Zinc 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:

Iron	(Fe)	2 atoms
Calcium	(Ca)	8 atoms

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Cryptococcus Neoformans Calceineurin A, Calcineurin B, and FKBP12 with Fk-506, PDB code: 6tz8:
Jump to Zinc binding site number: 1; 2;

Zinc 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 Zinc with other atoms in the Zn 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:Zn503 b:50.6 occ:1.00 OD2 A:ASP148 2.3 32.4 1.0 ND1 A:HIS311 2.3 39.5 1.0 NE2 A:HIS229 2.4 26.4 1.0 OD1 A:ASN180 2.5 28.6 1.0 O4 A:SO4501 2.6 42.4 1.0 FE A:FE502 2.8 64.7 1.0 CE1 A:HIS311 2.9 42.1 1.0 CE1 A:HIS229 3.0 28.7 1.0 CG A:ASP148 3.3 30.6 1.0 CG A:ASN180 3.3 24.1 1.0 ND2 A:ASN180 3.6 29.7 1.0 CG A:HIS311 3.6 36.4 1.0 CD2 A:HIS229 3.6 22.5 1.0 OD1 A:ASP148 3.6 33.5 1.0 CA A:HIS311 3.8 28.9 1.0 S A:SO4501 3.8 51.9 1.0 O2 A:SO4501 3.8 41.3 1.0 O A:HIS311 4.1 37.9 1.0 NE2 A:HIS311 4.1 35.9 1.0 CB A:HIS311 4.2 33.1 1.0 OD2 A:ASP120 4.2 24.2 1.0 ND1 A:HIS229 4.2 28.3 1.0 CD2 A:HIS181 4.3 28.9 1.0 C A:HIS311 4.4 28.6 1.0 CD2 A:HIS311 4.5 39.0 1.0 CG A:HIS229 4.5 24.1 1.0 O1 A:SO4501 4.5 59.3 1.0 CB A:ASP148 4.6 27.2 1.0 N A:HIS311 4.7 24.9 1.0 CB A:ASN180 4.7 23.9 1.0 O A:LEU261 4.8 31.8 1.0 NE2 A:HIS181 4.8 30.2 1.0 O3 A:SO4501 4.8 35.2 1.0 N A:ASN180 4.8 30.0 1.0 NE2 A:HIS122 4.8 34.3 1.0 CG A:ASP120 4.9 35.0 1.0

Zinc 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 Zinc with other atoms in the Zn 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:Zn502 b:45.8 occ:1.00 ND1 D:HIS311 2.3 45.2 1.0 OD2 D:ASP148 2.3 37.6 1.0 NE2 D:HIS229 2.3 33.8 1.0 OD1 D:ASN180 2.4 26.8 1.0 O2 D:SO4500 2.4 43.1 1.0 FE D:FE501 2.8 72.7 1.0 CE1 D:HIS311 2.8 45.7 1.0 CE1 D:HIS229 3.0 33.0 1.0 CG D:ASN180 3.1 25.9 1.0 CG D:ASP148 3.2 29.1 1.0 ND2 D:ASN180 3.2 30.1 1.0 CG D:HIS311 3.5 46.3 1.0 CD2 D:HIS229 3.5 31.0 1.0 OD1 D:ASP148 3.5 28.1 1.0 S D:SO4500 3.7 55.2 1.0 CA D:HIS311 3.7 34.5 1.0 O D:HIS311 3.9 46.5 1.0 O4 D:SO4500 4.0 54.6 1.0 OD2 D:ASP120 4.0 33.7 1.0 NE2 D:HIS311 4.0 32.3 1.0 CB D:HIS311 4.1 36.9 1.0 ND1 D:HIS229 4.2 30.5 1.0 C D:HIS311 4.3 32.4 1.0 O3 D:SO4500 4.3 54.5 1.0 CD2 D:HIS311 4.4 41.5 1.0 CB D:ASP148 4.5 28.7 1.0 CG D:HIS229 4.5 24.6 1.0 CB D:ASN180 4.6 28.1 1.0 CD2 D:HIS181 4.7 29.7 1.0 N D:HIS311 4.7 35.1 1.0 N D:ASN180 4.7 28.8 1.0 O1 D:SO4500 4.8 42.6 1.0 O D:LEU261 4.8 41.9 1.0 NE2 D:HIS122 4.9 43.0 1.0 CG D:ASP120 5.0 35.5 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