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Chlorine in PDB 4x8t: Factor Viia in Complex with the Inhibitor 7-Chloro-3,4- Dihydroisoquinolin-1(2H)-One

Enzymatic activity of Factor Viia in Complex with the Inhibitor 7-Chloro-3,4- Dihydroisoquinolin-1(2H)-One

All present enzymatic activity of Factor Viia in Complex with the Inhibitor 7-Chloro-3,4- Dihydroisoquinolin-1(2H)-One:
3.4.21.21;

Protein crystallography data

The structure of Factor Viia in Complex with the Inhibitor 7-Chloro-3,4- Dihydroisoquinolin-1(2H)-One, PDB code: 4x8t was solved by A.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.29 / 2.20
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 94.480, 94.480, 108.090, 90.00, 90.00, 90.00
R / Rfree (%) 19.8 / 22.1

Other elements in 4x8t:

The structure of Factor Viia in Complex with the Inhibitor 7-Chloro-3,4- Dihydroisoquinolin-1(2H)-One also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Viia in Complex with the Inhibitor 7-Chloro-3,4- Dihydroisoquinolin-1(2H)-One (pdb code 4x8t). 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 Factor Viia in Complex with the Inhibitor 7-Chloro-3,4- Dihydroisoquinolin-1(2H)-One, PDB code: 4x8t:

Chlorine binding site 1 out of 1 in 4x8t

Go back to Chlorine Binding Sites List in 4x8t
Chlorine binding site 1 out of 1 in the Factor Viia in Complex with the Inhibitor 7-Chloro-3,4- Dihydroisoquinolin-1(2H)-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Factor Viia in Complex with the Inhibitor 7-Chloro-3,4- Dihydroisoquinolin-1(2H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl301

b:89.4
occ:1.00
 CL H:3Z8301 0.0 89.4 1.0
C8 H:3Z8301 1.7 86.5 1.0
C5 H:3Z8301 2.7 84.5 1.0
C10 H:3Z8301 2.7 85.2 1.0
H14 H:3Z8301 2.8 84.5 0.0
H18 H:3Z8301 2.8 85.2 0.0
O H:HOH465 3.4 44.5 1.0
OG H:SER195 3.5 43.1 1.0
O H:SER214 3.6 43.1 1.0
CA H:LYS192 3.6 46.9 1.0
CB H:LYS192 3.6 49.7 1.0
C7 H:3Z8301 4.0 83.9 1.0
C2 H:3Z8301 4.0 83.6 1.0
NE2 H:HIS57 4.1 33.5 1.0
CE1 H:HIS57 4.3 32.8 1.0
O H:LYS192 4.3 49.3 1.0
CA H:TRP215 4.4 47.0 1.0
N H:LYS192 4.5 47.6 1.0
C4 H:3Z8301 4.5 82.6 1.0
C H:LYS192 4.5 47.8 1.0
C H:SER214 4.5 44.3 1.0
O H:HOH476 4.6 43.1 1.0
H15 H:3Z8301 4.8 83.9 0.0
CB H:SER195 4.9 33.2 1.0
N H:TRP215 4.9 45.5 1.0
CB H:TRP215 5.0 45.4 1.0

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: Fri Jul 26 03:18:22 2024

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