Copper in PDB 5nkw: X-Ray Crystal Structure of An AA9 Lpmo

The structure of X-Ray Crystal Structure of An AA9 Lpmo, PDB code: 5nkw was solved by T.Tandrup, K.E.H.Frandsen, J.-C.N.Poulsen, L.Lo Leggio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.48
Space group	P 41 3 2
Cell size a, b, c (Å), α, β, γ (°)	125.290, 125.290, 125.290, 90.00, 90.00, 90.00
R / Rfree (%)	12.3 / 17

The structure of X-Ray Crystal Structure of An AA9 Lpmo also contains other interesting chemical elements:

Chlorine

(Cl)

17 atoms

The binding sites of Copper atom in the X-Ray Crystal Structure of An AA9 Lpmo (pdb code 5nkw). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total only one binding site of Copper was determined in the X-Ray Crystal Structure of An AA9 Lpmo, PDB code: 5nkw:

Copper binding site 1 out of 1 in the X-Ray Crystal Structure of An AA9 Lpmo


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of X-Ray Crystal Structure of An AA9 Lpmo within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu301 b:17.8 occ:1.00 ND1 A:HIC1 1.9 16.3 1.0 NE2 A:HIS78 2.0 17.4 1.0 O A:HOH622 2.2 17.4 0.4 N A:HIC1 2.3 16.2 1.0 OH A:TYR164 2.7 17.8 1.0 CG A:HIC1 2.9 15.2 1.0 CE1 A:HIS78 2.9 17.9 1.0 CE1 A:HIC1 2.9 16.3 1.0 CD2 A:HIS78 3.0 21.1 1.0 CA A:HIC1 3.3 15.7 1.0 CB A:HIC1 3.3 17.1 1.0 C6 A:BMA322 3.6 21.6 1.0 CZ A:TYR164 3.6 14.2 1.0 OE1 A:GLN162 3.8 20.4 1.0 CL A:CL306 3.9 23.1 0.7 NE2 A:HIC1 4.0 17.6 1.0 ND1 A:HIS78 4.1 19.4 1.0 CD2 A:HIC1 4.1 20.2 1.0 O A:HOH560 4.1 20.2 1.0 CG A:HIS78 4.1 17.1 1.0 O6 A:BMA322 4.2 22.0 1.0 CE1 A:TYR164 4.3 16.9 1.0 CE2 A:TYR164 4.4 16.3 1.0 C A:HIC1 4.6 15.1 1.0 C5 A:BMA322 4.6 23.2 1.0 O5 A:BMA322 4.6 23.6 1.0 C4 A:BMA322 4.9 23.5 1.0 CD A:GLN162 4.9 16.7 1.0 CE1 A:HIS147 4.9 22.8 1.0 NE2 A:HIS147 5.0 20.9 1.0

T.J.Simmons, K.E.H.Frandsen, L.Ciano, T.Tryfona, N.Lenfant, J.C.Poulsen, L.F.L.Wilson, T.Tandrup, M.Tovborg, K.Schnorr, K.S.Johansen, B.Henrissat, P.H.Walton, L.Lo Leggio, P.Dupree. Structural and Electronic Determinants of Lytic Polysaccharide Monooxygenase Reactivity on Polysaccharide Substrates. Nat Commun V. 8 1064 2017.
ISSN: ESSN 2041-1723
PubMed: 29057953
DOI: 10.1038/S41467-017-01247-3