Chlorine in PDB 6nzp: Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with Compound-11 Aka 6-Cyclopropaneamido-4-{[2-Methoxy-3- (1-Methyl-1H-1,2,4-Tri Azol-3-Yl)Phenyl]Amino}-N-(?H?) Methylpyridazine-3-Carboxamide

Enzymatic activity of Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with Compound-11 Aka 6-Cyclopropaneamido-4-{[2-Methoxy-3- (1-Methyl-1H-1,2,4-Tri Azol-3-Yl)Phenyl]Amino}-N-(?H?) Methylpyridazine-3-Carboxamide

All present enzymatic activity of Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with Compound-11 Aka 6-Cyclopropaneamido-4-{[2-Methoxy-3- (1-Methyl-1H-1,2,4-Tri Azol-3-Yl)Phenyl]Amino}-N-(?H?) Methylpyridazine-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-11 Aka 6-Cyclopropaneamido-4-{[2-Methoxy-3- (1-Methyl-1H-1,2,4-Tri Azol-3-Yl)Phenyl]Amino}-N-(?H?) Methylpyridazine-3-Carboxamide, PDB code: 6nzp 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) 48.04 / 2.35
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 71.630, 66.970, 75.100, 90.00, 113.34, 90.00
R / Rfree (%) 18.9 / 23.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with Compound-11 Aka 6-Cyclopropaneamido-4-{[2-Methoxy-3- (1-Methyl-1H-1,2,4-Tri Azol-3-Yl)Phenyl]Amino}-N-(?H?) Methylpyridazine-3-Carboxamide (pdb code 6nzp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with Compound-11 Aka 6-Cyclopropaneamido-4-{[2-Methoxy-3- (1-Methyl-1H-1,2,4-Tri Azol-3-Yl)Phenyl]Amino}-N-(?H?) Methylpyridazine-3-Carboxamide, PDB code: 6nzp:

Chlorine binding site 1 out of 1 in 6nzp

Go back to Chlorine Binding Sites List in 6nzp
Chlorine binding site 1 out of 1 in the Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with Compound-11 Aka 6-Cyclopropaneamido-4-{[2-Methoxy-3- (1-Methyl-1H-1,2,4-Tri Azol-3-Yl)Phenyl]Amino}-N-(?H?) Methylpyridazine-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Tyrosine Kinase 2 JH2 (Pseudo Kinase Domain) Complexed with Compound-11 Aka 6-Cyclopropaneamido-4-{[2-Methoxy-3- (1-Methyl-1H-1,2,4-Tri Azol-3-Yl)Phenyl]Amino}-N-(?H?) Methylpyridazine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl902

b:55.4
occ:1.00
 N B:LEU745 3.6 37.1 1.0
NE2 B:HIS692 3.8 36.2 1.0
NH1 A:ARG744 3.9 0.2 1.0
CB B:LEU745 4.0 39.1 1.0
CA B:ARG744 4.2 30.8 1.0
CA B:LEU745 4.4 38.5 1.0
C B:ARG744 4.4 37.1 1.0
CE1 B:HIS692 4.5 35.4 1.0
CB B:ARG744 4.6 29.5 1.0
CG B:ARG744 4.7 44.5 1.0
N B:GLY746 4.8 42.3 1.0
CD2 B:HIS692 4.8 36.9 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: Sat Dec 12 13:25:22 2020

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