Calcium in PDB 5cpl: The Crystal Structure of Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with A Nicotinamide Mimic (MNH2)

The structure of The Crystal Structure of Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with A Nicotinamide Mimic (MNH2), PDB code: 5cpl was solved by T.Knaus, C.E.Paul, C.W.Levy, F.G.Mutti, F.Hollmann, N.S.Scrutton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.02 / 1.57
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.800, 83.820, 155.880, 90.00, 90.00, 90.00
R / Rfree (%)	13.5 / 16

The binding sites of Calcium atom in the The Crystal Structure of Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with A Nicotinamide Mimic (MNH2) (pdb code 5cpl). 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 The Crystal Structure of Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with A Nicotinamide Mimic (MNH2), PDB code: 5cpl:

Calcium binding site 1 out of 1 in the The Crystal Structure of Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with A Nicotinamide Mimic (MNH2)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of The Crystal Structure of Xenobiotic Reductase A (Xena) From Pseudomonas Putida in Complex with A Nicotinamide Mimic (MNH2) within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca402 b:35.8 occ:1.00 O B:VAL144 2.3 15.2 1.0 OE1 B:GLU128 2.3 21.4 0.5 O B:HOH501 2.3 37.5 1.0 O B:HOH812 2.4 37.5 1.0 OE2 B:GLU128 2.5 33.5 0.5 O B:HOH508 2.6 30.4 1.0 CD B:GLU128 2.8 20.6 0.5 C B:VAL144 3.4 16.3 1.0 HG3 B:GLU128 3.6 27.6 0.5 HA B:PRO145 3.8 18.3 1.0 OE1 B:GLU128 3.9 31.5 0.5 H B:VAL144 3.9 20.2 1.0 HB3 B:ASN143 4.0 22.3 1.0 H B:THR129 4.0 19.1 1.0 HA B:GLU128 4.1 18.3 0.5 HA B:GLU128 4.1 18.3 0.5 N B:VAL144 4.2 16.9 1.0 HB B:VAL144 4.2 22.2 1.0 CG B:GLU128 4.3 23.4 0.5 O B:HOH656 4.3 27.8 1.0 N B:PRO145 4.3 16.1 1.0 CA B:VAL144 4.3 18.2 1.0 CA B:PRO145 4.4 15.3 1.0 CG B:GLU128 4.5 23.0 0.5 HG3 B:GLU128 4.6 28.0 0.5 C B:PRO145 4.6 16.6 1.0 OG1 B:THR129 4.7 14.4 1.0 O B:HOH580 4.7 27.4 1.0 CD B:GLU128 4.7 29.3 0.5 HG2 B:GLU128 4.7 28.0 0.5 H B:ARG146 4.8 19.7 1.0 O B:HOH593 4.8 26.2 1.0 CB B:VAL144 4.8 18.5 1.0 N B:THR129 4.9 15.9 1.0 N B:ARG146 4.9 16.4 1.0 C B:ASN143 4.9 19.7 1.0 HG1 B:THR129 4.9 17.3 1.0 CB B:ASN143 4.9 18.6 1.0 HB2 B:GLU128 4.9 21.3 0.5 CA B:GLU128 5.0 15.2 0.5 CA B:GLU128 5.0 15.2 0.5

T.Knaus, C.E.Paul, C.W.Levy, S.De Vries, F.G.Mutti, F.Hollmann, N.S.Scrutton. Better Than Nature: Nicotinamide Biomimetics That Outperform Natural Coenzymes. J.Am.Chem.Soc. V. 138 1033 2016.
ISSN: ESSN 1520-5126
PubMed: 26727612
DOI: 10.1021/JACS.5B12252