Atomistry » Fluorine » PDB 5ddf-5dy7 » 5dwr
Atomistry »
  Fluorine »
    PDB 5ddf-5dy7 »
      5dwr »

Fluorine in PDB 5dwr: Identification of N-(4-((1R,3S,5S)-3-Amino-5-Methylcyclohexyl)Pyridin- 3-Yl)-6-(2,6-Difluorophenyl)-5-Fluoropicolinamide (PIM447), A Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (Pim) 1,2 and 3 Kinase Inhibitor in Clinical Trials For Hematological Malignancies

Enzymatic activity of Identification of N-(4-((1R,3S,5S)-3-Amino-5-Methylcyclohexyl)Pyridin- 3-Yl)-6-(2,6-Difluorophenyl)-5-Fluoropicolinamide (PIM447), A Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (Pim) 1,2 and 3 Kinase Inhibitor in Clinical Trials For Hematological Malignancies

All present enzymatic activity of Identification of N-(4-((1R,3S,5S)-3-Amino-5-Methylcyclohexyl)Pyridin- 3-Yl)-6-(2,6-Difluorophenyl)-5-Fluoropicolinamide (PIM447), A Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (Pim) 1,2 and 3 Kinase Inhibitor in Clinical Trials For Hematological Malignancies:
2.7.11.1;

Protein crystallography data

The structure of Identification of N-(4-((1R,3S,5S)-3-Amino-5-Methylcyclohexyl)Pyridin- 3-Yl)-6-(2,6-Difluorophenyl)-5-Fluoropicolinamide (PIM447), A Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (Pim) 1,2 and 3 Kinase Inhibitor in Clinical Trials For Hematological Malignancies, PDB code: 5dwr was solved by C.Bellamacina, D.Bussiere, M.Burger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.44 / 2.00
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 98.233, 98.233, 81.123, 90.00, 90.00, 120.00
R / Rfree (%) 17.3 / 20.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Identification of N-(4-((1R,3S,5S)-3-Amino-5-Methylcyclohexyl)Pyridin- 3-Yl)-6-(2,6-Difluorophenyl)-5-Fluoropicolinamide (PIM447), A Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (Pim) 1,2 and 3 Kinase Inhibitor in Clinical Trials For Hematological Malignancies (pdb code 5dwr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Identification of N-(4-((1R,3S,5S)-3-Amino-5-Methylcyclohexyl)Pyridin- 3-Yl)-6-(2,6-Difluorophenyl)-5-Fluoropicolinamide (PIM447), A Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (Pim) 1,2 and 3 Kinase Inhibitor in Clinical Trials For Hematological Malignancies, PDB code: 5dwr:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5dwr

Go back to Fluorine Binding Sites List in 5dwr
Fluorine binding site 1 out of 3 in the Identification of N-(4-((1R,3S,5S)-3-Amino-5-Methylcyclohexyl)Pyridin- 3-Yl)-6-(2,6-Difluorophenyl)-5-Fluoropicolinamide (PIM447), A Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (Pim) 1,2 and 3 Kinase Inhibitor in Clinical Trials For Hematological Malignancies


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Identification of N-(4-((1R,3S,5S)-3-Amino-5-Methylcyclohexyl)Pyridin- 3-Yl)-6-(2,6-Difluorophenyl)-5-Fluoropicolinamide (PIM447), A Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (Pim) 1,2 and 3 Kinase Inhibitor in Clinical Trials For Hematological Malignancies within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:30.0
occ:1.00
 F2 A:5H7401 0.0 30.0 1.0
C23 A:5H7401 1.4 29.7 1.0
C18 A:5H7401 2.3 27.6 1.0
C22 A:5H7401 2.3 28.6 1.0
H A:5H7401 2.5 23.2 1.0
H22 A:5H7401 2.6 28.5 1.0
H1 A:5H7401 2.6 18.7 1.0
H2 A:5H7401 2.7 20.9 1.0
N3 A:5H7401 2.8 23.8 1.0
C17 A:5H7401 2.8 24.6 1.0
CD2 A:LEU174 3.0 34.7 1.0
CD1 A:ILE185 3.4 24.4 1.0
C1 A:5H7401 3.5 23.6 1.0
C3 A:5H7401 3.6 19.1 1.0
H17 A:5H7401 3.6 23.9 1.0
C19 A:5H7401 3.6 27.1 1.0
C21 A:5H7401 3.6 28.8 1.0
CD1 A:LEU174 3.7 33.0 1.0
C5 A:5H7401 3.7 20.8 1.0
CG A:LEU174 3.8 31.7 1.0
C2 A:5H7401 3.9 22.4 1.0
C13 A:5H7401 3.9 24.1 1.0
H7 A:5H7401 4.0 22.2 1.0
C16 A:5H7401 4.0 25.6 1.0
C6 A:5H7401 4.1 23.3 1.0
C20 A:5H7401 4.1 26.3 1.0
N2 A:5H7401 4.1 23.6 1.0
C4 A:5H7401 4.2 18.7 1.0
H12 A:5H7401 4.3 22.2 1.0
H21 A:5H7401 4.5 29.7 1.0
H11 A:5H7401 4.5 20.5 1.0
C12 A:5H7401 4.5 25.1 1.0
C A:5H7401 4.6 28.5 1.0
F A:5H7401 4.6 27.1 1.0
N A:5H7401 4.7 18.7 1.0
F1 A:5H7401 4.7 27.1 1.0
CB A:ASP128 4.7 20.8 1.0
H3 A:5H7401 4.8 28.6 1.0
H5 A:5H7401 4.8 28.2 1.0
C7 A:5H7401 4.8 19.3 1.0
H9 A:5H7401 4.8 19.7 1.0
C14 A:5H7401 4.9 24.5 1.0
C15 A:5H7401 4.9 25.4 1.0
CG1 A:ILE185 4.9 20.6 1.0
H6 A:5H7401 4.9 21.9 1.0
C11 A:5H7401 5.0 20.6 1.0

Fluorine binding site 2 out of 3 in 5dwr

Go back to Fluorine Binding Sites List in 5dwr
Fluorine binding site 2 out of 3 in the Identification of N-(4-((1R,3S,5S)-3-Amino-5-Methylcyclohexyl)Pyridin- 3-Yl)-6-(2,6-Difluorophenyl)-5-Fluoropicolinamide (PIM447), A Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (Pim) 1,2 and 3 Kinase Inhibitor in Clinical Trials For Hematological Malignancies


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Identification of N-(4-((1R,3S,5S)-3-Amino-5-Methylcyclohexyl)Pyridin- 3-Yl)-6-(2,6-Difluorophenyl)-5-Fluoropicolinamide (PIM447), A Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (Pim) 1,2 and 3 Kinase Inhibitor in Clinical Trials For Hematological Malignancies within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:27.1
occ:1.00
 F1 A:5H7401 0.0 27.1 1.0
C19 A:5H7401 1.4 27.1 1.0
C20 A:5H7401 2.3 26.3 1.0
C18 A:5H7401 2.3 27.6 1.0
H20 A:5H7401 2.6 26.5 1.0
F A:5H7401 2.7 27.1 1.0
C17 A:5H7401 2.8 24.6 1.0
C16 A:5H7401 3.0 25.6 1.0
CD1 A:LEU44 3.3 30.3 1.0
CD A:ARG122 3.3 31.1 1.0
C23 A:5H7401 3.6 29.7 1.0
C21 A:5H7401 3.6 28.8 1.0
CG A:ARG122 3.6 27.6 1.0
O A:HOH729 3.9 36.1 1.0
N3 A:5H7401 3.9 23.8 1.0
C22 A:5H7401 4.1 28.6 1.0
CG1 A:VAL126 4.1 30.0 1.0
C15 A:5H7401 4.1 25.4 1.0
CB A:ARG122 4.5 24.6 1.0
H21 A:5H7401 4.5 29.7 1.0
CB A:ALA65 4.5 22.1 1.0
CG A:LEU44 4.6 29.9 1.0
O A:HOH627 4.6 31.2 1.0
F2 A:5H7401 4.7 30.0 1.0
H19 A:5H7401 4.7 25.0 1.0
CD2 A:LEU44 4.7 33.4 1.0
NE A:ARG122 4.7 29.8 1.0
C13 A:5H7401 4.8 24.1 1.0
C14 A:5H7401 4.9 24.5 1.0

Fluorine binding site 3 out of 3 in 5dwr

Go back to Fluorine Binding Sites List in 5dwr
Fluorine binding site 3 out of 3 in the Identification of N-(4-((1R,3S,5S)-3-Amino-5-Methylcyclohexyl)Pyridin- 3-Yl)-6-(2,6-Difluorophenyl)-5-Fluoropicolinamide (PIM447), A Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (Pim) 1,2 and 3 Kinase Inhibitor in Clinical Trials For Hematological Malignancies


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Identification of N-(4-((1R,3S,5S)-3-Amino-5-Methylcyclohexyl)Pyridin- 3-Yl)-6-(2,6-Difluorophenyl)-5-Fluoropicolinamide (PIM447), A Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (Pim) 1,2 and 3 Kinase Inhibitor in Clinical Trials For Hematological Malignancies within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:27.1
occ:1.00
 F A:5H7401 0.0 27.1 1.0
C16 A:5H7401 1.4 25.6 1.0
C15 A:5H7401 2.4 25.4 1.0
C17 A:5H7401 2.4 24.6 1.0
H19 A:5H7401 2.6 25.0 1.0
F1 A:5H7401 2.7 27.1 1.0
C18 A:5H7401 2.9 27.6 1.0
C19 A:5H7401 3.0 27.1 1.0
CD1 A:LEU174 3.4 33.0 1.0
CD A:PRO123 3.5 33.8 1.0
CG A:ARG122 3.6 27.6 1.0
C14 A:5H7401 3.6 24.5 1.0
N3 A:5H7401 3.6 23.8 1.0
CA A:ARG122 3.8 25.8 1.0
CB A:ARG122 3.9 24.6 1.0
CG1 A:VAL126 4.0 30.0 1.0
C23 A:5H7401 4.0 29.7 1.0
C13 A:5H7401 4.1 24.1 1.0
C20 A:5H7401 4.2 26.3 1.0
O A:GLU121 4.2 28.6 1.0
N A:PRO123 4.2 31.3 1.0
CG2 A:VAL126 4.3 30.4 1.0
CD A:ARG122 4.4 31.1 1.0
C A:ARG122 4.4 31.8 1.0
H18 A:5H7401 4.5 23.5 1.0
CB A:VAL126 4.6 29.9 1.0
O A:PRO123 4.6 33.5 1.0
F2 A:5H7401 4.6 30.0 1.0
H20 A:5H7401 4.7 26.5 1.0
CB A:ALA65 4.7 22.1 1.0
CG A:LEU174 4.8 31.7 1.0
CG A:PRO123 4.8 37.9 1.0
CD1 A:ILE104 4.9 41.6 1.0
N A:ARG122 4.9 25.9 1.0
C22 A:5H7401 5.0 28.6 1.0

Reference:

M.T.Burger, G.Nishiguchi, W.Han, J.Lan, R.Simmons, G.Atallah, Y.Ding, V.Tamez, Y.Zhang, M.Mathur, K.Muller, C.Bellamacina, M.K.Lindvall, R.Zang, K.Huh, P.Feucht, T.Zavorotinskaya, Y.Dai, S.Basham, J.Chan, E.Ginn, A.Aycinena, J.Holash, J.Castillo, J.L.Langowski, Y.Wang, M.Y.Chen, A.Lambert, C.Fritsch, A.Kauffmann, E.Pfister, K.G.Vanasse, P.D.Garcia. Identification of N-(4-((1R,3S,5S)-3-Amino-5-Methylcyclohexyl)Pyridin-3-Yl) -6-(2,6-Difluorophenyl)-5-Fluoropicolinamide (PIM447), A Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (Pim) 1, 2, and 3 Kinase Inhibitor in Clinical Trials For Hematological Malignancies. J.Med.Chem. V. 58 8373 2015.
ISSN: ISSN 0022-2623
PubMed: 26505898
DOI: 10.1021/ACS.JMEDCHEM.5B01275
Page generated: Thu Aug 1 08:54:31 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy