Zinc in PDB 6ful: Crystal Structure of Utx Complexed with 5-Hydroxy-4-Keto-1-Methyl- Picolinate

The structure of Crystal Structure of Utx Complexed with 5-Hydroxy-4-Keto-1-Methyl- Picolinate, PDB code: 6ful was solved by C.Esposito, P.Sledz, A.Caflisch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.76 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	79.181, 82.801, 93.156, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 20.8

The structure of Crystal Structure of Utx Complexed with 5-Hydroxy-4-Keto-1-Methyl- Picolinate also contains other interesting chemical elements:

Manganese

(Mn)

1 atom

The binding sites of Zinc atom in the Crystal Structure of Utx Complexed with 5-Hydroxy-4-Keto-1-Methyl- Picolinate (pdb code 6ful). 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 Crystal Structure of Utx Complexed with 5-Hydroxy-4-Keto-1-Methyl- Picolinate, PDB code: 6ful:

Zinc binding site 1 out of 1 in the Crystal Structure of Utx Complexed with 5-Hydroxy-4-Keto-1-Methyl- Picolinate


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Utx Complexed with 5-Hydroxy-4-Keto-1-Methyl- Picolinate within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1503 b:32.7 occ:1.00 SG A:CYS1358 2.2 32.1 1.0 SG A:CYS1331 2.3 32.0 1.0 SG A:CYS1361 2.4 34.3 1.0 SG A:CYS1334 2.4 31.2 1.0 CB A:CYS1361 3.1 37.0 1.0 CB A:CYS1331 3.2 33.0 1.0 CB A:CYS1334 3.3 33.0 1.0 CB A:CYS1358 3.4 34.3 1.0 N A:CYS1334 3.7 34.1 1.0 N A:CYS1358 4.0 27.3 1.0 CA A:CYS1334 4.0 36.3 1.0 N A:CYS1361 4.2 32.1 1.0 O A:HOH2028 4.2 43.1 1.0 CA A:CYS1358 4.2 26.9 1.0 CA A:CYS1361 4.2 30.4 1.0 CG1 A:VAL1336 4.3 27.1 1.0 CB A:ILE1333 4.4 40.2 1.0 CA A:CYS1331 4.6 30.3 1.0 C A:ILE1333 4.7 40.0 1.0 O A:HOH2021 4.7 41.0 1.0 C A:CYS1334 4.8 32.8 1.0 C A:CYS1358 4.8 34.1 1.0 N A:GLU1335 4.8 28.9 1.0 O A:CYS1358 4.9 30.2 1.0 CA A:ILE1333 4.9 39.9 1.0 N A:ILE1333 5.0 32.4 1.0

C.Esposito, L.Wiedmer, A.Caflisch. In Silico Identification of JMJD3 Demethylase Inhibitors. J Chem Inf Model V. 58 2151 2018.
ISSN: ESSN 1549-960X
PubMed: 30226987
DOI: 10.1021/ACS.JCIM.8B00539