Iron in PDB 3t4h: Crystal Structure of Alkb in Complex with Fe(III) and N-Oxalyl-S-(3- Nitrobenzyl)-L-Cysteine

The structure of Crystal Structure of Alkb in Complex with Fe(III) and N-Oxalyl-S-(3- Nitrobenzyl)-L-Cysteine, PDB code: 3t4h was solved by J.Ma, W.S.Aik, M.A.Mcdonough, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.14 / 1.65
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	36.661, 38.830, 40.274, 77.64, 75.44, 66.42
R / Rfree (%)	15.9 / 18.7

The binding sites of Iron atom in the Crystal Structure of Alkb in Complex with Fe(III) and N-Oxalyl-S-(3- Nitrobenzyl)-L-Cysteine (pdb code 3t4h). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Crystal Structure of Alkb in Complex with Fe(III) and N-Oxalyl-S-(3- Nitrobenzyl)-L-Cysteine, PDB code: 3t4h:

Iron binding site 1 out of 1 in the Crystal Structure of Alkb in Complex with Fe(III) and N-Oxalyl-S-(3- Nitrobenzyl)-L-Cysteine


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 Alkb in Complex with Fe(III) and N-Oxalyl-S-(3- Nitrobenzyl)-L-Cysteine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe300 b:23.7 occ:1.00 OD1 B:ASP133 2.1 24.6 1.0 NE2 B:HIS187 2.1 22.1 1.0 OAI B:MD5217 2.2 25.4 1.0 NE2 B:HIS131 2.2 22.5 1.0 OAH B:MD5217 2.2 18.8 1.0 O B:HOH386 2.4 32.7 0.6 CAB B:MD5217 2.8 22.5 1.0 CAA B:MD5217 2.8 27.1 1.0 CG B:ASP133 2.9 32.2 1.0 OD2 B:ASP133 3.1 42.1 1.0 CE1 B:HIS187 3.1 21.2 1.0 CE1 B:HIS131 3.1 20.6 1.0 CD2 B:HIS187 3.1 21.3 1.0 CD2 B:HIS131 3.1 20.3 1.0 OAJ B:MD5217 4.0 26.5 1.0 N B:MD5217 4.1 21.4 1.0 ND1 B:HIS187 4.2 19.4 1.0 ND1 B:HIS131 4.2 20.4 1.0 CG B:HIS187 4.3 21.0 1.0 CG B:HIS131 4.3 23.4 1.0 CAO B:MD5217 4.3 34.9 1.0 O8 B:EPE1 4.3 45.5 1.0 CB B:ASP133 4.4 24.9 1.0 CAN B:MD5217 4.5 35.1 1.0 SAL B:MD5217 4.5 55.7 1.0 CAM B:MD5217 4.5 38.1 1.0 NH2 B:ARG210 4.6 31.1 1.0 N4 B:EPE1 4.8 36.9 1.0 N B:ASP133 4.9 25.2 1.0 C3 B:EPE1 4.9 35.9 1.0 CA B:MD5217 4.9 18.1 1.0 CAP B:MD5217 4.9 34.7 1.0 C2 B:EPE1 4.9 34.4 1.0 CA B:ASP133 5.0 25.0 1.0

E.C.Woon, M.Demetriades, E.A.Bagg, W.Aik, S.M.Krylova, J.H.Ma, M.Chan, L.J.Walport, D.W.Wegman, K.N.Dack, M.A.Mcdonough, S.N.Krylov, C.J.Schofield. Dynamic Combinatorial Mass Spectrometry Leads to Inhibitors of A 2-Oxoglutarate-Dependent Nucleic Acid Demethylase. J.Med.Chem. V. 55 2173 2012.
ISSN: ISSN 0022-2623
PubMed: 22263962
DOI: 10.1021/JM201417E