Fluorine in PDB 4zk5: MAP4K4 in Complex with Inhibitor Gne-495

All present enzymatic activity of MAP4K4 in Complex with Inhibitor Gne-495:
2.7.11.1;

The structure of MAP4K4 in Complex with Inhibitor Gne-495, PDB code: 4zk5 was solved by S.F.Harris, P.Wu, M.Coons, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.70 / 2.89
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	79.352, 89.335, 91.011, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 26.5

The structure of MAP4K4 in Complex with Inhibitor Gne-495 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the MAP4K4 in Complex with Inhibitor Gne-495 (pdb code 4zk5). 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 MAP4K4 in Complex with Inhibitor Gne-495, PDB code: 4zk5:

Fluorine binding site 1 out of 1 in the MAP4K4 in Complex with Inhibitor Gne-495


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of MAP4K4 in Complex with Inhibitor Gne-495 within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:52.2 occ:1.00 F7 A:4P4403 0.0 52.2 1.0 C5 A:4P4403 1.4 49.9 1.0 C4 A:4P4403 2.3 48.3 1.0 C6 A:4P4403 2.3 47.9 1.0 CE A:MET105 3.3 60.1 1.0 SD A:MET105 3.5 63.3 1.0 CD A:LYS54 3.6 84.3 1.0 C1 A:4P4403 3.6 46.5 1.0 C3 A:4P4403 3.6 47.0 1.0 C2 A:4P4403 4.1 46.9 1.0 NZ A:LYS54 4.2 97.3 1.0 CA A:ASP171 4.3 52.5 1.0 N A:ASP171 4.3 52.2 1.0 CE A:LYS54 4.4 92.4 1.0 CB A:LYS54 4.4 62.2 1.0 CG A:LYS54 4.5 73.5 1.0 CD1 A:LEU73 4.8 86.8 1.0 CG2 A:VAL170 4.8 53.2 1.0 C8 A:4P4403 4.8 44.5 1.0 OD1 A:ASP171 4.9 60.6 1.0 N A:PHE172 5.0 57.4 1.0 N17 A:4P4403 5.0 45.3 1.0

C.O.Ndubaku, T.D.Crawford, H.Chen, J.W.Boggs, J.Drobnick, S.F.Harris, R.Jesudason, E.Mcnamara, J.Nonomiya, A.Sambrone, S.Schmidt, T.Smyczek, P.Vitorino, L.Wang, P.Wu, S.Yeung, J.Chen, K.Chen, C.Z.Ding, T.Wang, Z.Xu, S.E.Gould, L.J.Murray, W.Ye. Structure-Based Design of Gne-495, A Potent and Selective MAP4K4 Inhibitor with Efficacy in Retinal Angiogenesis. Acs Med.Chem.Lett. V. 6 913 2015.
ISSN: ISSN 1948-5875
PubMed: 26288693
DOI: 10.1021/ACSMEDCHEMLETT.5B00174