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Chlorine in PDB 3pa5: X-Ray Crystal Structure of Compound 1 Bound to Human CHK1 Kinase Domain

Enzymatic activity of X-Ray Crystal Structure of Compound 1 Bound to Human CHK1 Kinase Domain

All present enzymatic activity of X-Ray Crystal Structure of Compound 1 Bound to Human CHK1 Kinase Domain:
2.7.11.1;

Protein crystallography data

The structure of X-Ray Crystal Structure of Compound 1 Bound to Human CHK1 Kinase Domain, PDB code: 3pa5 was solved by T.O.Fischmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.00 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 44.840, 65.850, 58.250, 90.00, 94.68, 90.00
R / Rfree (%) 18.5 / 20.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Crystal Structure of Compound 1 Bound to Human CHK1 Kinase Domain (pdb code 3pa5). 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 X-Ray Crystal Structure of Compound 1 Bound to Human CHK1 Kinase Domain, PDB code: 3pa5:

Chlorine binding site 1 out of 1 in 3pa5

Go back to Chlorine Binding Sites List in 3pa5
Chlorine binding site 1 out of 1 in the X-Ray Crystal Structure of Compound 1 Bound to Human CHK1 Kinase Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Crystal Structure of Compound 1 Bound to Human CHK1 Kinase Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:49.9
occ:1.00
CL25 A:C731 0.0 49.9 1.0
C22 A:C731 1.7 41.4 1.0
C23 A:C731 2.7 38.3 1.0
C21 A:C731 2.7 36.7 1.0
O A:HOH402 4.0 55.1 1.0
C20 A:C731 4.0 33.5 1.0
C24 A:C731 4.0 35.1 1.0
C19 A:C731 4.5 31.4 1.0
O A:SER88 4.6 31.8 1.0

Reference:

L.Zhao, Y.Zhang, C.Dai, T.Guzi, D.Wiswell, W.Seghezzi, D.Parry, T.Fischmann, M.A.Siddiqui. Design, Synthesis and Sar of Thienopyridines As Potent CHK1 Inhibitors. Bioorg.Med.Chem.Lett. V. 20 7216 2010.
ISSN: ISSN 0960-894X
PubMed: 21074424
DOI: 10.1016/J.BMCL.2010.10.105
Page generated: Sun Jul 21 02:14:53 2024

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