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Fluorine in PDB 4ewq: Human P38 Alpha Mapk in Complex with A Pyridazine Based Inhibitor

Enzymatic activity of Human P38 Alpha Mapk in Complex with A Pyridazine Based Inhibitor

All present enzymatic activity of Human P38 Alpha Mapk in Complex with A Pyridazine Based Inhibitor:
2.7.11.24;

Protein crystallography data

The structure of Human P38 Alpha Mapk in Complex with A Pyridazine Based Inhibitor, PDB code: 4ewq was solved by V.Grum-Tokars, G.Minasov, S.Roy, J.Schavocky, J.Winsor, D.M.Watterson, W.F.Anderson, Center For Structural Genomics Of Infectious Diseases(Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.76 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.257, 74.276, 76.815, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 22.9

Other elements in 4ewq:

The structure of Human P38 Alpha Mapk in Complex with A Pyridazine Based Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 1 atom
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human P38 Alpha Mapk in Complex with A Pyridazine Based Inhibitor (pdb code 4ewq). 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 Human P38 Alpha Mapk in Complex with A Pyridazine Based Inhibitor, PDB code: 4ewq:

Fluorine binding site 1 out of 1 in 4ewq

Go back to Fluorine Binding Sites List in 4ewq
Fluorine binding site 1 out of 1 in the Human P38 Alpha Mapk in Complex with A Pyridazine Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human P38 Alpha Mapk in Complex with A Pyridazine Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:46.3
occ:1.00
F19 A:GG5401 0.0 46.3 1.0
C16 A:GG5401 1.3 41.3 1.0
C15 A:GG5401 2.4 40.5 1.0
C17 A:GG5401 2.4 40.0 1.0
CD1 A:ILE259 3.2 39.9 1.0
CG A:PRO242 3.6 36.6 1.0
C14 A:GG5401 3.6 43.8 1.0
C18 A:GG5401 3.6 36.8 1.0
CD1 A:LEU232 3.8 36.6 1.0
CD1 A:LEU195 3.8 42.6 1.0
CG1 A:ILE259 4.0 40.4 1.0
CD2 A:LEU236 4.0 34.0 1.0
C13 A:GG5401 4.1 38.4 1.0
CD A:PRO242 4.2 35.1 1.0
CD1 A:LEU236 4.2 32.5 1.0
CG2 A:ILE259 4.3 36.4 1.0
CD2 A:LEU232 4.4 35.8 1.0
CD2 A:LEU291 4.4 37.2 1.0
CG A:LEU236 4.6 35.1 1.0
CG A:LEU232 4.6 36.0 1.0
CB A:ILE259 4.8 36.7 1.0
CG A:LEU291 4.8 36.1 1.0
CB A:PRO242 4.9 35.3 1.0
CD1 A:LEU291 4.9 31.1 1.0
CG A:LEU195 4.9 44.7 1.0

Reference:

S.M.Roy, G.Minasov, O.Arancio, L.W.Chico, L.J.Van Eldik, W.F.Anderson, J.C.Pelletier, D.M.Watterson. A Selective and Brain Penetrant P38 Alpha Mapk Inhibitor Candidate For Neurologic and Neuropsychiatric Disorders That Attenuates Neuroinflammation and Cognitive Dysfunction. J.Med.Chem. V. 62 5298 2019.
ISSN: ISSN 0022-2623
PubMed: 30978288
DOI: 10.1021/ACS.JMEDCHEM.9B00058
Page generated: Sun Dec 13 12:02:10 2020

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