Fluorine in PDB 6x3n: Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor

Enzymatic activity of Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor

All present enzymatic activity of Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor:
2.7.10.2;

Protein crystallography data

The structure of Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor, PDB code: 6x3n was solved by T.O.Fischmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.47 / 1.95
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 72.410, 104.830, 38.100, 90.00, 90.00, 90.00
R / Rfree (%) 21.4 / 24.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor (pdb code 6x3n). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor, PDB code: 6x3n:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6x3n

Go back to Fluorine Binding Sites List in 6x3n
Fluorine binding site 1 out of 3 in the Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:82.9
occ:1.00
F33 A:ULV701 0.0 82.9 1.0
C32 A:ULV701 1.3 82.0 1.0
F34 A:ULV701 2.1 84.6 1.0
F35 A:ULV701 2.1 81.7 1.0
C30 A:ULV701 2.4 77.1 1.0
C31 A:ULV701 2.8 73.6 1.0
CD1 A:ILE432 3.1 75.0 1.0
C29 A:ULV701 3.6 74.8 1.0
CG1 A:ILE432 4.1 74.5 1.0
CG1 A:ILE472 4.1 39.8 1.0
C26 A:ULV701 4.2 69.3 1.0
CD1 A:ILE472 4.4 47.4 1.0
CD2 A:PHE413 4.6 89.4 1.0
C28 A:ULV701 4.7 73.8 1.0
CE2 A:PHE413 4.7 92.9 1.0
CD1 A:LEU542 4.8 93.1 1.0
CE A:MET449 4.8 61.1 1.0
O25 A:ULV701 4.9 50.6 1.0
N27 A:ULV701 5.0 72.4 1.0

Fluorine binding site 2 out of 3 in 6x3n

Go back to Fluorine Binding Sites List in 6x3n
Fluorine binding site 2 out of 3 in the Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:84.6
occ:1.00
F34 A:ULV701 0.0 84.6 1.0
C32 A:ULV701 1.3 82.0 1.0
F33 A:ULV701 2.1 82.9 1.0
F35 A:ULV701 2.1 81.7 1.0
C30 A:ULV701 2.4 77.1 1.0
C29 A:ULV701 2.8 74.8 1.0
CB A:GLU445 3.2 80.9 1.0
C31 A:ULV701 3.6 73.6 1.0
CD1 A:LEU542 3.8 93.1 1.0
CG A:GLU445 3.9 94.7 1.0
C28 A:ULV701 4.1 73.8 1.0
CA A:GLU445 4.5 79.4 1.0
C A:GLU445 4.5 77.4 1.0
CE A:MET449 4.6 61.1 1.0
N A:ALA446 4.7 70.2 1.0
C26 A:ULV701 4.7 69.3 1.0
CE2 A:PHE442 4.7 1.0 1.0
N27 A:ULV701 5.0 72.4 1.0

Fluorine binding site 3 out of 3 in 6x3n

Go back to Fluorine Binding Sites List in 6x3n
Fluorine binding site 3 out of 3 in the Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:81.7
occ:1.00
F35 A:ULV701 0.0 81.7 1.0
C32 A:ULV701 1.3 82.0 1.0
F33 A:ULV701 2.1 82.9 1.0
F34 A:ULV701 2.1 84.6 1.0
C30 A:ULV701 2.4 77.1 1.0
CE A:MET449 3.0 61.1 1.0
C31 A:ULV701 3.2 73.6 1.0
C29 A:ULV701 3.3 74.8 1.0
CD1 A:ILE472 3.7 47.4 1.0
CG1 A:ILE472 3.9 39.8 1.0
SD A:MET449 4.1 63.8 1.0
C26 A:ULV701 4.4 69.3 1.0
C28 A:ULV701 4.5 73.8 1.0
N A:ALA446 4.6 70.2 1.0
CB A:GLU445 4.6 80.9 1.0
CD1 A:ILE432 4.6 75.0 1.0
CG2 A:ILE472 4.6 39.3 1.0
CA A:ALA446 4.7 68.3 1.0
C A:GLU445 4.8 77.4 1.0
CB A:ALA446 4.8 68.9 1.0
CB A:ILE472 4.9 39.3 1.0
N27 A:ULV701 5.0 72.4 1.0

Reference:

J.Liu, D.Guiadeen, A.Krikorian, X.Gao, J.Wang, S.Babu Boga, A.B.Alhassan, W.Yu, O.Selyutin, Y.Yu, R.Anand, J.Xu, J.Kelly, J.L.Duffy, S.Liu, C.Yang, H.Wu, J.Cai, C.Bennett, K.M.Maloney, S.Tyagarajan, Y.D.Gao, T.O.Fischmann, J.Presland, M.Mansueto, Z.Xu, E.Leccese, J.Zhang-Hoover, I.Knemeyer, C.G.Garlisi, P.Stivers, P.E.Brandish, A.Hicks, R.Kim, J.A.Kozlowski. Potent, Non-Covalent Reversible Btk Inhibitors with 8-Amino-Imidazo[1,5-A]Pyrazine Core Featuring 3-Position Bicyclic Ring Substitutes. Bioorg.Med.Chem.Lett. V. 30 27390 2020.
ISSN: ESSN 1464-3405
PubMed: 32738973
DOI: 10.1016/J.BMCL.2020.127390
Page generated: Sun Dec 13 13:33:52 2020

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