Bromine in PDB 8d95: Scaffold Hopping Via Ring Opening Enables Identification of Acyclic Compounds As New Complement Factor D Inhibitors

Enzymatic activity of Scaffold Hopping Via Ring Opening Enables Identification of Acyclic Compounds As New Complement Factor D Inhibitors

All present enzymatic activity of Scaffold Hopping Via Ring Opening Enables Identification of Acyclic Compounds As New Complement Factor D Inhibitors:
3.4.21.46;

Protein crystallography data

The structure of Scaffold Hopping Via Ring Opening Enables Identification of Acyclic Compounds As New Complement Factor D Inhibitors, PDB code: 8d95 was solved by K.Raman, Y.S.Babu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.19 / 2.17
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 76.302, 44.8, 62.132, 90, 114.39, 90
R / Rfree (%) 20.2 / 26.3

Bromine Binding Sites:

The binding sites of Bromine atom in the Scaffold Hopping Via Ring Opening Enables Identification of Acyclic Compounds As New Complement Factor D Inhibitors (pdb code 8d95). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Scaffold Hopping Via Ring Opening Enables Identification of Acyclic Compounds As New Complement Factor D Inhibitors, PDB code: 8d95:

Bromine binding site 1 out of 1 in 8d95

Go back to Bromine Binding Sites List in 8d95
Bromine binding site 1 out of 1 in the Scaffold Hopping Via Ring Opening Enables Identification of Acyclic Compounds As New Complement Factor D Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Scaffold Hopping Via Ring Opening Enables Identification of Acyclic Compounds As New Complement Factor D Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br301

b:33.9
occ:1.00
 BR15 A:QIE301 0.0 33.9 1.0
C13 A:QIE301 1.9 32.6 1.0
N14 A:QIE301 2.9 31.2 1.0
C12 A:QIE301 2.9 31.7 1.0
O A:TRP128 3.4 21.7 1.0
ND1 A:HIS24 3.6 35.4 1.0
CA A:GLY129 4.0 25.9 1.0
O A:HOH413 4.1 19.3 1.0
CA A:GLY181 4.2 24.0 1.0
CE1 A:HIS24 4.2 31.4 1.0
CG A:ARG137 4.2 38.8 1.0
C9 A:QIE301 4.2 30.1 1.0
C11 A:QIE301 4.2 32.0 1.0
C A:GLY129 4.2 24.5 1.0
C A:TRP128 4.3 22.8 1.0
O A:LYS180 4.3 25.5 1.0
N A:ILE130 4.3 25.4 1.0
CD A:ARG137 4.4 40.4 1.0
CG2 A:ILE130 4.4 28.1 1.0
N A:GLY129 4.5 22.9 1.0
O A:HIS24 4.6 28.2 1.0
C10 A:QIE301 4.7 32.0 1.0
CB A:ARG137 4.7 34.3 1.0
CG A:HIS24 4.8 31.1 1.0
O A:GLY129 4.9 22.6 1.0
C A:GLY181 4.9 22.9 1.0
C A:LYS180 5.0 26.5 1.0
N A:GLY181 5.0 25.0 1.0

Reference:

W.Zhang, M.Wu, S.Vadlakonda, L.Juarez, X.Cheng, S.Muppa, V.Chintareddy, L.Vogeti, D.Kellogg-Yelder, J.Williams, K.Polach, X.Chen, K.Raman, Y.S.Babu, P.Kotian. Scaffold Hopping Via Ring Opening Enables Identification of Acyclic Compounds As New Complement Factor D Inhibitors. Bioorg.Med.Chem. V. 74 17034 2022.
ISSN: ESSN 1464-3391
PubMed: 36272185
DOI: 10.1016/J.BMC.2022.117034
Page generated: Tue Apr 4 17:46:25 2023

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