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Sodium in PDB 5kh9: Crystal Structure of A Low Occupancy Fragment Candidate (5-[(4- Isopropylphenyl)Amino]-6-Methyl-1,2,4-Triazin-3(2H)-One) Bound in the Ubiquitin Binding Pocket of the HDAC6 Zinc-Finger Domain

Enzymatic activity of Crystal Structure of A Low Occupancy Fragment Candidate (5-[(4- Isopropylphenyl)Amino]-6-Methyl-1,2,4-Triazin-3(2H)-One) Bound in the Ubiquitin Binding Pocket of the HDAC6 Zinc-Finger Domain

All present enzymatic activity of Crystal Structure of A Low Occupancy Fragment Candidate (5-[(4- Isopropylphenyl)Amino]-6-Methyl-1,2,4-Triazin-3(2H)-One) Bound in the Ubiquitin Binding Pocket of the HDAC6 Zinc-Finger Domain:
3.5.1.98;

Protein crystallography data

The structure of Crystal Structure of A Low Occupancy Fragment Candidate (5-[(4- Isopropylphenyl)Amino]-6-Methyl-1,2,4-Triazin-3(2H)-One) Bound in the Ubiquitin Binding Pocket of the HDAC6 Zinc-Finger Domain, PDB code: 5kh9 was solved by R.J.Harding, W.Tempel, M.Ravichandran, P.Collins, N.Pearce, J.Brandao-Neto, A.Douangamath, M.Schapira, C.Bountra, A.M.Edwards, F.Von Delft, V.Santhakumar, C.M.Arrowsmith, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.80 / 1.07
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 41.434, 44.157, 56.549, 90.00, 90.00, 90.00
R / Rfree (%) 13.6 / 15

Other elements in 5kh9:

The structure of Crystal Structure of A Low Occupancy Fragment Candidate (5-[(4- Isopropylphenyl)Amino]-6-Methyl-1,2,4-Triazin-3(2H)-One) Bound in the Ubiquitin Binding Pocket of the HDAC6 Zinc-Finger Domain also contains other interesting chemical elements:

Zinc (Zn) 3 atoms

Sodium Binding Sites:

The binding sites of Sodium atom in the Crystal Structure of A Low Occupancy Fragment Candidate (5-[(4- Isopropylphenyl)Amino]-6-Methyl-1,2,4-Triazin-3(2H)-One) Bound in the Ubiquitin Binding Pocket of the HDAC6 Zinc-Finger Domain (pdb code 5kh9). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Crystal Structure of A Low Occupancy Fragment Candidate (5-[(4- Isopropylphenyl)Amino]-6-Methyl-1,2,4-Triazin-3(2H)-One) Bound in the Ubiquitin Binding Pocket of the HDAC6 Zinc-Finger Domain, PDB code: 5kh9:

Sodium binding site 1 out of 1 in 5kh9

Go back to Sodium Binding Sites List in 5kh9
Sodium binding site 1 out of 1 in the Crystal Structure of A Low Occupancy Fragment Candidate (5-[(4- Isopropylphenyl)Amino]-6-Methyl-1,2,4-Triazin-3(2H)-One) Bound in the Ubiquitin Binding Pocket of the HDAC6 Zinc-Finger Domain


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of A Low Occupancy Fragment Candidate (5-[(4- Isopropylphenyl)Amino]-6-Methyl-1,2,4-Triazin-3(2H)-One) Bound in the Ubiquitin Binding Pocket of the HDAC6 Zinc-Finger Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na1339

b:28.9
occ:1.00
UNK A:UNX1319 2.0 28.9 1.0
O A:ILE1157 2.4 14.5 1.0
O A:HOH1458 2.5 25.8 1.0
O A:TYR1156 2.9 17.6 1.0
C A:ILE1157 3.5 11.9 1.0
C A:TYR1156 3.5 13.1 1.0
UNK A:UNX1338 3.6 28.5 1.0
CA A:ILE1157 3.9 11.4 1.0
N A:ILE1157 3.9 12.3 1.0
UNK A:UNX1318 4.0 39.3 1.0
O A:HOH1417 4.2 35.9 1.0
CA A:TYR1156 4.4 13.4 1.0
N A:ASN1158 4.6 11.2 1.0
O A:ARG1155 4.8 14.0 0.8
OD1 A:ASN1158 4.9 17.2 1.0

Reference:

R.J.Harding, R.Ferreira De Freitas, P.Collins, I.Franzoni, M.Ravichandran, H.Ouyang, K.A.Juarez-Ornelas, M.Lautens, M.Schapira, F.Von Delft, V.Santhakumar, C.H.Arrowsmith. Small Molecule Antagonists of the Interaction Between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin. J. Med. Chem. V. 60 9090 2017.
ISSN: ISSN 1520-4804
PubMed: 29019676
DOI: 10.1021/ACS.JMEDCHEM.7B00933
Page generated: Mon Oct 7 22:05:28 2024

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