Calcium in PDB 6z1k: A De Novo Enzyme For the Morita-Baylis-Hillman Reaction BH32.6

The structure of A De Novo Enzyme For the Morita-Baylis-Hillman Reaction BH32.6, PDB code: 6z1k was solved by C.W.Levy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.26 / 1.48
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.69, 71.69, 121.272, 90, 90, 120
R / Rfree (%)	15.7 / 17.7

The binding sites of Calcium atom in the A De Novo Enzyme For the Morita-Baylis-Hillman Reaction BH32.6 (pdb code 6z1k). 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 A De Novo Enzyme For the Morita-Baylis-Hillman Reaction BH32.6, PDB code: 6z1k:

Calcium binding site 1 out of 1 in the A De Novo Enzyme For the Morita-Baylis-Hillman Reaction BH32.6


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of A De Novo Enzyme For the Morita-Baylis-Hillman Reaction BH32.6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca303 b:23.3 occ:0.61 O A:HOH463 2.1 35.9 1.0 O2 A:FMT304 2.2 71.5 1.0 O A:LEU10 2.2 27.3 1.0 OD2 A:ASP8 2.3 31.2 1.0 OD1 A:ASP180 2.3 35.4 1.0 OD1 A:ASN181 2.4 46.8 1.0 C A:FMT304 2.6 73.5 1.0 H A:FMT304 2.6 88.2 1.0 HO2 A:FMT304 2.9 85.8 1.0 O A:HOH501 3.2 94.4 1.0 CG A:ASP8 3.3 26.2 1.0 CG A:ASP180 3.3 34.4 1.0 CG A:ASN181 3.4 48.5 1.0 C A:LEU10 3.4 27.0 1.0 HD21 A:ASN181 3.4 61.5 1.0 O1 A:FMT304 3.6 73.3 1.0 OD1 A:ASP8 3.6 26.1 1.0 HB3 A:LEU10 3.7 35.2 1.0 OD2 A:ASP180 3.7 35.2 1.0 ND2 A:ASN181 3.8 51.2 1.0 HA3 A:GLY11 3.8 32.7 1.0 H A:ASP180 3.9 33.8 1.0 O A:HOH523 4.0 87.1 1.0 O A:HOH402 4.2 42.3 1.0 CA A:LEU10 4.3 25.4 1.0 H A:LEU10 4.3 29.1 1.0 N A:LEU10 4.4 24.3 1.0 N A:GLY11 4.4 24.6 1.0 CB A:LEU10 4.4 29.4 1.0 CA A:GLY11 4.5 27.2 1.0 OG1 A:THR12 4.5 25.9 1.0 H A:ASN181 4.6 41.6 1.0 CB A:ASP8 4.6 22.6 1.0 HG A:LEU10 4.6 38.4 1.0 HB3 A:ASP8 4.6 27.1 1.0 CB A:ASP180 4.6 29.7 1.0 HD22 A:ASN181 4.6 61.5 1.0 N A:ASP180 4.7 28.2 1.0 CB A:ASN181 4.7 43.3 1.0 H A:THR12 4.7 28.4 1.0 HB2 A:ASN181 4.8 52.0 1.0 N A:ASN181 4.8 34.7 1.0 H A:SER9 4.8 26.9 1.0 H A:FMT305 4.8 83.4 1.0 O1 A:FMT305 4.9 70.3 1.0 HB3 A:ASP180 4.9 35.7 1.0 HG1 A:THR12 5.0 31.1 1.0 C A:GLY11 5.0 26.3 1.0 CA A:ASP180 5.0 27.9 1.0 C A:SER9 5.0 24.0 1.0 N A:THR12 5.0 23.6 1.0 C A:ASP180 5.0 31.6 1.0

R.Crawshaw, S.L.Lovelock, A.J.Burke, A.Crossley, C.W.Levy, L.Johannissen, S.Hay, A.P.Green. An Efficient and Enantioselective De Novo Enzyme For the Morita-Baylis-Hillman Reaction To Be Published.