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Fluorine in PDB 6hrt: Crystal Structure of Btk Kinase Domain Complexed with 12-(6-Tert- Butyl-8-Fluoro-1-Oxo-Phthalazin-2-Yl)-9-Hydroxy-6-Methyl-4-[[5- (Morpholine-4-Carbonyl)-2-Pyridyl]Amino]-6-Azatricyclo[9.4.0.02, 7]Pentadeca-1(15),2(7),3,11,13-Pentaen-5-One

Enzymatic activity of Crystal Structure of Btk Kinase Domain Complexed with 12-(6-Tert- Butyl-8-Fluoro-1-Oxo-Phthalazin-2-Yl)-9-Hydroxy-6-Methyl-4-[[5- (Morpholine-4-Carbonyl)-2-Pyridyl]Amino]-6-Azatricyclo[9.4.0.02, 7]Pentadeca-1(15),2(7),3,11,13-Pentaen-5-One

All present enzymatic activity of Crystal Structure of Btk Kinase Domain Complexed with 12-(6-Tert- Butyl-8-Fluoro-1-Oxo-Phthalazin-2-Yl)-9-Hydroxy-6-Methyl-4-[[5- (Morpholine-4-Carbonyl)-2-Pyridyl]Amino]-6-Azatricyclo[9.4.0.02, 7]Pentadeca-1(15),2(7),3,11,13-Pentaen-5-One:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of Btk Kinase Domain Complexed with 12-(6-Tert- Butyl-8-Fluoro-1-Oxo-Phthalazin-2-Yl)-9-Hydroxy-6-Methyl-4-[[5- (Morpholine-4-Carbonyl)-2-Pyridyl]Amino]-6-Azatricyclo[9.4.0.02, 7]Pentadeca-1(15),2(7),3,11,13-Pentaen-5-One, PDB code: 6hrt was solved by A.Kuglstatter, C.Janson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.90 / 1.36
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 71.778, 107.001, 38.359, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 20.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Btk Kinase Domain Complexed with 12-(6-Tert- Butyl-8-Fluoro-1-Oxo-Phthalazin-2-Yl)-9-Hydroxy-6-Methyl-4-[[5- (Morpholine-4-Carbonyl)-2-Pyridyl]Amino]-6-Azatricyclo[9.4.0.02, 7]Pentadeca-1(15),2(7),3,11,13-Pentaen-5-One (pdb code 6hrt). 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 12-(6-Tert- Butyl-8-Fluoro-1-Oxo-Phthalazin-2-Yl)-9-Hydroxy-6-Methyl-4-[[5- (Morpholine-4-Carbonyl)-2-Pyridyl]Amino]-6-Azatricyclo[9.4.0.02, 7]Pentadeca-1(15),2(7),3,11,13-Pentaen-5-One, PDB code: 6hrt:

Fluorine binding site 1 out of 1 in 6hrt

Go back to Fluorine Binding Sites List in 6hrt
Fluorine binding site 1 out of 1 in the Crystal Structure of Btk Kinase Domain Complexed with 12-(6-Tert- Butyl-8-Fluoro-1-Oxo-Phthalazin-2-Yl)-9-Hydroxy-6-Methyl-4-[[5- (Morpholine-4-Carbonyl)-2-Pyridyl]Amino]-6-Azatricyclo[9.4.0.02, 7]Pentadeca-1(15),2(7),3,11,13-Pentaen-5-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 12-(6-Tert- Butyl-8-Fluoro-1-Oxo-Phthalazin-2-Yl)-9-Hydroxy-6-Methyl-4-[[5- (Morpholine-4-Carbonyl)-2-Pyridyl]Amino]-6-Azatricyclo[9.4.0.02, 7]Pentadeca-1(15),2(7),3,11,13-Pentaen-5-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:16.7
occ:1.00
 F43 A:GMW701 0.0 16.7 1.0
C36 A:GMW701 1.4 13.2 1.0
C37 A:GMW701 2.3 13.8 1.0
C35 A:GMW701 2.3 11.6 1.0
O33 A:GMW701 2.7 11.9 1.0
C30 A:GMW701 2.8 12.9 1.0
O A:HOH935 2.9 22.7 1.0
O A:HOH887 3.0 12.1 1.0
CD1 A:PHE413 3.1 12.5 1.0
NZ A:LYS430 3.2 24.4 1.0
C38 A:GMW701 3.6 11.2 1.0
C34 A:GMW701 3.6 12.1 1.0
N A:PHE413 3.8 13.6 1.0
CE1 A:PHE413 3.9 13.2 1.0
OD2 A:ASP539 3.9 18.9 1.0
CG A:PHE413 3.9 11.6 1.0
CB A:PHE413 4.1 12.0 1.0
C39 A:GMW701 4.1 15.6 1.0
N A:GLN412 4.2 13.4 1.0
N29 A:GMW701 4.2 12.1 1.0
CE A:LYS430 4.3 16.4 1.0
CG A:ASP539 4.5 13.0 1.0
CB A:GLN412 4.5 13.1 1.0
CA A:PHE413 4.6 12.3 1.0
C A:GLN412 4.7 13.8 1.0
CA A:GLN412 4.7 12.7 1.0
O48 A:GMW701 4.8 20.0 1.0
C A:GLY411 4.8 14.3 1.0
C44 A:GMW701 4.8 11.4 1.0
C31 A:GMW701 4.8 14.5 1.0
OD1 A:ASP539 4.9 14.3 1.0
CA A:GLY411 4.9 17.1 1.0
C45 A:GMW701 4.9 18.9 1.0
O A:HOH958 5.0 17.8 1.0

Reference:

F.Lopez-Tapia, Y.Lou, C.Brotherton-Pleiss, A.Kuglstatter, S.S.So, R.Kondru. A Potent Seven-Membered Cyclic Btk (Bruton'S Tyrosine Kinase) Chiral Inhibitor Conceived By Structure-Based Drug Design to Lock Its Bioactive Conformation. Bioorg.Med.Chem.Lett. V. 29 1074 2019.
ISSN: ESSN 1464-3405
PubMed: 30857747
DOI: 10.1016/J.BMCL.2019.03.001
Page generated: Thu Aug 1 21:19:20 2024

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