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Fluorine in PDB 4obq: MAP4K4 in Complex with Inhibitor (Compound 31), N-[3-(4- Aminoquinazolin-6-Yl)-5-Fluorophenyl]-2-(Pyrrolidin-1-Yl)Acetamide

Enzymatic activity of MAP4K4 in Complex with Inhibitor (Compound 31), N-[3-(4- Aminoquinazolin-6-Yl)-5-Fluorophenyl]-2-(Pyrrolidin-1-Yl)Acetamide

All present enzymatic activity of MAP4K4 in Complex with Inhibitor (Compound 31), N-[3-(4- Aminoquinazolin-6-Yl)-5-Fluorophenyl]-2-(Pyrrolidin-1-Yl)Acetamide:
2.7.11.1;

Protein crystallography data

The structure of MAP4K4 in Complex with Inhibitor (Compound 31), N-[3-(4- Aminoquinazolin-6-Yl)-5-Fluorophenyl]-2-(Pyrrolidin-1-Yl)Acetamide, PDB code: 4obq 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) 60.32 / 2.19
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 80.228, 86.911, 91.499, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 24

Other elements in 4obq:

The structure of MAP4K4 in Complex with Inhibitor (Compound 31), N-[3-(4- Aminoquinazolin-6-Yl)-5-Fluorophenyl]-2-(Pyrrolidin-1-Yl)Acetamide also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the MAP4K4 in Complex with Inhibitor (Compound 31), N-[3-(4- Aminoquinazolin-6-Yl)-5-Fluorophenyl]-2-(Pyrrolidin-1-Yl)Acetamide (pdb code 4obq). 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 (Compound 31), N-[3-(4- Aminoquinazolin-6-Yl)-5-Fluorophenyl]-2-(Pyrrolidin-1-Yl)Acetamide, PDB code: 4obq:

Fluorine binding site 1 out of 1 in 4obq

Go back to Fluorine Binding Sites List in 4obq
Fluorine binding site 1 out of 1 in the MAP4K4 in Complex with Inhibitor (Compound 31), N-[3-(4- Aminoquinazolin-6-Yl)-5-Fluorophenyl]-2-(Pyrrolidin-1-Yl)Acetamide


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 (Compound 31), N-[3-(4- Aminoquinazolin-6-Yl)-5-Fluorophenyl]-2-(Pyrrolidin-1-Yl)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:54.7
occ:1.00
 F13 A:2QT403 0.0 54.7 1.0
C11 A:2QT403 1.4 53.1 1.0
C12 A:2QT403 2.3 50.0 1.0
C10 A:2QT403 2.3 53.6 1.0
CE A:MET105 3.2 61.6 1.0
C9 A:2QT403 3.6 57.5 1.0
C7 A:2QT403 3.6 50.4 1.0
SD A:MET105 4.0 65.0 1.0
CB A:LYS54 4.0 55.3 1.0
C8 A:2QT403 4.1 54.5 1.0
CG A:LYS54 4.3 70.4 1.0
CD A:LYS54 4.3 72.4 1.0
NZ A:LYS54 4.4 82.9 1.0
CA A:ASP171 4.7 52.8 1.0
N A:ASP171 4.7 51.5 1.0
N14 A:2QT403 4.8 62.5 1.0
C6 A:2QT403 4.8 46.0 1.0
O16 A:2QT403 4.9 70.9 1.0
CE A:LYS54 5.0 75.7 1.0
OD1 A:ASP171 5.0 66.7 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 Aug 1 04:30:20 2024

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