Iron in PDB 6tz6: Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus)

All present enzymatic activity of Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus):
3.1.3.16; 5.2.1.8;

The structure of Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus), PDB code: 6tz6 was solved by D.Fox Iii, C.M.Lukacs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.00 / 2.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.470, 142.850, 175.610, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 22.9

The structure of Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Calcium	(Ca)	7 atoms

The binding sites of Iron atom in the Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) (pdb code 6tz6). 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 Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus), PDB code: 6tz6:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus)


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 Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe503 b:41.5 occ:1.00 O A:HOH604 2.0 31.1 1.0 O3 A:PO4501 2.1 37.5 1.0 O A:HOH707 2.3 38.6 1.0 OD2 A:ASP139 2.3 23.9 1.0 NE2 A:HIS141 2.3 24.3 1.0 OD2 A:ASP167 2.5 31.4 1.0 P A:PO4501 3.2 34.1 1.0 CE1 A:HIS141 3.2 22.6 1.0 O4 A:PO4501 3.3 25.6 1.0 CD2 A:HIS141 3.4 23.8 1.0 ZN A:ZN502 3.4 36.4 1.0 CG A:ASP167 3.5 29.2 1.0 CG A:ASP139 3.5 24.2 1.0 O A:HOH607 3.5 23.6 1.0 O2 A:PO4501 3.9 35.0 1.0 CB A:ASP167 3.9 16.3 1.0 NH1 A:ARG171 4.1 17.3 1.0 CB A:ASP139 4.2 17.0 1.0 O A:HIS330 4.2 26.4 1.0 OH A:TYR360 4.3 31.9 1.0 OD1 A:ASP139 4.4 20.2 1.0 ND1 A:HIS141 4.4 25.6 1.0 O1 A:PO4501 4.4 29.1 1.0 OD1 A:ASP167 4.5 27.1 1.0 CD2 A:HIS200 4.5 24.6 1.0 CG A:HIS141 4.5 24.7 1.0 CE1 A:PHE355 4.5 27.5 1.0 CA A:HIS330 4.7 24.4 1.0 C A:HIS330 4.7 30.9 1.0 CE1 A:HIS248 4.7 19.2 1.0 NE2 A:HIS248 4.7 16.6 1.0 NE2 A:HIS200 4.7 25.6 1.0 OD1 A:ASN199 5.0 31.8 1.0 ND1 A:HIS330 5.0 24.9 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus)


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 Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe503 b:54.8 occ:1.00 O3 D:PO4501 2.1 49.2 1.0 NE2 D:HIS141 2.3 42.0 1.0 OD2 D:ASP139 2.4 44.4 1.0 OD2 D:ASP167 2.4 56.5 1.0 P D:PO4501 3.1 46.1 1.0 O4 D:PO4501 3.1 33.8 1.0 CE1 D:HIS141 3.1 40.8 1.0 ZN D:ZN502 3.2 46.6 1.0 CD2 D:HIS141 3.3 44.7 1.0 CG D:ASP167 3.5 49.0 1.0 CG D:ASP139 3.6 43.8 1.0 O2 D:PO4501 3.7 48.8 1.0 NH1 D:ARG171 3.9 34.1 1.0 CB D:ASP167 4.0 41.0 1.0 OH D:TYR360 4.2 62.1 1.0 CB D:ASP139 4.3 38.6 1.0 O D:HIS330 4.3 52.5 1.0 ND1 D:HIS141 4.3 42.8 1.0 CD2 D:HIS200 4.3 29.8 1.0 O1 D:PO4501 4.4 37.8 1.0 CG D:HIS141 4.4 43.8 1.0 OD1 D:ASP139 4.5 48.9 1.0 CE1 D:HIS248 4.5 33.4 1.0 NE2 D:HIS200 4.6 33.7 1.0 OD1 D:ASP167 4.6 43.8 1.0 CA D:HIS330 4.7 53.1 1.0 C D:HIS330 4.7 56.7 1.0 NE2 D:HIS248 4.7 32.9 1.0 CE1 D:PHE355 4.7 55.7 1.0 OD1 D:ASN199 4.9 53.8 1.0 ND1 D:HIS330 5.0 51.2 1.0 CZ D:ARG171 5.0 40.4 1.0

P.R.Juvvadi, D.Fox 3Rd, B.G.Bobay, M.J.Hoy, S.M.C.Gobeil, R.A.Venters, Z.Chang, J.J.Lin, A.F.Averette, D.C.Cole, B.C.Barrington, J.D.Wheaton, M.Ciofani, M.Trzoss, X.Li, S.C.Lee, Y.L.Chen, M.Mutz, L.D.Spicer, M.A.Schumacher, J.Heitman, W.J.Steinbach. Harnessing Calcineurin-FK506-FKBP12 Crystal Structures From Invasive Fungal Pathogens to Develop Antifungal Agents. Nat Commun V. 10 4275 2019.
ISSN: ESSN 2041-1723
PubMed: 31537789
DOI: 10.1038/S41467-019-12199-1