Iron in PDB 3c6g: Crystal Structure of CYP2R1 in Complex with Vitamin D3

The structure of Crystal Structure of CYP2R1 in Complex with Vitamin D3, PDB code: 3c6g was solved by N.V.Strushkevich, J.Min, P.Loppnau, W.Tempel, C.H.Arrowsmith, A.M.Edwards, M.Sundstrom, J.Weigelt, A.Bochkarev, A.N.Plotnikov, H.Park, Structuralgenomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.34 / 2.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	137.680, 163.051, 152.755, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 23.1

The binding sites of Iron atom in the Crystal Structure of CYP2R1 in Complex with Vitamin D3 (pdb code 3c6g). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of CYP2R1 in Complex with Vitamin D3, PDB code: 3c6g:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of CYP2R1 in Complex with Vitamin D3


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 CYP2R1 in Complex with Vitamin D3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:21.6 occ:1.00 FE A:HEM601 0.0 21.6 1.0 NA A:HEM601 2.0 22.1 1.0 NC A:HEM601 2.0 25.5 1.0 NB A:HEM601 2.0 24.2 1.0 ND A:HEM601 2.1 23.7 1.0 SG A:CYS448 2.1 19.5 1.0 C4C A:HEM601 3.0 24.1 1.0 C4A A:HEM601 3.0 23.4 1.0 C4B A:HEM601 3.0 24.1 1.0 C1C A:HEM601 3.0 26.3 1.0 C1A A:HEM601 3.0 22.6 1.0 C1B A:HEM601 3.0 23.8 1.0 C1D A:HEM601 3.1 24.2 1.0 C4D A:HEM601 3.1 24.1 1.0 CB A:CYS448 3.3 18.4 1.0 CHC A:HEM601 3.4 25.3 1.0 CHB A:HEM601 3.4 24.5 1.0 CHD A:HEM601 3.4 23.9 1.0 CHA A:HEM601 3.4 24.0 1.0 CA A:CYS448 4.0 20.6 1.0 C3C A:HEM601 4.2 25.8 1.0 C3A A:HEM601 4.2 23.6 1.0 C3B A:HEM601 4.2 24.8 1.0 C2C A:HEM601 4.2 26.4 1.0 C2A A:HEM601 4.2 23.2 1.0 C2B A:HEM601 4.3 22.1 1.0 C3D A:HEM601 4.3 23.1 1.0 C2D A:HEM601 4.3 25.5 1.0 N A:LEU449 4.6 23.1 1.0 CB A:ALA310 4.8 30.7 1.0 C A:CYS448 4.8 20.9 1.0 N A:GLY450 4.8 20.7 1.0 O A:ALA310 4.9 37.3 1.0

Iron binding site 2 out of 2 in the Crystal Structure of CYP2R1 in Complex with Vitamin D3


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 CYP2R1 in Complex with Vitamin D3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:28.1 occ:1.00 FE B:HEM601 0.0 28.1 1.0 ND B:HEM601 1.9 27.2 1.0 NC B:HEM601 1.9 25.0 1.0 NA B:HEM601 2.1 25.1 1.0 NB B:HEM601 2.1 25.0 1.0 SG B:CYS448 2.3 29.5 1.0 C4C B:HEM601 2.9 25.9 1.0 C1D B:HEM601 2.9 28.2 1.0 C4D B:HEM601 3.0 27.9 1.0 C1C B:HEM601 3.0 25.2 1.0 C1A B:HEM601 3.0 25.6 1.0 C4B B:HEM601 3.1 25.5 1.0 C4A B:HEM601 3.2 25.0 1.0 C1B B:HEM601 3.2 24.2 1.0 CHD B:HEM601 3.2 26.9 1.0 CHA B:HEM601 3.4 26.6 1.0 CB B:CYS448 3.4 32.5 1.0 CHC B:HEM601 3.4 25.0 1.0 CHB B:HEM601 3.6 25.3 1.0 CA B:CYS448 4.0 34.1 1.0 C3C B:HEM601 4.1 25.1 1.0 C2D B:HEM601 4.2 28.6 1.0 C2C B:HEM601 4.2 26.2 1.0 C3D B:HEM601 4.2 28.8 1.0 C2A B:HEM601 4.3 27.0 1.0 C3A B:HEM601 4.3 24.7 1.0 C3B B:HEM601 4.4 25.0 1.0 C2B B:HEM601 4.4 24.1 1.0 N B:LEU449 4.5 36.5 1.0 N B:GLY450 4.7 30.8 1.0 C B:CYS448 4.7 35.3 1.0 O B:ALA310 4.7 39.1 1.0 CB B:ALA310 5.0 35.0 1.0

N.Strushkevich, S.A.Usanov, A.N.Plotnikov, G.Jones, H.W.Park. Structural Analysis of CYP2R1 in Complex with Vitamin D3. J.Mol.Biol. V. 380 95 2008.
ISSN: ISSN 0022-2836
PubMed: 18511070
DOI: 10.1016/J.JMB.2008.03.065