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Chlorine in PDB 3dej: 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: 3dej 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) 46.45 / 2.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.433, 96.675, 180.446, 90.00, 90.00, 90.00
R / Rfree (%) 21.4 / 27.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-Trione Derivative Inhibitors (pdb code 3dej). 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 Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-Trione Derivative Inhibitors, PDB code: 3dej:

Chlorine binding site 1 out of 1 in 3dej

Go back to Chlorine Binding Sites List in 3dej
Chlorine 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 Chlorine with other atoms in the Cl 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
C:Cl300

b:55.2
occ:1.00
 CLAG C:RXC300 0.0 55.2 1.0
CAT C:RXC300 1.8 48.8 1.0
CAN C:RXC300 2.8 48.2 1.0
CAJ C:RXC300 2.8 47.0 1.0
OD1 A:OCS163 2.9 54.6 1.0
SG A:OCS163 4.0 52.1 1.0
CAU C:RXC300 4.1 47.8 1.0
CAH C:RXC300 4.1 47.3 1.0
CB A:OCS163 4.3 44.7 1.0
CG2 A:THR166 4.4 44.3 1.0
OD3 A:OCS163 4.5 52.4 1.0
O A:GLY165 4.5 36.1 1.0
O A:GLY122 4.6 42.5 1.0
CAK C:RXC300 4.7 47.1 1.0
OAF C:RXC300 4.7 49.9 1.0
O C:HOH310 4.7 61.8 1.0
CD1 A:TYR204 4.8 33.1 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: Sat Dec 12 09:38:13 2020

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