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Chlorine in PDB 5aep: Novel Pyrrole Carboxamide Inhibitors of JAK2 As Potential Treatment of Myeloproliferative Disorders

Enzymatic activity of Novel Pyrrole Carboxamide Inhibitors of JAK2 As Potential Treatment of Myeloproliferative Disorders

All present enzymatic activity of Novel Pyrrole Carboxamide Inhibitors of JAK2 As Potential Treatment of Myeloproliferative Disorders:
2.7.10.2;

Protein crystallography data

The structure of Novel Pyrrole Carboxamide Inhibitors of JAK2 As Potential Treatment of Myeloproliferative Disorders, PDB code: 5aep was solved by G.Canevari, J.Bertrand, M.G.Brasca, M.Nesi, N.Amboldi, N.Avanzi, S.Bindi, D.Casero, M.Ciomei, N.Colombo, S.Cribioli, G.Fachin, E.R.Felder, A.Galvani, A.Isacchi, I.Motto, A.Panzeri, P.Gnocchi, D.Donati, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 68.79 / 1.95
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 93.740, 101.260, 67.550, 90.00, 90.00, 90.00
R / Rfree (%) 17.114 / 21.335

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Novel Pyrrole Carboxamide Inhibitors of JAK2 As Potential Treatment of Myeloproliferative Disorders (pdb code 5aep). 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 Novel Pyrrole Carboxamide Inhibitors of JAK2 As Potential Treatment of Myeloproliferative Disorders, PDB code: 5aep:

Chlorine binding site 1 out of 1 in 5aep

Go back to Chlorine Binding Sites List in 5aep
Chlorine binding site 1 out of 1 in the Novel Pyrrole Carboxamide Inhibitors of JAK2 As Potential Treatment of Myeloproliferative Disorders


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Novel Pyrrole Carboxamide Inhibitors of JAK2 As Potential Treatment of Myeloproliferative Disorders within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2000

b:34.2
occ:1.00
 CL A:QUP2000 0.0 34.2 1.0
C19 A:QUP2000 1.8 26.6 1.0
C21 A:QUP2000 2.8 29.0 1.0
C18 A:QUP2000 2.8 26.5 1.0
O A:GLY861 3.3 34.6 1.0
CA A:SER862 3.5 30.9 1.0
N A:GLY858 3.6 46.4 1.0
C A:GLY861 3.6 36.2 1.0
CA A:LYS857 3.6 42.7 1.0
O A:GLY856 3.6 33.5 1.0
C A:LYS857 3.7 48.0 1.0
N A:LYS857 3.8 35.7 1.0
N A:SER862 3.8 32.2 1.0
C A:GLY856 3.9 38.3 1.0
C A:SER862 3.9 31.0 1.0
N A:VAL863 4.0 25.8 1.0
CG2 A:VAL863 4.0 25.5 1.0
C22 A:QUP2000 4.0 24.2 1.0
C17 A:QUP2000 4.1 22.4 1.0
O A:LYS857 4.4 49.5 1.0
CA A:GLY861 4.5 37.7 1.0
C23 A:QUP2000 4.5 22.5 1.0
CA A:GLY858 4.6 54.1 1.0
CE A:LYS882 4.6 24.7 1.0
CB A:VAL863 4.8 25.5 1.0
O A:SER862 4.8 26.7 1.0
O A:GLY858 4.8 60.3 1.0
CB A:SER862 4.8 39.5 1.0
O A:HOH2019 4.8 58.9 1.0
CA A:GLY856 4.9 33.1 1.0
CA A:VAL863 5.0 30.4 1.0

Reference:

M.G.Brasca, P.Gnocchi, M.Nesi, N.Amboldi, N.Avanzi, J.Bertrand, S.Bindi, G.Canevari, D.Casero, M.Ciomei, N.Colombo, S.Cribioli, G.Fachin, E.R.Felder, A.Galvani, A.Isacchi, I.Motto, A.Panzeri, D.Donati. Novel Pyrrole Carboxamide Inhibitors of JAK2 As Potential Treatment of Myeloproliferative Disorders. Bioorg.Med.Chem. V. 23 2387 2015.
ISSN: ISSN 0968-0896
PubMed: 25882525
DOI: 10.1016/J.BMC.2015.03.059
Page generated: Fri Jul 26 05:12:08 2024

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