Atomistry » Fluorine » PDB 6x3c-6xk0 » 6x3o
Atomistry »
  Fluorine »
    PDB 6x3c-6xk0 »
      6x3o »

Fluorine in PDB 6x3o: Co-Structure of Btk Kinase Domain with L-005191930 Inhibitor

Enzymatic activity of Co-Structure of Btk Kinase Domain with L-005191930 Inhibitor

All present enzymatic activity of Co-Structure of Btk Kinase Domain with L-005191930 Inhibitor:
2.7.10.2;

Protein crystallography data

The structure of Co-Structure of Btk Kinase Domain with L-005191930 Inhibitor, PDB code: 6x3o 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) 34.79 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 38.300, 72.010, 104.390, 90.00, 91.40, 90.00
R / Rfree (%) 17.9 / 21.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Co-Structure of Btk Kinase Domain with L-005191930 Inhibitor (pdb code 6x3o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Co-Structure of Btk Kinase Domain with L-005191930 Inhibitor, PDB code: 6x3o:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6x3o

Go back to Fluorine Binding Sites List in 6x3o
Fluorine binding site 1 out of 6 in the Co-Structure of Btk Kinase Domain with L-005191930 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-005191930 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:51.4
occ:1.00
F35 A:ULY701 0.0 51.4 1.0
C34 A:ULY701 1.3 48.9 1.0
F37 A:ULY701 2.1 48.9 1.0
F36 A:ULY701 2.1 49.5 1.0
C32 A:ULY701 2.4 42.6 1.0
C33 A:ULY701 2.8 39.4 1.0
CZ A:PHE442 3.5 53.8 1.0
C31 A:ULY701 3.6 41.0 1.0
CE1 A:PHE442 3.7 54.3 1.0
CD1 A:ILE472 3.9 33.4 1.0
CG2 A:ILE472 3.9 29.7 1.0
C28 A:ULY701 4.2 37.5 1.0
CG1 A:ILE472 4.2 30.1 1.0
CB A:ALA446 4.2 51.8 1.0
CD2 A:LEU542 4.3 39.5 1.0
O26 A:ULY701 4.4 40.1 1.0
CE2 A:PHE442 4.5 55.5 1.0
CD1 A:LEU542 4.6 37.1 1.0
CD1 A:PHE442 4.7 53.2 1.0
CB A:ILE472 4.7 29.9 1.0
C30 A:ULY701 4.7 39.6 1.0
CA A:ALA446 4.8 51.2 1.0
N29 A:ULY701 5.0 38.2 1.0
CD2 A:LEU460 5.0 37.6 1.0

Fluorine binding site 2 out of 6 in 6x3o

Go back to Fluorine Binding Sites List in 6x3o
Fluorine binding site 2 out of 6 in the Co-Structure of Btk Kinase Domain with L-005191930 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-005191930 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:49.5
occ:1.00
F36 A:ULY701 0.0 49.5 1.0
C34 A:ULY701 1.3 48.9 1.0
F35 A:ULY701 2.1 51.4 1.0
F37 A:ULY701 2.1 48.9 1.0
C32 A:ULY701 2.4 42.6 1.0
C31 A:ULY701 3.2 41.0 1.0
C33 A:ULY701 3.3 39.4 1.0
CD1 A:LEU460 3.3 36.9 1.0
CB A:ALA446 3.7 51.8 1.0
CA A:ALA446 3.8 51.2 1.0
CD2 A:LEU460 3.9 37.6 1.0
CG A:LEU460 4.1 35.9 1.0
O A:ALA446 4.3 56.1 1.0
CE A:MET450 4.3 65.0 1.0
C30 A:ULY701 4.4 39.6 1.0
SD A:MET449 4.4 61.5 1.0
CB A:MET449 4.5 54.6 1.0
C28 A:ULY701 4.5 37.5 1.0
CG2 A:ILE472 4.5 29.7 1.0
C A:ALA446 4.5 56.8 1.0
CB A:LEU460 4.7 29.4 1.0
N A:ALA446 4.9 51.0 1.0
N29 A:ULY701 5.0 38.2 1.0
CG A:MET449 5.0 57.9 1.0

Fluorine binding site 3 out of 6 in 6x3o

Go back to Fluorine Binding Sites List in 6x3o
Fluorine binding site 3 out of 6 in the Co-Structure of Btk Kinase Domain with L-005191930 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-005191930 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:48.9
occ:1.00
F37 A:ULY701 0.0 48.9 1.0
C34 A:ULY701 1.3 48.9 1.0
F35 A:ULY701 2.1 51.4 1.0
F36 A:ULY701 2.1 49.5 1.0
C32 A:ULY701 2.4 42.6 1.0
C31 A:ULY701 2.9 41.0 1.0
CD2 A:LEU542 3.3 39.5 1.0
SD A:MET449 3.5 61.5 1.0
C33 A:ULY701 3.6 39.4 1.0
CA A:ALA446 3.8 51.2 1.0
CB A:ALA446 3.8 51.8 1.0
CE1 A:PHE442 4.1 54.3 1.0
C30 A:ULY701 4.2 39.6 1.0
N A:ALA446 4.3 51.0 1.0
CG A:LEU542 4.5 36.2 1.0
CZ A:PHE442 4.6 53.8 1.0
CD1 A:PHE442 4.6 53.2 1.0
CG A:MET449 4.6 57.9 1.0
CD1 A:LEU542 4.7 37.1 1.0
C28 A:ULY701 4.7 37.5 1.0
CB A:MET449 4.8 54.6 1.0
CE A:MET449 4.8 58.3 1.0
O A:PHE442 4.8 52.2 1.0
CD1 A:LEU460 4.8 36.9 1.0
C A:GLU445 5.0 54.5 1.0
N29 A:ULY701 5.0 38.2 1.0

Fluorine binding site 4 out of 6 in 6x3o

Go back to Fluorine Binding Sites List in 6x3o
Fluorine binding site 4 out of 6 in the Co-Structure of Btk Kinase Domain with L-005191930 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Co-Structure of Btk Kinase Domain with L-005191930 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:41.5
occ:1.00
F35 B:ULY701 0.0 41.5 1.0
C34 B:ULY701 1.3 42.3 1.0
F37 B:ULY701 2.1 45.5 1.0
F36 B:ULY701 2.1 40.0 1.0
C32 B:ULY701 2.4 38.6 1.0
C33 B:ULY701 2.9 35.2 1.0
CZ B:PHE442 3.3 58.9 1.0
C31 B:ULY701 3.5 37.0 1.0
CE1 B:PHE442 3.6 59.4 1.0
CD2 B:LEU542 3.7 39.2 1.0
CD1 B:ILE472 4.2 39.4 1.0
CE2 B:PHE442 4.2 60.7 1.0
C28 B:ULY701 4.2 33.0 1.0
CD1 B:LEU542 4.3 34.6 1.0
CB B:ALA446 4.3 72.7 1.0
CG2 B:ILE472 4.4 30.3 1.0
CD1 B:PHE442 4.6 58.4 1.0
C30 B:ULY701 4.6 33.8 1.0
CG B:LEU542 4.6 34.7 1.0
CG1 B:ILE472 4.7 30.8 1.0
O26 B:ULY701 4.7 29.7 1.0
CA B:ALA446 4.9 72.0 1.0
N29 B:ULY701 5.0 32.4 1.0

Fluorine binding site 5 out of 6 in 6x3o

Go back to Fluorine Binding Sites List in 6x3o
Fluorine binding site 5 out of 6 in the Co-Structure of Btk Kinase Domain with L-005191930 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Co-Structure of Btk Kinase Domain with L-005191930 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:40.0
occ:1.00
F36 B:ULY701 0.0 40.0 1.0
C34 B:ULY701 1.3 42.3 1.0
F37 B:ULY701 2.1 45.5 1.0
F35 B:ULY701 2.1 41.5 1.0
C32 B:ULY701 2.3 38.6 1.0
C33 B:ULY701 3.0 35.2 1.0
CD2 B:LEU460 3.2 40.2 1.0
C31 B:ULY701 3.4 37.0 1.0
CD1 B:LEU460 3.4 37.4 1.0
CG B:LEU460 3.9 36.5 1.0
CG2 B:ILE472 3.9 30.3 1.0
CB B:ALA446 4.2 72.7 1.0
C28 B:ULY701 4.3 33.0 1.0
CA B:ALA446 4.5 72.0 1.0
C30 B:ULY701 4.5 33.8 1.0
CB B:LEU460 4.7 29.0 1.0
O B:ALA446 4.8 77.0 1.0
CD1 B:ILE472 4.9 39.4 1.0
CG1 B:VAL463 4.9 37.1 1.0
CB B:MET449 4.9 68.3 1.0
N29 B:ULY701 4.9 32.4 1.0

Fluorine binding site 6 out of 6 in 6x3o

Go back to Fluorine Binding Sites List in 6x3o
Fluorine binding site 6 out of 6 in the Co-Structure of Btk Kinase Domain with L-005191930 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Co-Structure of Btk Kinase Domain with L-005191930 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:45.5
occ:1.00
F37 B:ULY701 0.0 45.5 1.0
C34 B:ULY701 1.3 42.3 1.0
F36 B:ULY701 2.1 40.0 1.0
F35 B:ULY701 2.1 41.5 1.0
C32 B:ULY701 2.4 38.6 1.0
C31 B:ULY701 2.8 37.0 1.0
SD B:MET449 3.4 76.4 1.0
C33 B:ULY701 3.6 35.2 1.0
CA B:ALA446 3.7 72.0 1.0
CD2 B:LEU542 3.8 39.2 1.0
CB B:MET449 3.9 68.3 1.0
CB B:ALA446 3.9 72.7 1.0
CE B:MET449 3.9 73.0 1.0
CG B:MET449 4.0 71.9 1.0
C30 B:ULY701 4.1 33.8 1.0
CD2 B:LEU460 4.5 40.2 1.0
N B:ALA446 4.5 71.9 1.0
O B:ALA446 4.7 77.0 1.0
C28 B:ULY701 4.8 33.0 1.0
C B:ALA446 4.8 77.0 1.0
CZ B:PHE442 4.9 58.9 1.0
CE1 B:PHE442 5.0 59.4 1.0
N29 B:ULY701 5.0 32.4 1.0
CG B:LEU542 5.0 34.7 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: Fri Aug 2 03:59:27 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy