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Chlorine in PDB 4bdi: Fragment-Based Screening Identifies A New Area For Inhibitor Binding to Checkpoint Kinase 2 (CHK2)

Enzymatic activity of Fragment-Based Screening Identifies A New Area For Inhibitor Binding to Checkpoint Kinase 2 (CHK2)

All present enzymatic activity of Fragment-Based Screening Identifies A New Area For Inhibitor Binding to Checkpoint Kinase 2 (CHK2):
2.7.11.1;

Protein crystallography data

The structure of Fragment-Based Screening Identifies A New Area For Inhibitor Binding to Checkpoint Kinase 2 (CHK2), PDB code: 4bdi was solved by M.C.Silva-Santisteban, I.M.Westwood, K.Boxall, N.Brown, S.Peacock, C.Mcandrew, E.Barrie, M.Richards, A.Mirza, A.W.Oliver, R.Burke, S.Hoelder, K.Jones, G.W.Aherne, J.Blagg, I.Collins, M.D.Garrett, R.L.M.Van Montfort, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.07 / 2.32
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 90.230, 90.230, 92.900, 90.00, 90.00, 120.00
R / Rfree (%) 18.8 / 22.05

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Fragment-Based Screening Identifies A New Area For Inhibitor Binding to Checkpoint Kinase 2 (CHK2) (pdb code 4bdi). 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 Fragment-Based Screening Identifies A New Area For Inhibitor Binding to Checkpoint Kinase 2 (CHK2), PDB code: 4bdi:

Chlorine binding site 1 out of 1 in 4bdi

Go back to Chlorine Binding Sites List in 4bdi
Chlorine binding site 1 out of 1 in the Fragment-Based Screening Identifies A New Area For Inhibitor Binding to Checkpoint Kinase 2 (CHK2)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fragment-Based Screening Identifies A New Area For Inhibitor Binding to Checkpoint Kinase 2 (CHK2) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1518

b:0.5
occ:1.00
 O A:HOH2053 3.0 89.4 1.0
CD2 A:TYR212 3.5 83.7 1.0
O1 A:EDO1524 3.6 0.1 1.0
N A:TYR212 3.7 82.6 1.0
CG1 A:VAL211 3.7 94.6 1.0
CB A:VAL211 3.7 93.7 1.0
CA A:VAL211 3.9 90.6 1.0
C1 A:EDO1524 3.9 0.6 1.0
CE2 A:TYR212 4.1 84.4 1.0
C A:VAL211 4.3 89.3 1.0
CG A:TYR212 4.3 82.2 1.0
CB A:TYR212 4.5 80.0 1.0
C2 A:EDO1524 4.5 0.0 1.0
CD A:ARG217 4.6 65.2 1.0
O A:SER210 4.7 0.8 1.0
CA A:TYR212 4.7 79.9 1.0
NE A:ARG217 4.9 63.6 1.0

Reference:

M.C.Silva-Santisteban, I.M.Westwood, K.Boxall, N.Brown, S.Peacock, C.Mcandrew, E.Barrie, M.Richards, A.Mirza, A.W.Oliver, R.Burke, S.Hoelder, K.Jones, G.W.Aherne, J.Blagg, I.Collins, M.D.Garrett, R.L.M.Van Montfort. Fragment-Based Screening Maps Inhibitor Interactions in the Atp-Binding Site of Checkpoint Kinase 2. Plos One V. 8 65689 2013.
ISSN: ISSN 1932-6203
PubMed: 23776527
DOI: 10.1371/JOURNAL.PONE.0065689
Page generated: Fri Jul 11 13:18:56 2025

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