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Fluorine in PDB 3pj2: Crystal Structure of Btk Kinase Domain Complexed with 2-[4-(2- Diethylamino-Ethoxy)-Phenylamino]-6-(4-Fluoro-Phenoxy)-8-Methyl-8H- Pyrido[2,3-D]Pyrimidin-7-One

Enzymatic activity of Crystal Structure of Btk Kinase Domain Complexed with 2-[4-(2- Diethylamino-Ethoxy)-Phenylamino]-6-(4-Fluoro-Phenoxy)-8-Methyl-8H- Pyrido[2,3-D]Pyrimidin-7-One

All present enzymatic activity of Crystal Structure of Btk Kinase Domain Complexed with 2-[4-(2- Diethylamino-Ethoxy)-Phenylamino]-6-(4-Fluoro-Phenoxy)-8-Methyl-8H- Pyrido[2,3-D]Pyrimidin-7-One:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of Btk Kinase Domain Complexed with 2-[4-(2- Diethylamino-Ethoxy)-Phenylamino]-6-(4-Fluoro-Phenoxy)-8-Methyl-8H- Pyrido[2,3-D]Pyrimidin-7-One, PDB code: 3pj2 was solved by A.Kuglstatter, A.Wong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.22 / 1.75
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 71.356, 104.803, 38.002, 90.00, 90.00, 90.00
R / Rfree (%) 22.9 / 26.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Btk Kinase Domain Complexed with 2-[4-(2- Diethylamino-Ethoxy)-Phenylamino]-6-(4-Fluoro-Phenoxy)-8-Methyl-8H- Pyrido[2,3-D]Pyrimidin-7-One (pdb code 3pj2). 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 Crystal Structure of Btk Kinase Domain Complexed with 2-[4-(2- Diethylamino-Ethoxy)-Phenylamino]-6-(4-Fluoro-Phenoxy)-8-Methyl-8H- Pyrido[2,3-D]Pyrimidin-7-One, PDB code: 3pj2:

Fluorine binding site 1 out of 1 in 3pj2

Go back to Fluorine Binding Sites List in 3pj2
Fluorine binding site 1 out of 1 in the Crystal Structure of Btk Kinase Domain Complexed with 2-[4-(2- Diethylamino-Ethoxy)-Phenylamino]-6-(4-Fluoro-Phenoxy)-8-Methyl-8H- Pyrido[2,3-D]Pyrimidin-7-One


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 Btk Kinase Domain Complexed with 2-[4-(2- Diethylamino-Ethoxy)-Phenylamino]-6-(4-Fluoro-Phenoxy)-8-Methyl-8H- Pyrido[2,3-D]Pyrimidin-7-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:42.8
occ:1.00
 F35 A:04K1 0.0 42.8 1.0
C32 A:04K1 1.4 42.5 1.0
C31 A:04K1 2.4 42.9 1.0
C33 A:04K1 2.4 42.9 1.0
N A:ASP539 3.1 35.4 1.0
CE A:MET449 3.5 40.8 1.0
SD A:MET449 3.6 41.7 1.0
C30 A:04K1 3.6 42.5 1.0
C34 A:04K1 3.7 42.4 1.0
CA A:ASP539 3.7 37.1 1.0
O A:HOH3034 3.8 51.5 1.0
CE1 A:PHE540 4.0 41.6 1.0
C A:SER538 4.0 33.2 1.0
C12 A:04K1 4.1 42.0 1.0
OD1 A:ASP539 4.2 40.9 1.0
CZ A:PHE540 4.2 41.2 1.0
CA A:SER538 4.2 31.7 1.0
N A:PHE540 4.3 38.6 1.0
CB A:SER538 4.3 31.8 1.0
CD1 A:PHE540 4.4 40.7 1.0
C A:ASP539 4.5 37.9 1.0
CG A:MET449 4.6 40.9 1.0
CE2 A:PHE540 4.8 41.6 1.0
CB A:ASP539 4.9 37.5 1.0
CG A:PHE540 4.9 40.3 1.0
CG A:ASP539 4.9 39.0 1.0

Reference:

A.Kuglstatter, A.Wong, S.Tsing, S.W.Lee, Y.Lou, A.G.Villasenor, J.M.Bradshaw, D.Shaw, J.W.Barnett, M.F.Browner. Insights Into the Conformational Flexibility of Bruton'S Tyrosine Kinase From Multiple Ligand Complex Structures. Protein Sci. V. 20 428 2011.
ISSN: ISSN 0961-8368
PubMed: 21280133
DOI: 10.1002/PRO.575
Page generated: Wed Jul 31 21:42:24 2024

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