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Fluorine in PDB 4obp: MAP4K4 in Complex with Inhibitor (Compound 29), 6-(2-Fluoropyridin-4- Yl)Pyrido[3,2-D]Pyrimidin-4-Amine

Enzymatic activity of MAP4K4 in Complex with Inhibitor (Compound 29), 6-(2-Fluoropyridin-4- Yl)Pyrido[3,2-D]Pyrimidin-4-Amine

All present enzymatic activity of MAP4K4 in Complex with Inhibitor (Compound 29), 6-(2-Fluoropyridin-4- Yl)Pyrido[3,2-D]Pyrimidin-4-Amine:
2.7.11.1;

Protein crystallography data

The structure of MAP4K4 in Complex with Inhibitor (Compound 29), 6-(2-Fluoropyridin-4- Yl)Pyrido[3,2-D]Pyrimidin-4-Amine, PDB code: 4obp was solved by S.F.Harris, P.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 60.27 / 2.27
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 80.302, 88.688, 91.218, 90.00, 90.00, 90.00
R / Rfree (%) 20.3 / 24.7

Other elements in 4obp:

The structure of MAP4K4 in Complex with Inhibitor (Compound 29), 6-(2-Fluoropyridin-4- Yl)Pyrido[3,2-D]Pyrimidin-4-Amine 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 29), 6-(2-Fluoropyridin-4- Yl)Pyrido[3,2-D]Pyrimidin-4-Amine (pdb code 4obp). 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 29), 6-(2-Fluoropyridin-4- Yl)Pyrido[3,2-D]Pyrimidin-4-Amine, PDB code: 4obp:

Fluorine binding site 1 out of 1 in 4obp

Go back to Fluorine Binding Sites List in 4obp
Fluorine binding site 1 out of 1 in the MAP4K4 in Complex with Inhibitor (Compound 29), 6-(2-Fluoropyridin-4- Yl)Pyrido[3,2-D]Pyrimidin-4-Amine


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 29), 6-(2-Fluoropyridin-4- Yl)Pyrido[3,2-D]Pyrimidin-4-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:41.4
occ:1.00
 F18 A:2QU403 0.0 41.4 1.0
C16 A:2QU403 1.4 38.0 1.0
N15 A:2QU403 2.3 38.9 1.0
C17 A:2QU403 2.4 36.3 1.0
O A:HOH560 2.8 39.2 1.0
O A:HOH559 2.8 40.1 1.0
CE A:MET105 3.3 41.3 1.0
CD A:LYS54 3.5 71.5 1.0
C14 A:2QU403 3.5 36.7 1.0
C12 A:2QU403 3.6 37.1 1.0
OE1 A:GLU69 3.6 65.4 1.0
SD A:MET105 3.7 45.1 1.0
NZ A:LYS54 4.0 89.8 1.0
N A:ASP171 4.0 38.0 1.0
C13 A:2QU403 4.1 37.2 1.0
CA A:ASP171 4.1 38.9 1.0
CE A:LYS54 4.3 83.5 1.0
CB A:LYS54 4.4 46.9 1.0
CG A:LYS54 4.5 59.9 1.0
CD2 A:LEU103 4.7 53.3 1.0
OD1 A:ASP171 4.8 47.1 1.0
CB A:ASP171 4.8 40.5 1.0
CD2 A:LEU73 4.8 57.5 1.0
CD A:GLU69 4.9 86.7 1.0
C3 A:2QU403 4.9 35.5 1.0
N A:PHE172 4.9 47.7 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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