Iron in PDB 6tz8: Crystal Structure of Cryptococcus Neoformans Calceineurin A, Calcineurin B, and FKBP12 with Fk-506

All present enzymatic activity of Crystal Structure of Cryptococcus Neoformans Calceineurin A, Calcineurin B, and FKBP12 with Fk-506:
3.1.3.16; 5.2.1.8;

The structure of Crystal Structure of Cryptococcus Neoformans Calceineurin A, Calcineurin B, and FKBP12 with Fk-506, PDB code: 6tz8 was solved by Seattle Structural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.57 / 3.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	118.720, 120.700, 134.960, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 24.3

The structure of Crystal Structure of Cryptococcus Neoformans Calceineurin A, Calcineurin B, and FKBP12 with Fk-506 also contains other interesting chemical elements:

Calcium	(Ca)	8 atoms
Zinc	(Zn)	2 atoms

The binding sites of Iron atom in the Crystal Structure of Cryptococcus Neoformans Calceineurin A, Calcineurin B, and FKBP12 with Fk-506 (pdb code 6tz8). 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 Cryptococcus Neoformans Calceineurin A, Calcineurin B, and FKBP12 with Fk-506, PDB code: 6tz8:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Cryptococcus Neoformans Calceineurin A, Calcineurin B, and FKBP12 with Fk-506


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 Cryptococcus Neoformans Calceineurin A, Calcineurin B, and FKBP12 with Fk-506 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:64.7 occ:1.00 OD2 A:ASP148 2.5 32.4 1.0 O2 A:SO4501 2.6 41.3 1.0 NE2 A:HIS122 2.6 34.3 1.0 OD2 A:ASP120 2.7 24.2 1.0 ZN A:ZN503 2.8 50.6 1.0 O4 A:SO4501 3.3 42.4 1.0 O A:HIS311 3.3 37.9 1.0 S A:SO4501 3.4 51.9 1.0 CE1 A:HIS122 3.4 32.5 1.0 CD2 A:HIS122 3.6 29.2 1.0 CG A:ASP148 3.7 30.6 1.0 O1 A:SO4501 3.7 59.3 1.0 CG A:ASP120 3.7 35.0 1.0 C A:HIS311 4.2 28.6 1.0 CA A:HIS311 4.3 28.9 1.0 CB A:ASP148 4.3 27.2 1.0 NH1 A:ARG152 4.4 34.7 1.0 ND1 A:HIS311 4.5 39.5 1.0 CE1 A:HIS229 4.5 28.7 1.0 OD1 A:ASP120 4.5 40.1 1.0 CB A:ASP120 4.5 31.2 1.0 OH A:TYR341 4.5 53.9 1.0 NE2 A:HIS229 4.6 26.4 1.0 ND1 A:HIS122 4.6 29.4 1.0 OD1 A:ASP148 4.7 33.5 1.0 O3 A:SO4501 4.7 35.2 1.0 NE2 A:HIS181 4.7 30.2 1.0 CG A:HIS122 4.7 28.1 1.0 CE1 A:PHE336 4.8 31.0 1.0 CD2 A:HIS181 4.8 28.9 1.0 OD1 A:ASN180 4.9 28.6 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Cryptococcus Neoformans Calceineurin A, Calcineurin B, and FKBP12 with Fk-506


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 Cryptococcus Neoformans Calceineurin A, Calcineurin B, and FKBP12 with Fk-506 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:72.7 occ:1.00 OD2 D:ASP148 2.4 37.6 1.0 NE2 D:HIS122 2.5 43.0 1.0 O4 D:SO4500 2.5 54.6 1.0 OD2 D:ASP120 2.8 33.7 1.0 ZN D:ZN502 2.8 45.8 1.0 O2 D:SO4500 3.0 43.1 1.0 S D:SO4500 3.2 55.2 1.0 O D:HIS311 3.4 46.5 1.0 CE1 D:HIS122 3.4 40.9 1.0 CD2 D:HIS122 3.5 40.9 1.0 O3 D:SO4500 3.5 54.5 1.0 CG D:ASP148 3.6 29.1 1.0 CG D:ASP120 3.9 35.5 1.0 CB D:ASP148 4.3 28.7 1.0 C D:HIS311 4.3 32.4 1.0 NH1 D:ARG152 4.3 45.9 1.0 OH D:TYR341 4.3 52.6 1.0 CA D:HIS311 4.5 34.5 1.0 ND1 D:HIS122 4.5 37.7 1.0 O1 D:SO4500 4.5 42.6 1.0 ND1 D:HIS311 4.6 45.2 1.0 OD1 D:ASP148 4.6 28.1 1.0 CE1 D:HIS229 4.6 33.0 1.0 CG D:HIS122 4.6 30.6 1.0 CB D:ASP120 4.6 30.5 1.0 NE2 D:HIS229 4.6 33.8 1.0 OD1 D:ASN180 4.8 26.8 1.0 NE2 D:HIS181 4.8 31.9 1.0 OD1 D:ASP120 4.8 43.2 1.0 CE1 D:PHE336 5.0 22.9 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