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Chlorine in PDB 5egm: Development of A Novel Tricyclic Class of Potent and Selective Fixa Inhibitors

Enzymatic activity of Development of A Novel Tricyclic Class of Potent and Selective Fixa Inhibitors

All present enzymatic activity of Development of A Novel Tricyclic Class of Potent and Selective Fixa Inhibitors:
3.4.21.22;

Protein crystallography data

The structure of Development of A Novel Tricyclic Class of Potent and Selective Fixa Inhibitors, PDB code: 5egm was solved by D.Meng, P.Andre, T.J.Bateman, R.Berger, Y.Chen, K.Desai, S.Dewnani, K.Ellsworth, D.Feng, W.M.Geissler, L.Guo, A.Hruza, T.Jian, H.Li, D.L.Parker, P.Reichert, E.C.Sherer, C.J.Smith, L.M.Sonatore, R.Tschirret-Guth, J.Wu, J.Xu, T.Zhang, L.Campeau, R.Orr, M.Poirier, J.Mccabe-Dunn, K.Araki, T.Nishimura, I.Sakurada, T.Hirabayashi, H.B.Wood, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 23.25 / 1.84
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 99.298, 99.298, 94.685, 90.00, 90.00, 120.00
R / Rfree (%) 14.8 / 17.1

Other elements in 5egm:

The structure of Development of A Novel Tricyclic Class of Potent and Selective Fixa Inhibitors also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Development of A Novel Tricyclic Class of Potent and Selective Fixa Inhibitors (pdb code 5egm). 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 Development of A Novel Tricyclic Class of Potent and Selective Fixa Inhibitors, PDB code: 5egm:

Chlorine binding site 1 out of 1 in 5egm

Go back to Chlorine Binding Sites List in 5egm
Chlorine binding site 1 out of 1 in the Development of A Novel Tricyclic Class of Potent and Selective Fixa Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Development of A Novel Tricyclic Class of Potent and Selective Fixa Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:38.4
occ:1.00
CL A:5NY303 0.0 38.4 1.0
C25 A:5NY303 1.7 34.5 1.0
C24 A:5NY303 2.7 33.5 1.0
C20 A:5NY303 2.7 34.8 1.0
H20 A:5NY303 2.8 32.7 0.0
HB2 A:TRP215 2.8 25.9 1.0
H17 A:5NY303 2.8 31.9 0.0
H10 A:5NY303 2.9 32.9 0.0
HH A:TYR99 2.9 56.4 1.0
N1 A:5NY303 3.2 32.6 1.0
C19 A:5NY303 3.2 35.2 1.0
C8 A:5NY303 3.3 31.4 1.0
C7 A:5NY303 3.3 29.6 1.0
H A:GLY216 3.4 26.0 1.0
OH A:TYR99 3.5 57.1 1.0
C12 A:5NY303 3.6 32.5 1.0
O A:GLY216 3.6 27.3 1.0
C28 A:5NY303 3.7 38.8 1.0
N A:5NY303 3.8 28.8 1.0
HE1 A:TYR99 3.8 41.5 1.0
CB A:TRP215 3.8 24.3 1.0
CZ A:TYR99 3.8 50.5 1.0
C5 A:5NY303 3.9 29.0 1.0
N8 A:5NY303 3.9 45.1 1.0
HB3 A:TRP215 3.9 24.1 1.0
CE1 A:TYR99 4.0 41.5 1.0
C23 A:5NY303 4.0 37.4 1.0
C21 A:5NY303 4.0 38.1 1.0
HE3 A:TRP215 4.0 27.6 1.0
C4 A:5NY303 4.1 28.4 1.0
O A:5NY303 4.1 32.8 1.0
C10 A:5NY303 4.3 32.9 1.0
HA A:TRP215 4.3 24.0 1.0
N A:GLY216 4.3 25.4 1.0
H11 A:5NY303 4.4 32.6 0.0
C11 A:5NY303 4.4 33.7 1.0
N5 A:5NY303 4.5 44.5 1.0
C22 A:5NY303 4.5 39.8 1.0
C9 A:5NY303 4.6 28.5 1.0
CA A:TRP215 4.7 23.5 1.0
CE2 A:TYR99 4.7 43.6 1.0
C A:GLY216 4.7 29.2 1.0
C6 A:5NY303 4.7 25.2 1.0
CG A:TRP215 4.8 25.7 1.0
H6 A:5NY303 4.8 28.4 0.0
H9 A:5NY303 4.8 34.8 0.0
CE3 A:TRP215 4.8 27.6 1.0
N7 A:5NY303 4.8 45.2 1.0
H18 A:5NY303 4.9 39.1 0.0
CD1 A:TYR99 4.9 39.6 1.0
HE2 A:TYR99 5.0 43.8 1.0

Reference:

D.Meng, P.Andre, T.J.Bateman, R.Berger, Y.H.Chen, K.Desai, S.Dewnani, K.Ellsworth, D.Feng, W.M.Geissler, L.Guo, A.Hruza, T.Jian, H.Li, J.Metzger, D.L.Parker, P.Reichert, E.C.Sherer, C.J.Smith, L.M.Sonatore, R.Tschirret-Guth, J.Wu, J.Xu, T.Zhang, L.C.Campeau, R.Orr, M.Poirier, J.Mccabe-Dunn, K.Araki, T.Nishimura, I.Sakurada, T.Hirabayashi, H.B.Wood. Development of A Novel Tricyclic Class of Potent and Selective Fixa Inhibitors. Bioorg.Med.Chem.Lett. V. 25 5437 2015.
ISSN: ESSN 1464-3405
PubMed: 26318999
DOI: 10.1016/J.BMCL.2015.07.078
Page generated: Fri Jul 26 07:18:52 2024

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