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Fluorine in PDB 6nzf: 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: 6nzf 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) 46.29 / 2.39
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 70.394, 66.100, 75.155, 90.00, 112.89, 90.00
R / Rfree (%) 20.3 / 23.1

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 6nzf). 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: 6nzf:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6nzf

Go back to Fluorine Binding Sites List in 6nzf
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:46.5
occ:1.00
 F1 A:L91901 0.0 46.5 1.0
C11 A:L91901 1.4 39.0 1.0
C12 A:L91901 2.3 35.1 1.0
C10 A:L91901 2.4 33.9 1.0
H10 A:L91901 2.6 35.0 0.0
H9 A:L91901 2.7 33.9 0.0
C13 A:L91901 3.6 35.0 1.0
N5 A:L91901 3.6 31.6 1.0
C9 A:L91901 4.0 34.6 1.0
H11 A:L91901 4.5 35.0 0.0
CD2 A:LEU595 4.6 38.4 1.0

Fluorine binding site 2 out of 2 in 6nzf

Go back to Fluorine Binding Sites List in 6nzf
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:46.9
occ:1.00
 F1 B:L91901 0.0 46.9 1.0
C11 B:L91901 1.4 42.4 1.0
C12 B:L91901 2.4 42.4 1.0
C10 B:L91901 2.4 36.4 1.0
H10 B:L91901 2.6 42.4 0.0
H9 B:L91901 2.7 36.3 0.0
O B:HOH1005 3.4 46.4 1.0
C13 B:L91901 3.6 44.0 1.0
N5 B:L91901 3.6 38.6 1.0
C9 B:L91901 4.1 40.5 1.0
H11 B:L91901 4.5 44.0 0.0
CD2 B:LEU595 4.7 32.4 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: Thu Aug 1 23:15:11 2024

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