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Chlorine in PDB 8ejb: Bruton'S Tyrosine Kinase in Complex with 3-{[4-(1-Acetylpiperidin-4- Yl)Phenyl]Amino}-5-[(3R)-3-(3-Methyl-2-Oxoimidazolidin-1-Yl) Piperidin-1-Yl]Pyrazine-2-Carboxamide

Enzymatic activity of Bruton'S Tyrosine Kinase in Complex with 3-{[4-(1-Acetylpiperidin-4- Yl)Phenyl]Amino}-5-[(3R)-3-(3-Methyl-2-Oxoimidazolidin-1-Yl) Piperidin-1-Yl]Pyrazine-2-Carboxamide

All present enzymatic activity of Bruton'S Tyrosine Kinase in Complex with 3-{[4-(1-Acetylpiperidin-4- Yl)Phenyl]Amino}-5-[(3R)-3-(3-Methyl-2-Oxoimidazolidin-1-Yl) Piperidin-1-Yl]Pyrazine-2-Carboxamide:
2.7.10.2;

Protein crystallography data

The structure of Bruton'S Tyrosine Kinase in Complex with 3-{[4-(1-Acetylpiperidin-4- Yl)Phenyl]Amino}-5-[(3R)-3-(3-Methyl-2-Oxoimidazolidin-1-Yl) Piperidin-1-Yl]Pyrazine-2-Carboxamide, PDB code: 8ejb was solved by S.Gajewski, M.C.Clifton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 52.94 / 1.58
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 38.21, 76.24, 105.87, 90, 90, 90
R / Rfree (%) 16.8 / 19.1

Other elements in 8ejb:

The structure of Bruton'S Tyrosine Kinase in Complex with 3-{[4-(1-Acetylpiperidin-4- Yl)Phenyl]Amino}-5-[(3R)-3-(3-Methyl-2-Oxoimidazolidin-1-Yl) Piperidin-1-Yl]Pyrazine-2-Carboxamide also contains other interesting chemical elements:

Palladium (Pd) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Bruton'S Tyrosine Kinase in Complex with 3-{[4-(1-Acetylpiperidin-4- Yl)Phenyl]Amino}-5-[(3R)-3-(3-Methyl-2-Oxoimidazolidin-1-Yl) Piperidin-1-Yl]Pyrazine-2-Carboxamide (pdb code 8ejb). 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 Bruton'S Tyrosine Kinase in Complex with 3-{[4-(1-Acetylpiperidin-4- Yl)Phenyl]Amino}-5-[(3R)-3-(3-Methyl-2-Oxoimidazolidin-1-Yl) Piperidin-1-Yl]Pyrazine-2-Carboxamide, PDB code: 8ejb:

Chlorine binding site 1 out of 1 in 8ejb

Go back to Chlorine Binding Sites List in 8ejb
Chlorine binding site 1 out of 1 in the Bruton'S Tyrosine Kinase in Complex with 3-{[4-(1-Acetylpiperidin-4- Yl)Phenyl]Amino}-5-[(3R)-3-(3-Methyl-2-Oxoimidazolidin-1-Yl) Piperidin-1-Yl]Pyrazine-2-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Bruton'S Tyrosine Kinase in Complex with 3-{[4-(1-Acetylpiperidin-4- Yl)Phenyl]Amino}-5-[(3R)-3-(3-Methyl-2-Oxoimidazolidin-1-Yl) Piperidin-1-Yl]Pyrazine-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl705

b:27.0
occ:1.00
 O A:HOH878 2.3 24.8 1.0
O A:HOH853 3.2 15.6 1.0
N A:HIS620 3.5 15.0 1.0
CA A:PRO619 3.7 14.0 1.0
CB A:PRO619 4.0 15.0 1.0
CD2 A:HIS620 4.0 31.5 1.0
C A:PRO619 4.1 16.2 1.0
CE1 A:TYR617 4.2 20.7 0.6
OG A:SER592 4.2 13.6 0.6
OH A:TYR617 4.3 25.5 0.6
O A:HOH827 4.4 32.9 1.0
CB A:SER592 4.4 14.0 0.4
CA A:SER592 4.4 13.1 0.4
CA A:SER592 4.4 13.1 0.6
CG A:HIS620 4.5 29.2 1.0
CB A:HIS620 4.5 20.4 1.0
CB A:SER592 4.5 14.0 0.6
CA A:HIS620 4.6 15.8 1.0
CZ A:TYR617 4.8 21.0 0.6
CD A:LYS595 4.8 35.7 1.0
O A:TYR591 4.9 14.8 1.0
NE2 A:HIS620 5.0 34.0 1.0
N A:PRO619 5.0 13.2 1.0

Reference:

D.Zhang, H.M.Harris, J.Chen, J.T.Judy, G.James, A.Kelly, J.Mcintosh, A.Tenn-Mcclellan, E.R.Ambing, Y.S.Tan, H.Lu, S.Gajewski, M.C.Clifton, S.Yung, D.W.Robbins, M.Piroozia, S.S.Skanland, E.M.Gaglione, M.Mhibik, C.Underbayev, I.Ahn, C.Sun, S.E.M.Herman, M.A.Noviski, A.Wiestner. -----Nrx-0492 Degrades Wildtype and C481 Mutant Btk and Demonstrates in Vivo Activity in Cll Patient Derived Xenografts. Blood 2022.
ISSN: ESSN 1528-0020
PubMed: 36375120
DOI: 10.1182/BLOOD.2022016934
Page generated: Tue Jul 30 09:01:07 2024

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