Magnesium in PDB 4wgi: A Single Diastereomer of A Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1)

The structure of A Single Diastereomer of A Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1), PDB code: 4wgi was solved by M.C.Clifton, J.W.Fairman, C.Fang, B.D'souza, B.Fulroth, A.Leed, P.Mccarren, L.Wang, Y.Wang, V.Kaushik, M.Palmer, G.Wei, T.R.Golub, B.K.Hubbard, M.H.Serrano-Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.21 / 1.85
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	99.300, 135.870, 37.690, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 21.3

The structure of A Single Diastereomer of A Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1) also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Magnesium atom in the A Single Diastereomer of A Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1) (pdb code 4wgi). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the A Single Diastereomer of A Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1), PDB code: 4wgi:

Magnesium binding site 1 out of 1 in the A Single Diastereomer of A Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of A Single Diastereomer of A Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:25.3 occ:1.00 O A:HOH540 2.1 20.7 1.0 O2 A:FMT411 2.1 26.2 1.0 O A:HOH549 2.1 22.1 1.0 OD1 A:ASP167 2.2 17.0 1.0 O A:HOH558 2.2 19.1 1.0 C A:FMT411 3.1 24.9 1.0 CG A:ASP167 3.2 15.6 1.0 OD2 A:ASP167 3.5 18.7 1.0 OE1 A:GLU163 4.1 16.7 1.0 O1 A:FMT411 4.2 22.4 1.0 O A:HOH515 4.3 33.5 1.0 CG A:ARG310 4.4 22.5 1.0 O A:GLU163 4.5 14.7 1.0 CB A:ASP167 4.5 11.0 1.0 O A:HOH933 4.6 27.7 1.0 O A:VAL307 4.6 18.6 1.0 CG A:LYS166 4.7 23.0 1.0 CA A:ASP167 4.7 12.9 1.0 N A:ASP167 4.7 11.6 1.0 CD A:ARG310 5.0 30.6 1.0

C.Fang, B.D'souza, M.C.Clifton, B.Fulroth, A.Leed, P.Mccarren, L.Wang, Y.Wang, J.W.Fairman, V.Kaushick, M.Palmer, G.Wei, T.R.Golub, B.K.Hubbard, M.H.Serrano-Wu. A Single Diastereomer of A Macrolactam Core Binds Specifi-Cally to Myeloid Cell Leukemia 1 (MCL1) Acs Med.Chem.Lett. 2014.
ISSN: ISSN 1948-5875
DOI: 10.1021/ML500388Q