Fluorine in PDB 7nwk: Crystal Structure of CDK9-Cyclin T1 Bound By Compound 6

All present enzymatic activity of Crystal Structure of CDK9-Cyclin T1 Bound By Compound 6:
2.7.11.22; 2.7.11.23;

The structure of Crystal Structure of CDK9-Cyclin T1 Bound By Compound 6, PDB code: 7nwk was solved by G.W.Collie, A.D.Ferguson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.77 / 2.81
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	172.88, 172.88, 98.31, 90, 90, 120
R / Rfree (%)	18 / 20.5

The binding sites of Fluorine atom in the Crystal Structure of CDK9-Cyclin T1 Bound By Compound 6 (pdb code 7nwk). 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 CDK9-Cyclin T1 Bound By Compound 6, PDB code: 7nwk:

Fluorine binding site 1 out of 1 in the Crystal Structure of CDK9-Cyclin T1 Bound By Compound 6


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 CDK9-Cyclin T1 Bound By Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:58.1 occ:1.00 F A:UT5401 0.0 58.1 1.0 C16 A:UT5401 1.3 52.5 1.0 C15 A:UT5401 2.3 52.0 1.0 C17 A:UT5401 2.3 50.1 1.0 NZ A:LYS48 3.3 80.1 1.0 OD2 A:ASP167 3.4 75.8 1.0 CG A:ASP167 3.5 65.7 1.0 OD1 A:ASP167 3.5 63.7 1.0 C14 A:UT5401 3.6 51.5 1.0 C18 A:UT5401 3.6 50.2 1.0 C13 A:UT5401 4.1 51.8 1.0 CG2 A:VAL33 4.2 65.3 1.0 CG A:LYS48 4.2 62.7 1.0 CE A:LYS48 4.3 81.7 1.0 CB A:ASP167 4.4 52.1 1.0 CD A:LYS48 4.7 67.9 1.0 CA A:ASP167 4.8 50.3 1.0 O1 A:UT5401 4.8 49.2 1.0

B.Barlaam, C.De Savi, A.Dishington, L.Drew, A.D.Ferguson, D.Ferguson, C.Gu, S.Hande, L.Hassall, J.Hawkins, A.W.Hird, J.Holmes, M.L.Lamb, A.S.Lister, T.M.Mcguire, J.E.Moore, N.O'connell, A.Patel, K.G.Pike, U.Sarkar, W.Shao, D.Stead, J.G.Varnes, M.M.Vasbinder, L.Wang, L.Wu, L.Xue, B.Yang, T.Yao. Discovery of A Series of 7-Azaindoles As Potent and Highly Selective CDK9 Inhibitors For Transient Target Engagement. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34647738
DOI: 10.1021/ACS.JMEDCHEM.1C01249