Zinc in PDB 5u0e: Identification of A New Zinc Binding Chemotype By Fragment Screening

All present enzymatic activity of Identification of A New Zinc Binding Chemotype By Fragment Screening:
4.2.1.1;

The structure of Identification of A New Zinc Binding Chemotype By Fragment Screening, PDB code: 5u0e was solved by T.S.Peat, S.A.Poulsen, B.Ren, O.Dolezal, L.A.Woods, P.Mujumdar, P.K.Chrysanthopoulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.50 / 1.27
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.509, 41.511, 72.172, 90.00, 104.44, 90.00
R / Rfree (%)	12.6 / 14.8

The binding sites of Zinc atom in the Identification of A New Zinc Binding Chemotype By Fragment Screening (pdb code 5u0e). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Identification of A New Zinc Binding Chemotype By Fragment Screening, PDB code: 5u0e:

Zinc binding site 1 out of 1 in the Identification of A New Zinc Binding Chemotype By Fragment Screening


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Identification of A New Zinc Binding Chemotype By Fragment Screening within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:5.8 occ:1.00 N12 A:7R4302 2.0 7.5 1.0 NE2 A:HIS96 2.0 5.7 1.0 ND1 A:HIS119 2.0 5.2 1.0 NE2 A:HIS94 2.1 6.9 1.0 C2 A:7R4302 2.8 8.9 1.0 CE1 A:HIS119 2.9 6.1 1.0 O1 A:7R4302 3.0 11.0 1.0 CD2 A:HIS96 3.0 5.6 1.0 C13 A:7R4302 3.0 8.4 1.0 CD2 A:HIS94 3.0 6.6 1.0 CE1 A:HIS96 3.0 6.5 1.0 CE1 A:HIS94 3.0 6.9 1.0 CG A:HIS119 3.1 5.1 1.0 CB A:HIS119 3.6 5.3 1.0 S14 A:7R4302 3.6 12.8 1.0 OG1 A:THR199 3.7 6.3 1.0 OE1 A:GLU106 3.9 6.2 1.0 NE2 A:HIS119 4.1 6.3 1.0 ND1 A:HIS96 4.1 6.9 1.0 ND1 A:HIS94 4.2 5.8 1.0 CG A:HIS96 4.2 5.2 1.0 CG A:HIS94 4.2 5.8 1.0 CD2 A:HIS119 4.2 5.8 1.0 C3 A:7R4302 4.2 9.8 1.0 S4 A:7R4302 4.5 9.7 1.0 CD A:GLU106 4.9 5.7 1.0 C5 A:7R4302 4.9 11.0 1.0

P.K.Chrysanthopoulos, P.Mujumdar, L.A.Woods, O.Dolezal, B.Ren, T.S.Peat, S.A.Poulsen. Identification of A New Zinc Binding Chemotype By Fragment Screening. J. Med. Chem. V. 60 7333 2017.
ISSN: ISSN 1520-4804
PubMed: 28817930
DOI: 10.1021/ACS.JMEDCHEM.7B00606