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Fluorine in PDB 4otr: Crystal Structure of Btk Kinase Domain Complexed with 6-Cyclopropyl-2- [3-[5-[[5-(4-Ethylpiperazin-1-Yl)-2-Pyridyl]Amino]-1-Methyl-6-Oxo-3- Pyridyl]-2-(Hydroxymethyl)Phenyl]-8-Fluoro-Isoquinolin-1-One

Enzymatic activity of Crystal Structure of Btk Kinase Domain Complexed with 6-Cyclopropyl-2- [3-[5-[[5-(4-Ethylpiperazin-1-Yl)-2-Pyridyl]Amino]-1-Methyl-6-Oxo-3- Pyridyl]-2-(Hydroxymethyl)Phenyl]-8-Fluoro-Isoquinolin-1-One

All present enzymatic activity of Crystal Structure of Btk Kinase Domain Complexed with 6-Cyclopropyl-2- [3-[5-[[5-(4-Ethylpiperazin-1-Yl)-2-Pyridyl]Amino]-1-Methyl-6-Oxo-3- Pyridyl]-2-(Hydroxymethyl)Phenyl]-8-Fluoro-Isoquinolin-1-One:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of Btk Kinase Domain Complexed with 6-Cyclopropyl-2- [3-[5-[[5-(4-Ethylpiperazin-1-Yl)-2-Pyridyl]Amino]-1-Methyl-6-Oxo-3- Pyridyl]-2-(Hydroxymethyl)Phenyl]-8-Fluoro-Isoquinolin-1-One, PDB code: 4otr 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) 42.72 / 1.95
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 71.537, 106.458, 38.265, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 22.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Btk Kinase Domain Complexed with 6-Cyclopropyl-2- [3-[5-[[5-(4-Ethylpiperazin-1-Yl)-2-Pyridyl]Amino]-1-Methyl-6-Oxo-3- Pyridyl]-2-(Hydroxymethyl)Phenyl]-8-Fluoro-Isoquinolin-1-One (pdb code 4otr). 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 6-Cyclopropyl-2- [3-[5-[[5-(4-Ethylpiperazin-1-Yl)-2-Pyridyl]Amino]-1-Methyl-6-Oxo-3- Pyridyl]-2-(Hydroxymethyl)Phenyl]-8-Fluoro-Isoquinolin-1-One, PDB code: 4otr:

Fluorine binding site 1 out of 1 in 4otr

Go back to Fluorine Binding Sites List in 4otr
Fluorine binding site 1 out of 1 in the Crystal Structure of Btk Kinase Domain Complexed with 6-Cyclopropyl-2- [3-[5-[[5-(4-Ethylpiperazin-1-Yl)-2-Pyridyl]Amino]-1-Methyl-6-Oxo-3- Pyridyl]-2-(Hydroxymethyl)Phenyl]-8-Fluoro-Isoquinolin-1-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 6-Cyclopropyl-2- [3-[5-[[5-(4-Ethylpiperazin-1-Yl)-2-Pyridyl]Amino]-1-Methyl-6-Oxo-3- Pyridyl]-2-(Hydroxymethyl)Phenyl]-8-Fluoro-Isoquinolin-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:22.1
occ:1.00
 F31 A:2V3701 0.0 22.1 1.0
C23 A:2V3701 1.3 21.4 1.0
C18 A:2V3701 2.3 21.6 1.0
C22 A:2V3701 2.4 20.7 1.0
O24 A:2V3701 2.6 19.6 1.0
C17 A:2V3701 2.8 22.4 1.0
NZ A:LYS430 3.2 17.4 1.0
CE A:LYS430 3.3 19.9 1.0
O A:HOH807 3.4 20.6 1.0
CD1 A:PHE413 3.4 26.9 1.0
CD A:LYS430 3.6 19.8 1.0
OD2 A:ASP539 3.6 24.6 1.0
C19 A:2V3701 3.6 22.7 1.0
C21 A:2V3701 3.7 20.3 1.0
CG A:ASP539 3.8 22.6 1.0
OD1 A:ASP539 3.9 23.6 1.0
CE1 A:PHE413 4.0 27.9 1.0
C20 A:2V3701 4.1 21.3 1.0
N14 A:2V3701 4.2 22.7 1.0
CG A:PHE413 4.4 27.8 1.0
CD1 A:LEU542 4.4 19.4 1.0
CB A:ASP539 4.6 21.5 1.0
CB A:PHE413 4.6 27.3 1.0
N A:PHE413 4.6 29.4 1.0
O26 A:2V3701 4.7 21.8 1.0
N A:GLN412 4.7 28.6 1.0
CG A:LYS430 4.8 19.6 1.0
C16 A:2V3701 4.8 22.3 1.0
C30 A:2V3701 5.0 19.5 1.0

Reference:

Y.Lou, X.Han, A.Kuglstatter, R.K.Kondru, Z.K.Sweeney, M.Soth, J.Mcintosh, R.Litman, J.Suh, B.Kocer, D.Davis, J.Park, S.Frauchiger, N.Dewdney, H.Zecic, J.P.Taygerly, K.Sarma, J.Hong, R.J.Hill, T.Gabriel, D.M.Goldstein, T.D.Owens. Structure-Based Drug Design of RN486, A Potent and Selective Bruton'S Tyrosine Kinase (Btk) Inhibitor, For the Treatment of Rheumatoid Arthritis. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 24712864
DOI: 10.1021/JM500305P
Page generated: Mon Jul 14 23:58:14 2025

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