Atomistry » Fluorine » PDB 5btf-5cgq » 5ceo
Atomistry »
  Fluorine »
    PDB 5btf-5cgq »
      5ceo »

Fluorine in PDB 5ceo: Dlk in Complex with Inhibitor 2-((6-(3,3-Difluoropyrrolidin-1-Yl)-4- (1-(Oxetan-3-Yl)Piperidin-4-Yl)Pyridin-2-Yl)Amino)Isonicotinonitrile

Enzymatic activity of Dlk in Complex with Inhibitor 2-((6-(3,3-Difluoropyrrolidin-1-Yl)-4- (1-(Oxetan-3-Yl)Piperidin-4-Yl)Pyridin-2-Yl)Amino)Isonicotinonitrile

All present enzymatic activity of Dlk in Complex with Inhibitor 2-((6-(3,3-Difluoropyrrolidin-1-Yl)-4- (1-(Oxetan-3-Yl)Piperidin-4-Yl)Pyridin-2-Yl)Amino)Isonicotinonitrile:
2.7.11.25;

Protein crystallography data

The structure of Dlk in Complex with Inhibitor 2-((6-(3,3-Difluoropyrrolidin-1-Yl)-4- (1-(Oxetan-3-Yl)Piperidin-4-Yl)Pyridin-2-Yl)Amino)Isonicotinonitrile, PDB code: 5ceo was solved by S.F.Harris, J.Yin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.64 / 2.28
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 57.820, 39.040, 62.790, 90.00, 107.37, 90.00
R / Rfree (%) 18.7 / 24.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Dlk in Complex with Inhibitor 2-((6-(3,3-Difluoropyrrolidin-1-Yl)-4- (1-(Oxetan-3-Yl)Piperidin-4-Yl)Pyridin-2-Yl)Amino)Isonicotinonitrile (pdb code 5ceo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Dlk in Complex with Inhibitor 2-((6-(3,3-Difluoropyrrolidin-1-Yl)-4- (1-(Oxetan-3-Yl)Piperidin-4-Yl)Pyridin-2-Yl)Amino)Isonicotinonitrile, PDB code: 5ceo:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5ceo

Go back to Fluorine Binding Sites List in 5ceo
Fluorine binding site 1 out of 2 in the Dlk in Complex with Inhibitor 2-((6-(3,3-Difluoropyrrolidin-1-Yl)-4- (1-(Oxetan-3-Yl)Piperidin-4-Yl)Pyridin-2-Yl)Amino)Isonicotinonitrile


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Dlk in Complex with Inhibitor 2-((6-(3,3-Difluoropyrrolidin-1-Yl)-4- (1-(Oxetan-3-Yl)Piperidin-4-Yl)Pyridin-2-Yl)Amino)Isonicotinonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:44.2
occ:1.00
F21 A:50D501 0.0 44.2 1.0
C19 A:50D501 1.4 43.4 1.0
F22 A:50D501 2.2 48.1 1.0
C18 A:50D501 2.4 39.4 1.0
C20 A:50D501 2.4 39.2 1.0
C17 A:50D501 3.0 39.1 1.0
O A:GLY132 3.1 43.8 1.0
N16 A:50D501 3.1 40.0 1.0
C A:GLY132 3.2 46.3 1.0
CG2 A:VAL139 3.4 36.8 1.0
CB A:VAL139 3.5 37.2 1.0
N A:SER133 3.5 47.2 1.0
N A:GLY134 3.6 55.7 1.0
CA A:SER133 3.8 49.3 1.0
CA A:GLY132 3.9 42.3 1.0
C A:SER133 3.9 56.9 1.0
O A:GLY137 3.9 53.7 1.0
C14 A:50D501 4.3 40.2 1.0
N A:VAL139 4.3 37.3 1.0
N A:GLY132 4.4 42.7 1.0
CA A:GLY134 4.4 57.8 1.0
CA A:VAL139 4.4 35.4 1.0
CG1 A:VAL139 4.6 36.1 1.0
O A:SER133 4.7 56.6 1.0
N15 A:50D501 4.8 37.5 1.0
C A:VAL131 4.9 46.7 1.0

Fluorine binding site 2 out of 2 in 5ceo

Go back to Fluorine Binding Sites List in 5ceo
Fluorine binding site 2 out of 2 in the Dlk in Complex with Inhibitor 2-((6-(3,3-Difluoropyrrolidin-1-Yl)-4- (1-(Oxetan-3-Yl)Piperidin-4-Yl)Pyridin-2-Yl)Amino)Isonicotinonitrile


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Dlk in Complex with Inhibitor 2-((6-(3,3-Difluoropyrrolidin-1-Yl)-4- (1-(Oxetan-3-Yl)Piperidin-4-Yl)Pyridin-2-Yl)Amino)Isonicotinonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:48.1
occ:1.00
F22 A:50D501 0.0 48.1 1.0
C19 A:50D501 1.4 43.4 1.0
F21 A:50D501 2.2 44.2 1.0
C20 A:50D501 2.4 39.2 1.0
C18 A:50D501 2.5 39.4 1.0
N A:GLY134 3.5 55.7 1.0
N16 A:50D501 3.6 40.0 1.0
NE2 A:GLN197 3.6 44.5 1.0
CA A:GLY134 3.6 57.8 1.0
C17 A:50D501 3.6 39.1 1.0
O A:HOH603 3.7 37.6 1.0
N A:ALA135 4.0 66.3 1.0
C A:GLY134 4.1 67.7 1.0
CG2 A:VAL139 4.1 36.8 1.0
CD A:GLN197 4.2 50.6 1.0
C A:SER133 4.4 56.9 1.0
O A:GLY137 4.5 53.7 1.0
C A:ALA135 4.7 73.1 1.0
N A:GLN136 4.7 67.8 1.0
OE1 A:GLN197 4.8 49.1 1.0
CG A:GLN197 4.8 33.6 1.0
CB A:VAL139 4.8 37.2 1.0
C14 A:50D501 4.8 40.2 1.0
O A:GLN136 4.9 66.0 1.0
O A:ALA135 4.9 74.7 1.0
CA A:SER133 4.9 49.3 1.0
O A:GLY134 5.0 69.0 1.0
C A:GLN136 5.0 66.6 1.0

Reference:

S.Patel, S.F.Harris, P.Gibbons, G.Deshmukh, A.Gustafson, T.Kellar, H.Lin, X.Liu, Y.Liu, Y.Liu, C.Ma, K.Scearce-Levie, A.S.Ghosh, Y.G.Shin, H.Solanoy, J.Wang, B.Wang, J.Yin, M.Siu, J.W.Lewcock. Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, and Brain Penetrant N-(1H-Pyrazol-3-Yl)Pyridin-2-Amine Inhibitors of Dual Leucine Zipper Kinase (Dlk, MAP3K12). J.Med.Chem. V. 58 8182 2015.
ISSN: ISSN 0022-2623
PubMed: 26431428
DOI: 10.1021/ACS.JMEDCHEM.5B01072
Page generated: Tue Jul 15 02:51:05 2025

Last articles

Mn in 6K1K
Mn in 6L9H
Mn in 6L7W
Mn in 6L7V
Mn in 6KK8
Mn in 6KTB
Mn in 6KLH
Mn in 6KLE
Mn in 6KLD
Mn in 6KAC
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy