Fluorine in PDB 6nze: Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with COMPOUND_5 Aka 4-[(2-Carbamoylphen Yl)Amino]-6-[(5- Fluoropyridin-2-Yl)Amino]-N-Methylpyridine -3-Carboxamide

Enzymatic activity of Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with COMPOUND_5 Aka 4-[(2-Carbamoylphen Yl)Amino]-6-[(5- Fluoropyridin-2-Yl)Amino]-N-Methylpyridine -3-Carboxamide

All present enzymatic activity of Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with COMPOUND_5 Aka 4-[(2-Carbamoylphen Yl)Amino]-6-[(5- Fluoropyridin-2-Yl)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_5 Aka 4-[(2-Carbamoylphen Yl)Amino]-6-[(5- Fluoropyridin-2-Yl)Amino]-N-Methylpyridine -3-Carboxamide, PDB code: 6nze was solved by J.M.Muckelbauer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.46 / 1.96
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 69.590, 65.360, 74.540, 90.00, 112.17, 90.00
R / Rfree (%) 19.6 / 22.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with COMPOUND_5 Aka 4-[(2-Carbamoylphen Yl)Amino]-6-[(5- Fluoropyridin-2-Yl)Amino]-N-Methylpyridine -3-Carboxamide (pdb code 6nze). 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_5 Aka 4-[(2-Carbamoylphen Yl)Amino]-6-[(5- Fluoropyridin-2-Yl)Amino]-N-Methylpyridine -3-Carboxamide, PDB code: 6nze:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6nze

Go back to Fluorine Binding Sites List in 6nze
Fluorine binding site 1 out of 2 in the Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with COMPOUND_5 Aka 4-[(2-Carbamoylphen Yl)Amino]-6-[(5- Fluoropyridin-2-Yl)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_5 Aka 4-[(2-Carbamoylphen Yl)Amino]-6-[(5- Fluoropyridin-2-Yl)Amino]-N-Methylpyridine -3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:30.3
occ:1.00
 F1 A:L8Y901 0.0 30.3 1.0
C11 A:L8Y901 1.4 29.4 1.0
C12 A:L8Y901 2.4 27.3 1.0
C10 A:L8Y901 2.4 25.8 1.0
H10 A:L8Y901 2.6 25.8 0.0
H9 A:L8Y901 2.7 26.0 0.0
O A:HOH1070 3.2 47.4 1.0
O A:HOH1067 3.4 38.0 1.0
O A:HOH1011 3.6 30.1 1.0
C13 A:L8Y901 3.6 28.4 1.0
N5 A:L8Y901 3.6 23.1 1.0
C9 A:L8Y901 4.1 22.2 1.0
O A:HOH1068 4.1 42.8 1.0
H11 A:L8Y901 4.5 29.3 0.0
CD2 A:LEU595 4.8 33.7 1.0

Fluorine binding site 2 out of 2 in 6nze

Go back to Fluorine Binding Sites List in 6nze
Fluorine binding site 2 out of 2 in the Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with COMPOUND_5 Aka 4-[(2-Carbamoylphen Yl)Amino]-6-[(5- Fluoropyridin-2-Yl)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_5 Aka 4-[(2-Carbamoylphen Yl)Amino]-6-[(5- Fluoropyridin-2-Yl)Amino]-N-Methylpyridine -3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F901

b:35.6
occ:1.00
 F1 B:L8Y901 0.0 35.6 1.0
C11 B:L8Y901 1.4 35.4 1.0
C12 B:L8Y901 2.3 37.1 1.0
C10 B:L8Y901 2.4 30.9 1.0
H10 B:L8Y901 2.6 37.5 0.0
H9 B:L8Y901 2.7 29.4 0.0
O B:HOH1082 3.0 53.0 1.0
O B:HOH1023 3.1 43.1 1.0
C13 B:L8Y901 3.6 34.7 1.0
N5 B:L8Y901 3.6 25.5 1.0
C9 B:L8Y901 4.1 25.8 1.0
H11 B:L8Y901 4.5 34.8 0.0
CD2 B:LEU595 4.5 29.0 1.0

Reference:

R.Moslin, Y.Zhang, S.T.Wrobleski, S.Lin, M.Mertzman, S.Spergel, J.S.Tokarski, J.Strnad, K.Gillooly, K.W.Mcintyre, A.Zupa-Fernandez, L.Cheng, H.Sun, C.Chaudhry, C.Huang, C.D'arienzo, E.Heimrich, X.Yang, J.K.Muckelbauer, C.Chang, J.Tredup, D.Mulligan, D.Xie, N.Aranibar, M.Chiney, J.R.Burke, L.Lombardo, P.H.Carter, D.S.Weinstein. Identification Ofn-Methyl Nicotinamide Andn-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands As Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2). J.Med.Chem. V. 62 8953 2019.
ISSN: ISSN 0022-2623
PubMed: 31314518
DOI: 10.1021/ACS.JMEDCHEM.9B00443
Page generated: Sun Dec 13 13:01:13 2020

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