Fluorine in PDB 6oin: Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor Ctx-124143

Enzymatic activity of Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor Ctx-124143

All present enzymatic activity of Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor Ctx-124143:
2.3.1.48;

Protein crystallography data

The structure of Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor Ctx-124143, PDB code: 6oin 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) 121.79 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.340, 56.730, 121.790, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 22

Other elements in 6oin:

The structure of Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor Ctx-124143 also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor Ctx-124143 (pdb code 6oin). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor Ctx-124143, PDB code: 6oin:

Fluorine binding site 1 out of 1 in 6oin

Go back to Fluorine Binding Sites List in 6oin
Fluorine binding site 1 out of 1 in the Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor Ctx-124143


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor Ctx-124143 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F802

b:21.5
occ:1.00
 F20 A:MQJ802 0.0 21.5 1.0
C13 A:MQJ802 1.4 20.4 1.0
C12 A:MQJ802 2.3 20.6 1.0
C11 A:MQJ802 2.5 19.1 1.0
N09 A:MQJ802 2.8 23.1 1.0
OG A:SER690 2.9 15.2 1.0
CB A:SER690 3.0 13.1 1.0
C10 A:MQJ802 3.0 23.2 1.0
CA A:GLY659 3.2 10.5 1.0
C A:GLY659 3.4 11.8 1.0
C16 A:MQJ802 3.6 21.2 1.0
C05 A:MQJ802 3.7 16.1 1.0
O A:GLY659 3.7 12.0 1.0
C14 A:MQJ802 3.7 20.6 1.0
CD1 A:ILE663 3.8 12.8 1.0
N A:ARG660 4.0 12.7 1.0
N08 A:MQJ802 4.0 23.2 1.0
O17 A:MQJ802 4.1 18.6 1.0
O19 A:MQJ802 4.1 19.1 1.0
C15 A:MQJ802 4.1 24.3 1.0
N A:GLY659 4.4 11.8 1.0
C04 A:MQJ802 4.4 17.6 1.0
S07 A:MQJ802 4.4 19.1 1.0
CA A:SER690 4.5 12.8 1.0
CG1 A:ILE663 4.5 12.0 1.0
C06 A:MQJ802 4.6 17.1 1.0
CA A:ARG660 4.8 13.6 0.5
CA A:ARG660 4.9 11.8 0.5
O A:LEU686 5.0 17.2 1.0

Reference:

D.J.Leaver, B.Cleary, N.Nguyen, D.L.Priebbenow, 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, K.Katneni, M.Cuellar, J.M.Strasser, J.L.Dahlin, M.A.Walters, I.P.Street, B.J.Monahan, K.E.Jarman, H.J.Sabroux, H.Falk, M.C.Chung, S.J.Hermans, M.W.Parker, T.Thomas, J.B.Baell. Discovery of Benzoylsulfonohydrazides As Potent Inhibitors of the Histone Acetyltransferase KAT6A. J.Med.Chem. V. 62 7146 2019.
ISSN: ISSN 0022-2623
PubMed: 31256587
DOI: 10.1021/ACS.JMEDCHEM.9B00665
Page generated: Sun Dec 13 13:02:21 2020

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