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: Sun Dec 13 13:01:16 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy