Atomistry » Fluorine » PDB 7r9n-7rmj » 7rj8
Atomistry »
  Fluorine »
    PDB 7r9n-7rmj »
      7rj8 »

Fluorine in PDB 7rj8: Crystal Structure of AP2 Associated Kinase 1 Isoform 1 Complexed with Ligand (2R)-2-Amino-N-[3-(Difluorom Ethoxy)-4-(1,3-Oxazol-5-Yl) Phenyl]-4-Methylpentanamide

Enzymatic activity of Crystal Structure of AP2 Associated Kinase 1 Isoform 1 Complexed with Ligand (2R)-2-Amino-N-[3-(Difluorom Ethoxy)-4-(1,3-Oxazol-5-Yl) Phenyl]-4-Methylpentanamide

All present enzymatic activity of Crystal Structure of AP2 Associated Kinase 1 Isoform 1 Complexed with Ligand (2R)-2-Amino-N-[3-(Difluorom Ethoxy)-4-(1,3-Oxazol-5-Yl) Phenyl]-4-Methylpentanamide:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of AP2 Associated Kinase 1 Isoform 1 Complexed with Ligand (2R)-2-Amino-N-[3-(Difluorom Ethoxy)-4-(1,3-Oxazol-5-Yl) Phenyl]-4-Methylpentanamide, PDB code: 7rj8 was solved by M.Pokross, J.Muckelbauer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.28 / 2.59
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 74.57, 74.57, 316.76, 90, 90, 90
R / Rfree (%) 18.5 / 22.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of AP2 Associated Kinase 1 Isoform 1 Complexed with Ligand (2R)-2-Amino-N-[3-(Difluorom Ethoxy)-4-(1,3-Oxazol-5-Yl) Phenyl]-4-Methylpentanamide (pdb code 7rj8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of AP2 Associated Kinase 1 Isoform 1 Complexed with Ligand (2R)-2-Amino-N-[3-(Difluorom Ethoxy)-4-(1,3-Oxazol-5-Yl) Phenyl]-4-Methylpentanamide, PDB code: 7rj8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7rj8

Go back to Fluorine Binding Sites List in 7rj8
Fluorine binding site 1 out of 2 in the Crystal Structure of AP2 Associated Kinase 1 Isoform 1 Complexed with Ligand (2R)-2-Amino-N-[3-(Difluorom Ethoxy)-4-(1,3-Oxazol-5-Yl) Phenyl]-4-Methylpentanamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of AP2 Associated Kinase 1 Isoform 1 Complexed with Ligand (2R)-2-Amino-N-[3-(Difluorom Ethoxy)-4-(1,3-Oxazol-5-Yl) Phenyl]-4-Methylpentanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:53.7
occ:1.00
F1 A:5QI401 0.0 53.7 1.0
C8 A:5QI401 1.3 51.4 1.0
H5 A:5QI401 2.0 51.2 0.0
O1 A:5QI401 2.1 50.2 1.0
F2 A:5QI401 2.1 53.3 1.0
H7 A:5QI401 3.1 45.1 0.0
C6 A:5QI401 3.4 44.5 1.0
CD2 A:LEU183 3.6 55.0 1.0
C10 A:5QI401 3.9 45.1 1.0
H3 A:5QI401 4.0 42.7 0.0
N A:GLN133 4.0 59.9 1.0
C5 A:5QI401 4.2 42.7 1.0
CB A:GLN133 4.2 61.4 1.0
C1 A:5QI401 4.3 42.2 1.0
C7 A:5QI401 4.4 42.5 1.0
CA A:GLN133 4.5 59.8 1.0
C A:GLY132 4.5 63.3 1.0
CD A:GLN133 4.5 101.4 1.0
CB A:LEU52 4.6 56.9 1.0
OE1 A:GLN133 4.6 101.2 1.0
CD1 A:LEU52 4.6 60.6 1.0
CA A:GLY132 4.6 58.2 1.0
CG A:GLN133 4.6 77.6 1.0
CG A:LEU183 4.9 53.0 1.0
NE2 A:GLN133 4.9 88.4 1.0
CG A:LEU52 5.0 60.8 1.0
N2 A:5QI401 5.0 48.7 1.0
CD2 A:LEU52 5.0 63.5 1.0

Fluorine binding site 2 out of 2 in 7rj8

Go back to Fluorine Binding Sites List in 7rj8
Fluorine binding site 2 out of 2 in the Crystal Structure of AP2 Associated Kinase 1 Isoform 1 Complexed with Ligand (2R)-2-Amino-N-[3-(Difluorom Ethoxy)-4-(1,3-Oxazol-5-Yl) Phenyl]-4-Methylpentanamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of AP2 Associated Kinase 1 Isoform 1 Complexed with Ligand (2R)-2-Amino-N-[3-(Difluorom Ethoxy)-4-(1,3-Oxazol-5-Yl) Phenyl]-4-Methylpentanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:53.3
occ:1.00
F2 A:5QI401 0.0 53.3 1.0
C8 A:5QI401 1.3 51.4 1.0
H5 A:5QI401 2.0 51.2 0.0
O1 A:5QI401 2.1 50.2 1.0
F1 A:5QI401 2.1 53.7 1.0
H3 A:5QI401 2.7 42.7 0.0
C6 A:5QI401 3.0 44.5 1.0
C5 A:5QI401 3.2 42.7 1.0
CB A:LEU52 3.3 56.9 1.0
O A:LEU52 3.7 63.0 1.0
C A:LEU52 3.8 62.4 1.0
H7 A:5QI401 4.1 45.1 0.0
CA A:LEU52 4.1 57.2 1.0
OE1 A:GLN133 4.2 101.2 1.0
CB A:ALA53 4.2 57.5 1.0
N A:ALA53 4.3 58.2 1.0
C1 A:5QI401 4.3 42.2 1.0
CG A:LEU52 4.3 60.8 1.0
CD A:GLN133 4.3 101.4 1.0
CD1 A:LEU52 4.4 60.6 1.0
NE2 A:GLN133 4.4 88.4 1.0
O3 A:5QI401 4.5 50.8 1.0
C4 A:5QI401 4.6 45.6 1.0
CA A:ALA53 4.8 57.3 1.0
CD2 A:LEU52 4.8 63.5 1.0
C10 A:5QI401 4.8 45.1 1.0
C7 A:5QI401 4.9 42.5 1.0
CD2 A:LEU183 4.9 55.0 1.0

Reference:

R.A.Hartz, V.T.Ahuja, S.J.Nara, C.M.V.Kumar, R.K.V.L.P.Manepalli, S.K.Sarvasiddhi, S.Honkhambe, V.Patankar, B.Dasgupta, R.Rajamani, J.K.Muckelbauer, D.M.Camac, K.Ghosh, M.Pokross, S.E.Kiefer, J.M.Brown, L.Hunihan, M.Gulianello, M.Lewis, J.S.Lippy, N.Surti, B.D.Hamman, J.Allen, W.A.Kostich, J.J.Bronson, J.E.Macor, C.D.Dzierba. Bicyclic Heterocyclic Replacement of An Aryl Amide Leading to Potent and Kinase-Selective Adaptor Protein 2-Associated Kinase 1 Inhibitors. J.Med.Chem. V. 65 4121 2022.
ISSN: ISSN 0022-2623
PubMed: 35171586
DOI: 10.1021/ACS.JMEDCHEM.1C01966
Page generated: Tue Jul 15 23:33:57 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy