Fluorine 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:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine 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 Fluorine atom.
In total 4 binding sites of Fluorine where determined in the A Single Diastereomer of A Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1), PDB code: 4wgi:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 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 Fluorine with other atoms in the F 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:F402 b:26.1 occ:1.00 F21 A:3M6402 0.0 26.1 1.0 C20 A:3M6402 1.3 25.6 1.0 F23 A:3M6402 2.2 29.7 1.0 F22 A:3M6402 2.2 23.6 1.0 C17 A:3M6402 2.4 26.0 1.0 C16 A:3M6402 3.0 28.2 1.0 CG1 A:ILE264 3.3 12.1 1.0 C18 A:3M6402 3.4 25.4 1.0 CE A:LYS302 3.6 26.0 1.0 CG2 A:THR259 3.7 21.7 1.0 CB A:ARG263 4.1 19.9 1.0 CG A:LYS302 4.1 22.7 1.0 N A:ILE264 4.2 12.3 1.0 CD1 A:ILE264 4.2 12.2 1.0 C15 A:3M6402 4.3 29.9 1.0 CA A:ILE264 4.4 12.1 1.0 CD A:LYS302 4.4 24.3 1.0 C A:ARG263 4.5 16.5 1.0 CB A:ILE264 4.5 12.5 1.0 O A:ASN260 4.5 15.4 1.0 NZ A:LYS302 4.6 23.8 1.0 C19 A:3M6402 4.6 23.4 1.0 CD1 A:LEU298 4.6 13.2 1.0 CB A:THR259 4.7 24.2 1.0 CA A:THR259 4.8 24.5 1.0 O A:ARG263 4.9 12.4 1.0 C14 A:3M6402 4.9 28.7 1.0 CA A:ARG263 4.9 18.0 1.0 OG1 A:THR259 5.0 22.2 1.0

Fluorine binding site 2 out of 4 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 Fluorine with other atoms in the F binding site number 2 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:F402 b:23.6 occ:1.00 F22 A:3M6402 0.0 23.6 1.0 C20 A:3M6402 1.4 25.6 1.0 F23 A:3M6402 2.2 29.7 1.0 F21 A:3M6402 2.2 26.1 1.0 C17 A:3M6402 2.4 26.0 1.0 C18 A:3M6402 2.8 25.4 1.0 CG1 A:ILE264 3.5 12.1 1.0 CA A:ILE264 3.5 12.1 1.0 CD2 A:LEU267 3.5 19.4 1.0 C16 A:3M6402 3.6 28.2 1.0 O A:ARG263 3.8 12.4 1.0 N A:ILE264 3.8 12.3 1.0 CB A:LEU267 4.0 12.2 1.0 C A:ARG263 4.0 16.5 1.0 CD1 A:LEU298 4.0 13.2 1.0 CB A:ILE264 4.1 12.5 1.0 C19 A:3M6402 4.2 23.4 1.0 CG A:LEU267 4.4 15.0 1.0 CD2 A:PHE254 4.6 34.9 1.0 CG2 A:ILE264 4.7 11.7 1.0 CE2 A:PHE254 4.7 33.4 1.0 CB A:ARG263 4.7 19.9 1.0 C A:ILE264 4.7 12.7 1.0 CD1 A:ILE264 4.7 12.2 1.0 C15 A:3M6402 4.8 29.9 1.0 CG A:PHE254 4.8 34.8 1.0 O A:ILE264 4.8 11.6 1.0 CZ A:PHE254 4.9 32.7 1.0 CA A:ARG263 5.0 18.0 1.0 CD1 A:PHE254 5.0 36.7 1.0

Fluorine binding site 3 out of 4 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 Fluorine with other atoms in the F binding site number 3 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:F402 b:29.7 occ:1.00 F23 A:3M6402 0.0 29.7 1.0 C20 A:3M6402 1.3 25.6 1.0 F21 A:3M6402 2.2 26.1 1.0 F22 A:3M6402 2.2 23.6 1.0 C17 A:3M6402 2.3 26.0 1.0 C16 A:3M6402 2.8 28.2 1.0 CE A:LYS302 3.3 26.0 1.0 C18 A:3M6402 3.5 25.4 1.0 CG A:PHE254 3.6 34.8 1.0 CG A:LYS302 3.7 22.7 1.0 CB A:PHE254 3.7 36.1 1.0 CD2 A:PHE254 3.8 34.9 1.0 CD A:LYS302 4.1 24.3 1.0 CD1 A:LEU298 4.1 13.2 1.0 C15 A:3M6402 4.2 29.9 1.0 CD1 A:PHE254 4.2 36.7 1.0 OG1 A:THR301 4.3 26.6 1.0 CE2 A:PHE254 4.5 33.4 1.0 NZ A:LYS302 4.5 23.8 1.0 O A:PHE254 4.6 39.3 1.0 CA A:PHE254 4.6 36.4 1.0 CD2 A:LEU267 4.6 19.4 1.0 C19 A:3M6402 4.7 23.4 1.0 CG1 A:ILE264 4.8 12.1 1.0 CE1 A:PHE254 4.8 35.5 1.0 C14 A:3M6402 4.9 28.7 1.0 CZ A:PHE254 5.0 32.7 1.0

Fluorine binding site 4 out of 4 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 Fluorine with other atoms in the F binding site number 4 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:F402 b:23.3 occ:1.00 F35 A:3M6402 0.0 23.3 1.0 C34 A:3M6402 1.3 22.3 1.0 C33 A:3M6402 2.3 18.9 1.0 C36 A:3M6402 2.4 23.8 1.0 O A:ALA227 3.1 17.7 1.0 C A:ALA227 3.3 22.4 1.0 CD1 A:PHE228 3.4 13.8 1.0 CB A:ALA227 3.6 16.9 1.0 N A:PHE228 3.6 15.8 1.0 C32 A:3M6402 3.6 18.6 1.0 C37 A:3M6402 3.6 25.2 1.0 CB A:MET231 3.7 21.8 1.0 O A:HOH564 3.8 38.2 1.0 CA A:PHE228 3.8 19.9 1.0 CE1 A:PHE228 3.9 13.3 1.0 CA A:ALA227 4.0 25.5 1.0 C31 A:3M6402 4.1 18.9 1.0 O A:HOH532 4.4 27.9 1.0 CG A:MET231 4.4 25.9 1.0 CE A:MET231 4.4 27.3 1.0 CG A:PHE228 4.5 13.5 1.0 CB A:PHE228 4.8 16.9 1.0 C A:PHE228 4.8 18.8 1.0 CD1 A:PHE270 4.8 14.9 1.0 N A:MET231 4.9 19.5 1.0 CA A:MET231 4.9 20.3 1.0 CE1 A:PHE270 5.0 19.3 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