Nickel in PDB 6u33: Structure-Based Discovery of A Novel Small-Molecule Inhibitor of Methicillin-Resistant S. Aureus

The structure of Structure-Based Discovery of A Novel Small-Molecule Inhibitor of Methicillin-Resistant S. Aureus, PDB code: 6u33 was solved by J.Liu, L.Kozhaya, V.J.Torres, D.Unutmaz, M.Lu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.29 / 1.75
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	123.611, 48.732, 66.731, 90.00, 120.85, 90.00
R / Rfree (%)	17.5 / 21.7

The binding sites of Nickel atom in the Structure-Based Discovery of A Novel Small-Molecule Inhibitor of Methicillin-Resistant S. Aureus (pdb code 6u33). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total only one binding site of Nickel was determined in the Structure-Based Discovery of A Novel Small-Molecule Inhibitor of Methicillin-Resistant S. Aureus, PDB code: 6u33:

Nickel binding site 1 out of 1 in the Structure-Based Discovery of A Novel Small-Molecule Inhibitor of Methicillin-Resistant S. Aureus


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Structure-Based Discovery of A Novel Small-Molecule Inhibitor of Methicillin-Resistant S. Aureus within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni401 b:35.7 occ:1.00 O A:HOH510 1.9 35.6 1.0 O A:HOH525 1.9 36.7 1.0 NE2 A:HIS169 2.0 26.1 1.0 OE2 A:GLU106 2.2 31.7 1.0 O A:HOH679 2.2 41.1 1.0 O A:HOH665 2.3 36.9 1.0 CE1 A:HIS169 2.8 26.4 1.0 CD A:GLU106 2.9 32.0 1.0 OE1 A:GLU106 2.9 33.5 1.0 CD2 A:HIS169 3.1 23.8 1.0 NH1 A:ARG150 4.0 47.1 1.0 ND1 A:HIS169 4.0 23.2 1.0 CG A:HIS169 4.2 22.0 1.0 CG A:GLU106 4.3 30.0 1.0 CD A:ARG150 4.6 32.1 1.0 O A:HOH501 4.6 26.8 1.0 NE2 A:GLN104 4.9 39.5 1.0 CB A:GLU106 4.9 27.0 1.0 CZ A:ARG150 5.0 44.8 1.0

J.Liu, L.Kozhaya, V.J.Torres, D.Unutmaz, M.Lu. Structure-Based Discovery of A Small-Molecule Inhibitor of Methicillin-Resistant Staphylococcus Aureus Virulence J.Biol.Chem. 2020.
ISSN: ESSN 1083-351X