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: Fri Aug 2 12:08:08 2024

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