Iron in PDB 4xf9: Cysteine Dioxygenase Variant - C93A at pH 8.0 in Complex with Homocysteine

All present enzymatic activity of Cysteine Dioxygenase Variant - C93A at pH 8.0 in Complex with Homocysteine:
1.13.11.20;

The structure of Cysteine Dioxygenase Variant - C93A at pH 8.0 in Complex with Homocysteine, PDB code: 4xf9 was solved by C.M.Driggers, P.A.Karplus, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.91 / 1.30
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.600, 57.600, 122.400, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 18.6

The binding sites of Iron atom in the Cysteine Dioxygenase Variant - C93A at pH 8.0 in Complex with Homocysteine (pdb code 4xf9). 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 Cysteine Dioxygenase Variant - C93A at pH 8.0 in Complex with Homocysteine, PDB code: 4xf9:

Iron binding site 1 out of 1 in the Cysteine Dioxygenase Variant - C93A at pH 8.0 in Complex with Homocysteine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cysteine Dioxygenase Variant - C93A at pH 8.0 in Complex with Homocysteine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:10.4 occ:1.00 NE2 A:HIS86 2.0 11.1 1.0 NE2 A:HIS140 2.0 11.7 1.0 NE2 A:HIS88 2.1 13.2 1.0 SD A:HCS502 2.2 17.6 1.0 CG A:HCS502 2.9 41.7 1.0 CE1 A:HIS88 3.0 12.9 1.0 CD2 A:HIS86 3.0 8.9 1.0 CD2 A:HIS140 3.0 11.5 1.0 CE1 A:HIS140 3.0 12.3 1.0 CE1 A:HIS86 3.1 11.9 1.0 CD2 A:HIS88 3.1 12.3 1.0 N A:HCS502 3.3 51.0 1.0 CB A:HCS502 4.0 34.4 1.0 CA A:HCS502 4.0 28.7 1.0 ND1 A:HIS88 4.1 13.2 1.0 ND1 A:HIS140 4.1 12.3 1.0 ND1 A:HIS86 4.1 10.3 1.0 CG A:HIS86 4.1 10.7 1.0 CG A:HIS140 4.2 11.9 1.0 CG A:HIS88 4.2 11.7 1.0 O A:HOH798 4.6 17.9 1.0 CG2 A:VAL142 4.6 15.5 1.0 CG2 A:ILE133 4.8 14.6 1.0 CD2 A:LEU95 4.8 16.8 0.5 CD1 A:LEU95 5.0 22.2 0.5

C.M.Driggers, K.M.Kean, L.L.Hirschberger, R.B.Cooley, M.H.Stipanuk, P.A.Karplus. Structure-Based Insights Into the Role of the Cys-Tyr Crosslink and Inhibitor Recognition By Mammalian Cysteine Dioxygenase. J. Mol. Biol. V. 428 3999 2016.
ISSN: ESSN 1089-8638
PubMed: 27477048
DOI: 10.1016/J.JMB.2016.07.012