Iron in PDB 5ug2: Ccp Gateless Cavity

The structure of Ccp Gateless Cavity, PDB code: 5ug2 was solved by R.M.Stein, M.Fischer, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	59.74 / 1.34
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.309, 72.848, 104.410, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 17.4

The structure of Ccp Gateless Cavity also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Iron atom in the Ccp Gateless Cavity (pdb code 5ug2). 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 Ccp Gateless Cavity, PDB code: 5ug2:

Iron binding site 1 out of 1 in the Ccp Gateless Cavity


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Ccp Gateless Cavity within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:14.0 occ:1.00 FE A:HEM301 0.0 14.0 1.0 NA A:HEM301 2.0 14.0 1.0 ND A:HEM301 2.0 12.9 1.0 NC A:HEM301 2.0 13.1 1.0 NB A:HEM301 2.1 13.3 1.0 NE2 A:HIS175 2.2 15.2 1.0 O A:HOH514 2.3 23.5 1.0 C1D A:HEM301 3.0 12.8 1.0 C1A A:HEM301 3.0 14.4 1.0 C4A A:HEM301 3.1 13.4 1.0 C4C A:HEM301 3.1 11.7 1.0 C4D A:HEM301 3.1 13.1 1.0 C1B A:HEM301 3.1 13.4 1.0 C1C A:HEM301 3.1 12.9 1.0 C4B A:HEM301 3.1 13.1 1.0 CD2 A:HIS175 3.1 13.6 1.0 CE1 A:HIS175 3.1 15.9 1.0 HE A:ARG48 3.2 30.1 1.0 HD2 A:HIS175 3.3 16.3 1.0 HE1 A:HIS175 3.3 19.1 1.0 HE1 A:TRP51 3.4 20.6 1.0 CHD A:HEM301 3.4 12.3 1.0 CHB A:HEM301 3.4 14.2 1.0 CHA A:HEM301 3.4 14.2 1.0 CHC A:HEM301 3.5 13.7 1.0 H061 A:86J302 3.6 20.9 0.9 HH11 A:ARG48 3.9 32.0 1.0 NE1 A:TRP51 4.0 17.2 1.0 NE A:ARG48 4.1 25.1 1.0 HG3 A:ARG48 4.2 21.3 1.0 ND1 A:HIS175 4.3 16.2 1.0 C2D A:HEM301 4.3 13.4 1.0 C2A A:HEM301 4.3 15.5 1.0 C3D A:HEM301 4.3 14.1 1.0 C3A A:HEM301 4.3 15.2 1.0 C2B A:HEM301 4.3 14.3 1.0 CG A:HIS175 4.3 14.8 1.0 C3C A:HEM301 4.3 12.3 1.0 C3B A:HEM301 4.3 14.4 1.0 HD1 A:TRP51 4.3 19.7 1.0 C2C A:HEM301 4.3 13.1 1.0 O A:HOH604 4.3 23.8 1.0 HHD A:HEM301 4.4 14.7 1.0 HHB A:HEM301 4.4 17.1 1.0 HHA A:HEM301 4.4 17.0 1.0 HHC A:HEM301 4.4 16.5 1.0 C06 A:86J302 4.5 17.5 0.9 CD1 A:TRP51 4.5 16.4 1.0 NH1 A:ARG48 4.6 26.6 1.0 CZ A:ARG48 4.9 26.6 1.0 HD2 A:ARG48 4.9 25.2 1.0 CD A:ARG48 4.9 21.0 1.0

T.E.Balius, M.Fischer, R.M.Stein, T.B.Adler, C.N.Nguyen, A.Cruz, M.K.Gilson, T.Kurtzman, B.K.Shoichet. Testing Inhomogeneous Solvation Theory in Structure-Based Ligand Discovery. Proc. Natl. Acad. Sci. V. 114 E6839 2017U.S.A..
ISSN: ESSN 1091-6490
PubMed: 28760952
DOI: 10.1073/PNAS.1703287114