Calcium in PDB 5mi7: BTGH84 Mutant with Covalent Modification By MA4 in Complex with Pugnac

All present enzymatic activity of BTGH84 Mutant with Covalent Modification By MA4 in Complex with Pugnac:
3.2.1.169; 3.2.1.52;

The structure of BTGH84 Mutant with Covalent Modification By MA4 in Complex with Pugnac, PDB code: 5mi7 was solved by J.F.Darby, G.J.Davies, R.E.Hubbard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	100.62 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	195.193, 51.823, 108.234, 90.00, 111.61, 90.00
R / Rfree (%)	21.3 / 24.9

The binding sites of Calcium atom in the BTGH84 Mutant with Covalent Modification By MA4 in Complex with Pugnac (pdb code 5mi7). 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 BTGH84 Mutant with Covalent Modification By MA4 in Complex with Pugnac, PDB code: 5mi7:

Calcium binding site 1 out of 1 in the BTGH84 Mutant with Covalent Modification By MA4 in Complex with Pugnac


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of BTGH84 Mutant with Covalent Modification By MA4 in Complex with Pugnac within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca803 b:40.5 occ:1.00 O A:GLU32 2.3 40.0 1.0 O A:HOH1014 2.4 31.7 1.0 OE1 A:GLU61 2.4 42.5 1.0 O A:HOH1032 2.4 39.6 1.0 OD2 A:ASP64 2.5 34.4 1.0 O A:HOH916 2.5 46.1 1.0 OD1 A:ASP64 2.5 45.9 1.0 CG A:ASP64 2.8 38.3 1.0 HB2 A:GLU61 3.2 56.3 1.0 C A:GLU32 3.4 40.5 1.0 HA A:ALA33 3.5 43.0 1.0 CD A:GLU61 3.6 46.8 1.0 H A:GLU61 3.7 40.7 1.0 HB3 A:GLU32 3.9 75.3 1.0 CB A:GLU61 4.1 46.9 1.0 CA A:ALA33 4.3 35.8 1.0 N A:ALA33 4.3 39.0 1.0 CG A:GLU61 4.3 43.8 1.0 HA A:GLU32 4.3 64.5 1.0 CB A:ASP64 4.3 42.7 1.0 CA A:GLU32 4.4 53.7 1.0 HG2 A:GLU61 4.4 52.6 1.0 HG2 A:GLU97 4.5 75.0 1.0 N A:GLU61 4.5 33.9 1.0 CB A:GLU32 4.5 62.8 1.0 OE2 A:GLU61 4.6 40.0 1.0 HB3 A:ASP64 4.7 51.2 1.0 HB2 A:GLU32 4.7 75.3 1.0 C A:ALA33 4.7 33.9 1.0 HB3 A:GLU61 4.8 56.3 1.0 HB2 A:ASP64 4.8 51.2 1.0 OE2 A:GLU97 4.8 73.1 1.0 H A:ASN34 4.9 45.1 1.0 CA A:GLU61 4.9 41.4 1.0 H A:ASP64 5.0 58.4 1.0 HA2 A:GLY60 5.0 42.4 1.0

J.F.Darby, M.Atobe, J.D.Firth, P.Bond, G.J.Davies, P.O'brien, R.E.Hubbard. Increase of Enzyme Activity Through Specific Covalent Modification with Fragments. Chem Sci V. 8 7772 2017.
ISSN: ISSN 2041-6520
PubMed: 29163914
DOI: 10.1039/C7SC01966A