811 2012.
ISSN: ISSN 0006-2960
PubMed: 22746257
DOI: 10.1021/BI300635B