Sodium in PDB 4obo: MAP4K4 in Complex with Inhibitor (Compound 22), 6-(3-Chlorophenyl) Quinazolin-4-Amine

All present enzymatic activity of MAP4K4 in Complex with Inhibitor (Compound 22), 6-(3-Chlorophenyl) Quinazolin-4-Amine:
2.7.11.1;

The structure of MAP4K4 in Complex with Inhibitor (Compound 22), 6-(3-Chlorophenyl) Quinazolin-4-Amine, PDB code: 4obo 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)	40.30 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	80.000, 81.651, 93.296, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 23.5

The structure of MAP4K4 in Complex with Inhibitor (Compound 22), 6-(3-Chlorophenyl) Quinazolin-4-Amine also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Sodium atom in the MAP4K4 in Complex with Inhibitor (Compound 22), 6-(3-Chlorophenyl) Quinazolin-4-Amine (pdb code 4obo). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the MAP4K4 in Complex with Inhibitor (Compound 22), 6-(3-Chlorophenyl) Quinazolin-4-Amine, PDB code: 4obo:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the MAP4K4 in Complex with Inhibitor (Compound 22), 6-(3-Chlorophenyl) Quinazolin-4-Amine


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of MAP4K4 in Complex with Inhibitor (Compound 22), 6-(3-Chlorophenyl) Quinazolin-4-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Na402 b:47.4 occ:1.00 O A:SER77 2.3 52.0 1.0 O A:ILE82 2.3 34.6 1.0 O A:HIS79 2.4 41.1 1.0 OG1 A:THR84 2.5 50.1 1.0 C A:HIS79 3.4 40.3 1.0 N A:THR84 3.5 37.5 1.0 C A:SER77 3.5 52.8 1.0 C A:ILE82 3.5 37.1 1.0 CB A:THR84 3.6 46.2 1.0 N A:HIS79 3.7 41.9 1.0 CA A:THR84 3.7 38.4 1.0 C A:HIS78 3.8 51.9 1.0 C A:ALA83 4.0 39.7 1.0 CA A:HIS78 4.1 50.1 1.0 NZ A:LYS168 4.1 49.7 1.0 OE1 A:GLU106 4.2 48.0 1.0 CA A:HIS79 4.2 38.5 1.0 N A:HIS78 4.2 49.4 1.0 O A:HIS78 4.2 55.2 1.0 CA A:ILE82 4.3 32.1 1.0 N A:ARG80 4.3 35.7 1.0 N A:ILE82 4.3 31.3 1.0 N A:ALA83 4.5 34.5 1.0 CA A:ALA83 4.5 34.5 1.0 CG2 A:THR84 4.5 43.8 1.0 CB A:ILE82 4.5 34.7 1.0 CA A:ARG80 4.5 36.4 1.0 CA A:SER77 4.6 49.7 1.0 O A:ALA83 4.7 39.4 1.0 C A:ARG80 4.8 40.8 1.0 CB A:SER77 4.9 49.7 1.0 CG2 A:ILE82 5.0 34.0 1.0

Sodium binding site 2 out of 2 in the MAP4K4 in Complex with Inhibitor (Compound 22), 6-(3-Chlorophenyl) Quinazolin-4-Amine


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of MAP4K4 in Complex with Inhibitor (Compound 22), 6-(3-Chlorophenyl) Quinazolin-4-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Na401 b:44.8 occ:1.00 NZ B:LYS168 2.1 33.9 1.0 O B:HOH563 2.5 44.5 1.0 O B:ILE82 2.7 32.5 1.0 OE1 B:GLU106 2.8 36.4 1.0 O B:HIS79 3.0 35.6 1.0 CE B:LYS168 3.5 32.5 1.0 O B:HOH564 3.6 38.5 1.0 OG1 B:THR84 3.7 40.4 1.0 CD B:GLU106 3.7 53.2 1.0 CD B:LYS168 3.8 29.5 1.0 OE2 B:GLU106 3.9 61.0 1.0 C B:ILE82 3.9 34.4 1.0 C B:HIS79 3.9 35.6 1.0 CA B:ARG80 4.1 31.0 1.0 O B:HOH542 4.2 62.5 1.0 N B:THR84 4.3 32.4 1.0 C B:ARG80 4.3 33.6 1.0 O B:ARG80 4.4 33.8 1.0 O B:HOH560 4.4 81.9 1.0 N B:ARG80 4.4 31.6 1.0 N B:ILE82 4.6 29.4 1.0 CA B:ALA83 4.6 33.5 1.0 N B:ALA83 4.6 32.8 1.0 N B:HIS79 4.7 34.3 1.0 CG B:LYS168 4.7 30.2 1.0 CA B:ILE82 4.8 30.0 1.0 CB B:THR84 4.8 40.1 1.0 C B:ALA83 5.0 37.0 1.0

T.D.Crawford, C.O.Ndubaku, H.Chen, J.W.Boggs, B.J.Bravo, K.Delatorre, A.M.Giannetti, S.E.Gould, S.F.Harris, S.R.Magnuson, E.Mcnamara, L.J.Murray, J.Nonomiya, A.Sambrone, S.Schmidt, T.Smyczek, M.Stanley, P.Vitorino, L.Wang, K.West, P.Wu, W.Ye. Discovery of Selective 4-Amino-Pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization. J.Med.Chem. V. 57 3484 2014.
ISSN: ISSN 0022-2623
PubMed: 24673130
DOI: 10.1021/JM500155B