Fluorine in PDB 7uyv: Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25

Enzymatic activity of Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25

All present enzymatic activity of Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25, PDB code: 7uyv was solved by A.V.Toms, S.Leit, J.R.Greenwood, S.Mondal, S.Carriero, M.Dahlgren, G.C.Harriman, J.J.Kennedy-Smith, R.Kapeller, J.P.Lawson, D.L.Romero, M.Shelley, R.T.Wester, W.Westlin, J.J.Mc Elwee, W.Miao, S.D.Edmondson, C.E.Massee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 105.17 / 2.15
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 57.074, 114.166, 106.086, 90, 97.54, 90
R / Rfree (%) 22.1 / 26.3

Other elements in 7uyv:

The structure of Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25 also contains other interesting chemical elements:

Chlorine (Cl) 5 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25 (pdb code 7uyv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25, PDB code: 7uyv:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7uyv

Go back to Fluorine Binding Sites List in 7uyv
Fluorine binding site 1 out of 4 in the Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25


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 JAK3 Kinase Domain in Complex with Compound 25 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:9.3
occ:1.00
 F25 A:OV51201 0.0 9.3 1.0
C24 A:OV51201 1.4 9.7 1.0
C26 A:OV51201 2.4 11.6 1.0
C23 A:OV51201 2.4 6.9 1.0
C15 A:OV51201 2.9 6.8 1.0
N A:GLY829 3.1 34.6 1.0
C14 A:OV51201 3.2 7.8 1.0
CA A:GLY829 3.4 37.5 1.0
CB A:VAL836 3.4 27.2 1.0
C A:LEU828 3.5 32.8 1.0
C27 A:OV51201 3.6 10.7 1.0
CB A:LEU828 3.7 27.2 1.0
C29 A:OV51201 3.7 10.9 1.0
N16 A:OV51201 3.7 4.3 1.0
CG1 A:VAL836 3.8 25.8 1.0
CG2 A:VAL836 3.8 27.1 1.0
O A:LEU828 3.8 34.0 1.0
C28 A:OV51201 4.1 11.8 1.0
CA A:LEU828 4.2 29.6 1.0
C13 A:OV51201 4.3 4.6 1.0
C A:GLY829 4.4 40.2 1.0
O A:HOH1420 4.6 22.9 1.0
O A:GLY829 4.7 38.9 1.0
C17 A:OV51201 4.7 3.9 1.0
CA A:VAL836 4.7 28.3 1.0
O A:VAL836 4.7 27.4 1.0
N10 A:OV51201 4.8 4.8 1.0
C22 A:OV51201 4.9 4.0 1.0
CG A:LEU828 5.0 26.5 1.0

Fluorine binding site 2 out of 4 in 7uyv

Go back to Fluorine Binding Sites List in 7uyv
Fluorine binding site 2 out of 4 in the Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1201

b:9.4
occ:1.00
 F25 B:OV51201 0.0 9.4 1.0
C24 B:OV51201 1.4 10.6 1.0
C23 B:OV51201 2.4 6.5 1.0
C26 B:OV51201 2.4 12.1 1.0
C15 B:OV51201 2.8 6.8 1.0
C14 B:OV51201 3.2 4.5 1.0
CB B:VAL836 3.3 24.3 1.0
N B:GLY829 3.3 31.8 1.0
CG2 B:VAL836 3.6 26.0 1.0
N16 B:OV51201 3.6 3.0 1.0
CA B:GLY829 3.6 34.2 1.0
CB B:LEU828 3.6 25.9 1.0
C27 B:OV51201 3.6 11.9 1.0
C29 B:OV51201 3.7 9.2 1.0
CG1 B:VAL836 3.7 24.2 1.0
C B:LEU828 3.7 30.0 1.0
C28 B:OV51201 4.1 12.0 1.0
O B:LEU828 4.2 30.8 1.0
CA B:LEU828 4.3 27.3 1.0
C13 B:OV51201 4.3 3.8 1.0
C B:GLY829 4.5 36.8 1.0
CA B:VAL836 4.5 27.0 1.0
C17 B:OV51201 4.5 4.2 1.0
O B:VAL836 4.6 26.9 1.0
O B:GLY829 4.6 33.9 1.0
C22 B:OV51201 4.9 2.0 1.0
CD1 B:LEU828 4.9 17.6 1.0
N10 B:OV51201 4.9 7.8 1.0
CG B:LEU828 4.9 23.6 1.0
N B:VAL836 4.9 29.5 1.0
C B:VAL836 4.9 26.7 1.0

Fluorine binding site 3 out of 4 in 7uyv

Go back to Fluorine Binding Sites List in 7uyv
Fluorine binding site 3 out of 4 in the Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1201

b:40.0
occ:1.00
 F25 C:OV51201 0.0 40.0 1.0
C24 C:OV51201 1.3 38.2 1.0
C23 C:OV51201 2.4 34.7 1.0
C26 C:OV51201 2.4 37.8 1.0
C15 C:OV51201 2.8 33.3 1.0
N C:GLY829 3.1 41.0 1.0
CA C:GLY829 3.1 42.8 1.0
CB C:VAL836 3.2 32.8 1.0
C14 C:OV51201 3.3 31.7 1.0
CG2 C:VAL836 3.5 33.3 1.0
C C:LEU828 3.6 40.1 1.0
N16 C:OV51201 3.6 30.2 1.0
C29 C:OV51201 3.6 37.2 1.0
C27 C:OV51201 3.6 35.9 1.0
C C:GLY829 3.7 43.9 1.0
CG1 C:VAL836 3.8 31.7 1.0
O C:HOH1354 3.9 29.6 1.0
O C:LEU828 4.0 41.9 1.0
O C:GLY829 4.0 42.2 1.0
CB C:LEU828 4.1 35.9 1.0
C28 C:OV51201 4.1 36.2 1.0
C13 C:OV51201 4.4 30.2 1.0
CA C:VAL836 4.4 34.5 1.0
CA C:LEU828 4.5 37.8 1.0
N C:LYS830 4.5 46.5 1.0
O C:VAL836 4.5 35.9 1.0
C17 C:OV51201 4.6 30.8 1.0
N C:VAL836 4.6 36.3 1.0
N10 C:OV51201 4.8 30.1 1.0
C C:VAL836 4.8 35.2 1.0
C22 C:OV51201 4.9 30.5 1.0

Fluorine binding site 4 out of 4 in 7uyv

Go back to Fluorine Binding Sites List in 7uyv
Fluorine binding site 4 out of 4 in the Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1201

b:37.6
occ:1.00
 F25 D:OV51201 0.0 37.6 1.0
C24 D:OV51201 1.4 36.6 1.0
C23 D:OV51201 2.4 34.0 1.0
C26 D:OV51201 2.4 37.8 1.0
C15 D:OV51201 2.8 34.1 1.0
N D:GLY829 3.1 47.0 1.0
CA D:GLY829 3.2 49.0 1.0
C14 D:OV51201 3.2 32.2 1.0
CB D:VAL836 3.3 37.9 1.0
CG2 D:VAL836 3.4 38.6 1.0
C D:LEU828 3.6 45.4 1.0
N16 D:OV51201 3.6 31.1 1.0
C27 D:OV51201 3.6 37.0 1.0
C29 D:OV51201 3.7 36.4 1.0
CB D:LEU828 3.9 41.1 1.0
C D:GLY829 3.9 50.7 1.0
O D:LEU828 3.9 46.6 1.0
O D:GLY829 4.1 49.0 1.0
CG1 D:VAL836 4.1 36.1 1.0
C28 D:OV51201 4.1 36.4 1.0
C13 D:OV51201 4.3 30.9 1.0
CA D:LEU828 4.4 43.1 1.0
CA D:VAL836 4.5 39.4 1.0
O D:VAL836 4.6 41.0 1.0
C17 D:OV51201 4.6 31.5 1.0
N D:VAL836 4.8 42.0 1.0
N10 D:OV51201 4.8 27.4 1.0
N D:LYS830 4.9 54.4 1.0
C22 D:OV51201 4.9 30.3 1.0
C D:VAL836 5.0 39.2 1.0

Reference:

S.Leit, J.R.Greenwood, S.Mondal, S.Carriero, M.Dahlgren, G.C.Harriman, J.J.Kennedy-Smith, R.Kapeller, J.P.Lawson, D.L.Romero, A.V.Toms, M.Shelley, R.T.Wester, W.Westlin, J.J.Mcelwee, W.Miao, S.D.Edmondson, C.E.Masse. Potent and Selective TYK2-JH1 Inhibitors Highly Efficacious in Rodent Model of Psoriasis. Bioorg.Med.Chem.Lett. V. 73 28891 2022.
ISSN: ESSN 1464-3405
PubMed: 35842205
DOI: 10.1016/J.BMCL.2022.128891
Page generated: Fri Aug 2 14:20:45 2024

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