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

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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: Sun Dec 13 13:34:16 2020

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