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Iodine in PDB 6owh: Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 92

Enzymatic activity of Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 92

All present enzymatic activity of Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 92:
2.3.1.48;

Protein crystallography data

The structure of Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 92, PDB code: 6owh was solved by S.J.Hermans, M.C.Chung, M.W.Parker, T.Thomas, J.B.Baell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.06 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.560, 57.290, 122.490, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 22.5

Other elements in 6owh:

The structure of Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 92 also contains other interesting chemical elements:

Fluorine (F) 1 atom
Zinc (Zn) 1 atom

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 92 (pdb code 6owh). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 92, PDB code: 6owh:

Iodine binding site 1 out of 1 in 6owh

Go back to Iodine Binding Sites List in 6owh
Iodine binding site 1 out of 1 in the Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 92


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 92 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I804

b:0.4
occ:0.74
 I21 A:NBJ804 0.0 0.4 0.7
C12 A:NBJ804 2.0 61.1 0.7
C16 A:NBJ804 2.9 53.3 0.7
C13 A:NBJ804 2.9 49.1 0.7
CG2 A:ILE647 3.8 36.7 1.0
CA A:GLY687 3.8 32.2 1.0
S A:DMS805 4.0 43.9 1.0
C1 A:DMS805 4.1 61.4 1.0
C2 A:DMS805 4.2 43.2 1.0
C15 A:NBJ804 4.2 45.9 0.7
C11 A:NBJ804 4.3 39.1 0.7
CG1 A:ILE647 4.3 30.0 1.0
CD1 A:ILE647 4.5 31.3 1.0
CE2 A:TYR691 4.6 19.7 1.0
CB A:SER690 4.6 23.0 1.0
CD1 A:ILE663 4.6 17.1 1.0
N A:GLY687 4.6 29.1 1.0
CB A:ILE647 4.7 26.8 1.0
C14 A:NBJ804 4.7 40.3 0.7
O A:ILE647 4.8 23.8 1.0
OG A:SER690 4.8 27.2 1.0
O A:GLY687 4.8 25.0 1.0
CD2 A:TYR691 4.8 16.3 1.0
C A:GLY687 4.9 25.8 1.0
CG1 A:ILE663 4.9 16.1 1.0

Reference:

D.L.Priebbenow, D.J.Leaver, N.Nguyen, B.Cleary, H.R.Lagiakos, J.Sanchez, L.Xue, F.Huang, Y.Sun, P.Mujumdar, R.Mudududdla, S.Varghese, S.Teguh, S.A.Charman, K.L.White, D.M.Shackleford, K.Katneni, M.Cuellar, J.M.Strasser, J.L.Dahlin, M.A.Walters, I.P.Street, B.J.Monahan, K.E.Jarman, H.Jousset Sabroux, H.Falk, M.C.Chung, S.J.Hermans, N.L.Downer, M.W.Parker, A.K.Voss, T.Thomas, J.B.Baell. Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, As Potent Senescence-Inducing Anti-Cancer Agents. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32118427
DOI: 10.1021/ACS.JMEDCHEM.9B02071
Page generated: Sun Aug 11 23:49:25 2024

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