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Fluorine in PDB 3dek: Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-Trione Derivative Inhibitors

Enzymatic activity of Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-Trione Derivative Inhibitors

All present enzymatic activity of Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-Trione Derivative Inhibitors:
3.4.22.56;

Protein crystallography data

The structure of Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-Trione Derivative Inhibitors, PDB code: 3dek was solved by J.Wu, J.Du, J.Li, J.Ding, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.31 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.170, 96.311, 180.235, 90.00, 90.00, 90.00
R / Rfree (%) 20.9 / 25.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-Trione Derivative Inhibitors (pdb code 3dek). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-Trione Derivative Inhibitors, PDB code: 3dek:

Fluorine binding site 1 out of 1 in 3dek

Go back to Fluorine Binding Sites List in 3dek
Fluorine binding site 1 out of 1 in the Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-Trione Derivative Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-Trione Derivative Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F300

b:54.1
occ:1.00
FAN A:RXD300 0.0 54.1 1.0
CAN A:RXD300 1.4 52.3 1.0
CAO A:RXD300 2.4 51.7 1.0
OAU A:RXD300 3.2 52.2 1.0
O A:HOH374 3.7 56.7 1.0
CAZ A:RXD300 4.5 49.8 1.0

Reference:

J.-Q.Du, J.Wu, H.-J.Zhang, Y.-H.Zhang, B.-Y.Qiu, F.Wu, Y.-H.Chen, J.-Y.Li, F.-J.Nan, J.-P.Ding, J.Li. Isoquinoline-1,3,4-Trione Derivatives Inactivate Caspase-3 By Generation of Reactive Oxygen Species J.Biol.Chem. V. 283 30205 2008.
ISSN: ISSN 0021-9258
PubMed: 18768468
DOI: 10.1074/JBC.M803347200
Page generated: Sun Dec 13 11:44:48 2020

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