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Bromine in PDB 4x8s: Factor Viia in Complex with the Inhibitor 4-Bromo-2-Methoxyphenol

Enzymatic activity of Factor Viia in Complex with the Inhibitor 4-Bromo-2-Methoxyphenol

All present enzymatic activity of Factor Viia in Complex with the Inhibitor 4-Bromo-2-Methoxyphenol:
3.4.21.21;

Protein crystallography data

The structure of Factor Viia in Complex with the Inhibitor 4-Bromo-2-Methoxyphenol, PDB code: 4x8s was solved by A.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.72 / 2.10
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 95.100, 95.100, 115.770, 90.00, 90.00, 90.00
R / Rfree (%) 17.6 / 19.9

Other elements in 4x8s:

The structure of Factor Viia in Complex with the Inhibitor 4-Bromo-2-Methoxyphenol also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Factor Viia in Complex with the Inhibitor 4-Bromo-2-Methoxyphenol (pdb code 4x8s). 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 Factor Viia in Complex with the Inhibitor 4-Bromo-2-Methoxyphenol, PDB code: 4x8s:

Bromine binding site 1 out of 1 in 4x8s

Go back to Bromine Binding Sites List in 4x8s
Bromine binding site 1 out of 1 in the Factor Viia in Complex with the Inhibitor 4-Bromo-2-Methoxyphenol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Factor Viia in Complex with the Inhibitor 4-Bromo-2-Methoxyphenol within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br301

b:28.8
occ:0.56
 BR8 H:3Z7301 0.0 28.8 0.6
C5 H:3Z7301 1.9 33.7 1.0
C2 H:3Z7301 2.8 33.4 1.0
C6 H:3Z7301 2.8 35.0 1.0
H11 H:3Z7301 2.9 33.5 0.0
OG H:SER190 2.9 37.4 0.5
H13 H:3Z7301 3.0 35.1 0.0
O H:VAL227 3.3 24.7 1.0
CZ H:TYR228 3.4 27.8 1.0
N H:VAL227 3.6 24.1 1.0
OH H:TYR228 3.6 25.6 1.0
O H:TRP215 3.6 30.2 1.0
CE2 H:TYR228 3.7 23.1 1.0
CB H:SER190 3.7 25.3 0.6
CA H:GLY226 3.7 25.2 1.0
CG1 H:VAL213 3.8 23.1 1.0
CE1 H:TYR228 3.8 22.1 1.0
C H:GLY226 4.0 27.1 1.0
C H:VAL227 4.0 27.2 1.0
N H:SER214 4.1 21.1 1.0
C1 H:3Z7301 4.1 37.1 1.0
C4 H:3Z7301 4.1 36.0 1.0
CB H:SER190 4.2 28.5 0.5
CD2 H:TYR228 4.2 22.7 1.0
N H:TRP215 4.3 26.4 1.0
OG H:SER190 4.3 28.0 0.6
CA H:VAL213 4.3 19.3 1.0
CD1 H:TYR228 4.4 23.6 1.0
C H:TRP215 4.4 33.2 1.0
CA H:VAL227 4.5 23.5 1.0
CB H:VAL213 4.5 23.4 1.0
CG H:TYR228 4.6 22.9 1.0
OD1 H:ASP189 4.6 32.3 1.0
C3 H:3Z7301 4.7 39.0 1.0
C H:VAL213 4.7 22.8 1.0
O H:HOH448 4.8 21.4 1.0
CA H:TRP215 4.8 28.6 1.0
C H:SER214 4.9 26.9 1.0
CA H:SER190 4.9 25.0 0.6
N H:TYR228 5.0 22.8 1.0
CG2 H:VAL213 5.0 23.5 1.0
H12 H:3Z7301 5.0 36.0 0.0

Reference:

D.L.Cheney, J.M.Bozarth, W.J.Metzler, P.E.Morin, L.Mueller, J.A.Newitt, A.H.Nirschl, A.R.Rendina, J.K.Tamura, A.Wei, X.Wen, N.R.Wurtz, D.A.Seiffert, R.R.Wexler, E.S.Priestley. Discovery of Novel P1 Groups For Coagulation Factor Viia Inhibition Using Fragment-Based Screening. J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25764119
DOI: 10.1021/JM501982K
Page generated: Wed Jul 10 23:01:27 2024

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