Calcium in PDB 4u6q: CTBP1 Bound to Inhibitor 2-(Hydroxyimino)-3-Phenylpropanoic Acid

The structure of CTBP1 Bound to Inhibitor 2-(Hydroxyimino)-3-Phenylpropanoic Acid, PDB code: 4u6q was solved by B.J.Hilbert, B.L.Morris, K.C.Ellis, J.L.Paulsen, C.A.Schiffer, S.R.Grossman, W.E.Royer Jr., with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.30
Space group	P 64 2 2
Cell size a, b, c (Å), α, β, γ (°)	84.000, 84.000, 159.472, 90.00, 90.00, 120.00
R / Rfree (%)	20.4 / 24.9

The binding sites of Calcium atom in the CTBP1 Bound to Inhibitor 2-(Hydroxyimino)-3-Phenylpropanoic Acid (pdb code 4u6q). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the CTBP1 Bound to Inhibitor 2-(Hydroxyimino)-3-Phenylpropanoic Acid, PDB code: 4u6q:

Calcium binding site 1 out of 1 in the CTBP1 Bound to Inhibitor 2-(Hydroxyimino)-3-Phenylpropanoic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of CTBP1 Bound to Inhibitor 2-(Hydroxyimino)-3-Phenylpropanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca403 b:45.7 occ:1.00 O A:HOH590 2.3 39.7 1.0 O A:HOH664 2.3 43.0 1.0 O2 A:FMT404 2.5 39.7 1.0 O A:HOH626 2.6 36.2 1.0 O A:HOH581 2.7 45.3 1.0 O A:HOH620 2.7 50.7 1.0 O1 A:FMT404 2.8 49.6 1.0 C A:FMT404 3.0 44.2 1.0 O A:HOH637 3.8 45.5 1.0 OE2 A:GLU175 4.2 38.6 1.0 NH2 A:ARG285 4.4 65.6 1.0 OD1 A:ASP231 4.4 36.5 1.0 O A:GLY258 4.5 42.1 1.0 OE1 A:GLU175 4.7 34.0 1.0 O A:GLN257 4.8 39.4 1.0 CD A:GLU175 4.9 35.4 1.0 CG A:ASP231 4.9 35.0 1.0

B.J.Hilbert, B.L.Morris, K.C.Ellis, J.L.Paulsen, C.A.Schiffer, S.R.Grossman, W.E.Royer. Structure-Guided Design of A High Affinity Inhibitor to Human Ctbp. Acs Chem.Biol. 2015.
ISSN: ESSN 1554-8937
PubMed: 25636004
DOI: 10.1021/CB500820B