Bromine in PDB 3esc: Cut-2A; Ncn-Pt-Pincer-Cutinase Hybrid

All present enzymatic activity of Cut-2A; Ncn-Pt-Pincer-Cutinase Hybrid:
3.1.1.74;

The structure of Cut-2A; Ncn-Pt-Pincer-Cutinase Hybrid, PDB code: 3esc was solved by L.Rutten, J.P.B.A.Mannie, M.Lutz, P.Gros, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.00 / 1.20
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	83.949, 83.949, 55.771, 90.00, 90.00, 120.00
R / Rfree (%)	16.6 / 19.4

The structure of Cut-2A; Ncn-Pt-Pincer-Cutinase Hybrid also contains other interesting chemical elements:

Palladium

(Pd)

2 atoms

The binding sites of Bromine atom in the Cut-2A; Ncn-Pt-Pincer-Cutinase Hybrid (pdb code 3esc). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Cut-2A; Ncn-Pt-Pincer-Cutinase Hybrid, PDB code: 3esc:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Cut-2A; Ncn-Pt-Pincer-Cutinase Hybrid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Cut-2A; Ncn-Pt-Pincer-Cutinase Hybrid within 5.0Å range: probe atom residue distance (Å) B Occ A:Br215 b:36.3 occ:0.65 BR1 A:SXC215 0.0 36.3 0.7 PD1 A:SXC215 2.4 12.9 0.7 C12 A:SXC215 2.9 32.0 0.3 PD1 A:SXC215 3.2 10.2 0.3 BR1 A:SXC215 3.3 62.2 0.3 S2 A:SXC215 3.5 23.4 0.7 S1 A:SXC215 3.5 14.8 0.7 C9 A:SXC215 3.6 15.6 0.7 S2 A:SXC215 3.8 7.8 0.3 C12 A:SXC215 3.8 25.9 0.7 C9 A:SXC215 3.8 40.4 0.3 O A:HOH565 4.4 50.0 0.3 S1 A:SXC215 4.4 18.1 0.3 C1 A:SXC215 4.5 9.7 0.7 C1 A:SXC215 4.5 10.3 0.3 O A:HOH553 4.8 36.3 1.0 C10 A:SXC215 4.9 9.9 0.3

Bromine binding site 2 out of 2 in the Cut-2A; Ncn-Pt-Pincer-Cutinase Hybrid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Cut-2A; Ncn-Pt-Pincer-Cutinase Hybrid within 5.0Å range: probe atom residue distance (Å) B Occ A:Br215 b:62.2 occ:0.35 BR1 A:SXC215 0.0 62.2 0.3 PD1 A:SXC215 2.4 10.2 0.3 O A:HOH565 3.2 50.0 0.3 BR1 A:SXC215 3.3 36.3 0.7 PD1 A:SXC215 3.4 12.9 0.7 S1 A:SXC215 3.5 18.1 0.3 S2 A:SXC215 3.6 7.8 0.3 C9 A:SXC215 3.8 40.4 0.3 C9 A:SXC215 3.8 15.6 0.7 S2 A:SXC215 3.8 23.4 0.7 C12 A:SXC215 4.1 32.0 0.3 C1 A:SXC215 4.4 10.3 0.3 S1 A:SXC215 4.4 14.8 0.7 C1 A:SXC215 4.5 9.7 0.7 O A:HOH522 5.0 32.8 1.0

L.Rutten, B.Wieczorek, J.P.B.A.Mannie, C.A.Kruithof, H.P.Dijkstra, M.R.Egmond, M.Lutz, R.J.M.Klein Gebbink, P.Gros, G.Van Koten. Solid-State Structural Characterization of Cutinase-Ece-Pincer-Metal Hybrids Chemistry V. 15 4270 2009.
ISSN: ISSN 0947-6539
PubMed: 19219875
DOI: 10.1002/CHEM.200801995