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Fluorine in PDB 6nzq: Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with COMPOUND_29 Aka 6-[(5-Fluoro-4-Meth Ylpyridin-2-Yl) Amino]-4-({2-Methoxy-3-[(Pyridin-2-Ylmethyl )Carbamoyl]Phenyl}Amino)- N-Methylpyridine-3-Carboxamide

Enzymatic activity of Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with COMPOUND_29 Aka 6-[(5-Fluoro-4-Meth Ylpyridin-2-Yl) Amino]-4-({2-Methoxy-3-[(Pyridin-2-Ylmethyl )Carbamoyl]Phenyl}Amino)- N-Methylpyridine-3-Carboxamide

All present enzymatic activity of Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with COMPOUND_29 Aka 6-[(5-Fluoro-4-Meth Ylpyridin-2-Yl) Amino]-4-({2-Methoxy-3-[(Pyridin-2-Ylmethyl )Carbamoyl]Phenyl}Amino)- N-Methylpyridine-3-Carboxamide:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with COMPOUND_29 Aka 6-[(5-Fluoro-4-Meth Ylpyridin-2-Yl) Amino]-4-({2-Methoxy-3-[(Pyridin-2-Ylmethyl )Carbamoyl]Phenyl}Amino)- N-Methylpyridine-3-Carboxamide, PDB code: 6nzq was solved by J.A.Khan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 69.29 / 2.11
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 71.010, 67.450, 75.120, 90.00, 112.73, 90.00
R / Rfree (%) 19.7 / 23.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with COMPOUND_29 Aka 6-[(5-Fluoro-4-Meth Ylpyridin-2-Yl) Amino]-4-({2-Methoxy-3-[(Pyridin-2-Ylmethyl )Carbamoyl]Phenyl}Amino)- N-Methylpyridine-3-Carboxamide (pdb code 6nzq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with COMPOUND_29 Aka 6-[(5-Fluoro-4-Meth Ylpyridin-2-Yl) Amino]-4-({2-Methoxy-3-[(Pyridin-2-Ylmethyl )Carbamoyl]Phenyl}Amino)- N-Methylpyridine-3-Carboxamide, PDB code: 6nzq:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6nzq

Go back to Fluorine Binding Sites List in 6nzq
Fluorine binding site 1 out of 2 in the Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with COMPOUND_29 Aka 6-[(5-Fluoro-4-Meth Ylpyridin-2-Yl) Amino]-4-({2-Methoxy-3-[(Pyridin-2-Ylmethyl )Carbamoyl]Phenyl}Amino)- N-Methylpyridine-3-Carboxamide


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 Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with COMPOUND_29 Aka 6-[(5-Fluoro-4-Meth Ylpyridin-2-Yl) Amino]-4-({2-Methoxy-3-[(Pyridin-2-Ylmethyl )Carbamoyl]Phenyl}Amino)- N-Methylpyridine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:43.9
occ:1.00
 F1 A:LB44000 0.0 43.9 1.0
C15 A:LB44000 1.3 44.9 1.0
C14 A:LB44000 2.2 45.3 1.0
H13 A:LB44000 2.2 46.4 0.0
C16 A:LB44000 2.4 46.2 1.0
C17 A:LB44000 2.6 46.4 1.0
H12 A:LB44000 2.7 46.4 0.0
H15 A:LB44000 3.1 46.4 0.0
C13 A:LB44000 3.5 46.4 1.0
N5 A:LB44000 3.6 39.5 1.0
H14 A:LB44000 3.6 46.4 0.0
C12 A:LB44000 4.0 43.0 1.0
H11 A:LB44000 4.4 46.4 0.0
CD2 A:LEU595 4.7 39.4 1.0
OH A:TYR689 4.9 34.5 1.0

Fluorine binding site 2 out of 2 in 6nzq

Go back to Fluorine Binding Sites List in 6nzq
Fluorine binding site 2 out of 2 in the Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with COMPOUND_29 Aka 6-[(5-Fluoro-4-Meth Ylpyridin-2-Yl) Amino]-4-({2-Methoxy-3-[(Pyridin-2-Ylmethyl )Carbamoyl]Phenyl}Amino)- N-Methylpyridine-3-Carboxamide


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 Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with COMPOUND_29 Aka 6-[(5-Fluoro-4-Meth Ylpyridin-2-Yl) Amino]-4-({2-Methoxy-3-[(Pyridin-2-Ylmethyl )Carbamoyl]Phenyl}Amino)- N-Methylpyridine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F4000

b:47.4
occ:1.00
 F1 B:LB44000 0.0 47.4 1.0
C15 B:LB44000 1.3 43.8 1.0
C16 B:LB44000 2.4 41.4 1.0
C14 B:LB44000 2.4 43.2 1.0
H13 B:LB44000 2.7 41.4 0.0
H12 B:LB44000 2.7 41.4 0.0
C17 B:LB44000 2.9 41.4 1.0
H14 B:LB44000 3.1 41.4 0.0
N5 B:LB44000 3.6 42.3 1.0
C13 B:LB44000 3.6 41.5 1.0
H15 B:LB44000 3.9 41.4 0.0
C12 B:LB44000 4.1 41.6 1.0
H11 B:LB44000 4.5 41.4 0.0
CD2 B:LEU595 4.6 31.9 1.0

Reference:

S.T.Wrobleski, R.Moslin, S.Lin, Y.Zhang, S.Spergel, J.Kempson, J.S.Tokarski, J.Strnad, A.Zupa-Fernandez, L.Cheng, D.Shuster, K.Gillooly, X.Yang, E.Heimrich, K.W.Mcintyre, C.Chaudhry, J.Khan, M.Ruzanov, J.Tredup, D.Mulligan, D.Xie, H.Sun, C.Huang, C.D'arienzo, N.Aranibar, M.Chiney, A.Chimalakonda, W.J.Pitts, L.Lombardo, P.H.Carter, J.R.Burke, D.S.Weinstein. Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) For the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor Bms-986165. J.Med.Chem. V. 62 8973 2019.
ISSN: ISSN 0022-2623
PubMed: 31318208
DOI: 10.1021/ACS.JMEDCHEM.9B00444
Page generated: Thu Aug 1 23:15:55 2024

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