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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 4obo:

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

Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the MAP4K4 in Complex with Inhibitor (Compound 22), 6-(3-Chlorophenyl) Quinazolin-4-Amine, PDB code: 4obo:

Chlorine binding site 1 out of 1 in 4obo

Go back to Chlorine Binding Sites List in 4obo
Chlorine binding site 1 out of 1 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 Chlorine with other atoms in the Cl 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:Cl403

b:58.7
occ:1.00
 CL7 A:2QV403 0.0 58.7 1.0
C5 A:2QV403 1.7 51.9 1.0
C4 A:2QV403 2.6 48.2 1.0
C6 A:2QV403 2.7 50.9 1.0
CD A:LYS54 3.6 59.5 1.0
C3 A:2QV403 3.9 46.1 1.0
SD A:MET105 4.0 60.9 1.0
C1 A:2QV403 4.1 49.9 1.0
CB A:LYS54 4.1 43.4 1.0
CG A:LYS54 4.5 50.9 1.0
C2 A:2QV403 4.5 49.4 1.0
CA A:ASP171 4.5 49.4 1.0
NZ A:LYS54 4.6 78.0 1.0
OD2 A:ASP171 4.6 67.6 1.0
N A:ASP171 4.7 47.7 1.0
CE A:LYS54 4.7 67.2 1.0
CE A:MET105 4.8 57.1 1.0

Reference:

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
Page generated: Thu Jul 25 23:21:39 2024

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