Copper in PDB 9bqr: X-Ray Structure of A Second-Sphere H-Bond Deletion Mutant of A De Novo Designed Self Assembled Peptide Tetramer Featuring A Cu(His)4(H2O) Coordination Motif

The structure of X-Ray Structure of A Second-Sphere H-Bond Deletion Mutant of A De Novo Designed Self Assembled Peptide Tetramer Featuring A Cu(His)4(H2O) Coordination Motif, PDB code: 9bqr was solved by S.Chakraborty, S.Sony, D.Prakash, B.Andi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.15 / 1.47
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	34.553, 45.309, 40.524, 90, 98.54, 90
R / Rfree (%)	20.3 / 23.6

The binding sites of Copper atom in the X-Ray Structure of A Second-Sphere H-Bond Deletion Mutant of A De Novo Designed Self Assembled Peptide Tetramer Featuring A Cu(His)4(H2O) Coordination Motif (pdb code 9bqr). 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 Structure of A Second-Sphere H-Bond Deletion Mutant of A De Novo Designed Self Assembled Peptide Tetramer Featuring A Cu(His)4(H2O) Coordination Motif, PDB code: 9bqr:

Copper binding site 1 out of 1 in the X-Ray Structure of A Second-Sphere H-Bond Deletion Mutant of A De Novo Designed Self Assembled Peptide Tetramer Featuring A Cu(His)4(H2O) Coordination Motif


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of X-Ray Structure of A Second-Sphere H-Bond Deletion Mutant of A De Novo Designed Self Assembled Peptide Tetramer Featuring A Cu(His)4(H2O) Coordination Motif within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu101 b:28.4 occ:1.00 NE2 A:HIS9 2.0 27.1 1.0 NE2 B:HIS9 2.0 27.1 1.0 NE2 D:HIS9 2.1 26.2 1.0 NE2 C:HIS9 2.2 26.8 1.0 O A:HOH216 2.6 33.6 1.0 CE1 C:HIS9 2.8 28.4 1.0 CD2 A:HIS9 2.9 24.5 1.0 CD2 B:HIS9 3.0 24.8 1.0 CE1 D:HIS9 3.0 29.3 1.0 CE1 B:HIS9 3.1 28.1 1.0 CE1 A:HIS9 3.1 28.9 1.0 CD2 D:HIS9 3.2 28.6 1.0 CD2 C:HIS9 3.3 27.5 1.0 ND1 C:HIS9 4.0 29.1 1.0 CG A:HIS9 4.1 25.9 1.0 CG B:HIS9 4.1 25.4 1.0 ND1 D:HIS9 4.1 30.6 1.0 ND1 A:HIS9 4.1 34.0 1.0 ND1 B:HIS9 4.1 27.6 1.0 CG D:HIS9 4.2 26.7 1.0 CG C:HIS9 4.3 29.4 1.0 O A:HOH225 4.7 30.0 1.0 CD1 C:ILE5 4.9 42.2 1.0 CG2 B:ILE5 5.0 36.0 1.0

D.Prakash, S.Mitra, S.Sony, M.Murphy, B.Andi, L.Ashley, P.Prasad, S.Chakraborty. Controlling Outer-Sphere Solvent Reorganization Energy to Turn on or Off the Function of Artificial Metalloenzymes. Nat Commun V. 16 3048 2025.
ISSN: ESSN 2041-1723
PubMed: 40155633
DOI: 10.1038/S41467-025-57904-5