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Chlorine in PDB 2xpb: Discovery of Cell-Active Phenyl-Imidazole PIN1 Inhibitors By Structure-Guided Fragment Evolution

Enzymatic activity of Discovery of Cell-Active Phenyl-Imidazole PIN1 Inhibitors By Structure-Guided Fragment Evolution

All present enzymatic activity of Discovery of Cell-Active Phenyl-Imidazole PIN1 Inhibitors By Structure-Guided Fragment Evolution:
5.2.1.8;

Protein crystallography data

The structure of Discovery of Cell-Active Phenyl-Imidazole PIN1 Inhibitors By Structure-Guided Fragment Evolution, PDB code: 2xpb was solved by A.Potter, V.Oldfield, C.Nunns, C.Fromont, S.Ray, C.J.Northfield, C.J.Bryant, S.F.Scrace, D.Robinson, N.Matossova, L.Baker, P.Dokurno, A.E.Surgenor, B.E.Davis, C.M.Richardson, J.B.Murray, J.D.Moore, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 59.44 / 2.00
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 68.668, 68.668, 79.477, 90.00, 90.00, 120.00
R / Rfree (%) 22.3 / 27.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Discovery of Cell-Active Phenyl-Imidazole PIN1 Inhibitors By Structure-Guided Fragment Evolution (pdb code 2xpb). 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 Discovery of Cell-Active Phenyl-Imidazole PIN1 Inhibitors By Structure-Guided Fragment Evolution, PDB code: 2xpb:

Chlorine binding site 1 out of 1 in 2xpb

Go back to Chlorine Binding Sites List in 2xpb
Chlorine binding site 1 out of 1 in the Discovery of Cell-Active Phenyl-Imidazole PIN1 Inhibitors By Structure-Guided Fragment Evolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of Cell-Active Phenyl-Imidazole PIN1 Inhibitors By Structure-Guided Fragment Evolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1165

b:41.0
occ:1.00
 CL1 A:4GE1165 0.0 41.0 1.0
C6 A:4GE1165 1.8 39.7 1.0
C1 A:4GE1165 2.7 36.6 1.0
C5 A:4GE1165 2.7 38.9 1.0
O A:HOH2082 3.2 49.3 1.0
CB A:PHE134 3.5 22.5 1.0
CG A:PHE134 3.7 23.3 1.0
OE1 A:GLN131 3.7 42.5 1.0
CD1 A:PHE134 3.8 20.9 1.0
CB A:GLN131 3.9 36.2 1.0
CE1 A:HIS157 3.9 26.4 1.0
CG A:GLN131 3.9 36.2 1.0
C4 A:4GE1165 4.0 38.4 1.0
C2 A:4GE1165 4.0 39.3 1.0
CD A:GLN131 4.0 41.1 1.0
N A:GLN131 4.1 35.7 1.0
NE2 A:HIS157 4.1 23.4 1.0
CG2 A:THR152 4.3 19.1 1.0
CD2 A:PHE134 4.4 22.2 1.0
OG1 A:THR152 4.5 17.2 1.0
CA A:GLN131 4.5 35.5 1.0
C3 A:4GE1165 4.5 39.0 1.0
CE1 A:PHE134 4.6 21.1 1.0
CB A:THR152 4.7 21.3 1.0
O A:GLN131 4.7 34.6 1.0
CB A:MET130 4.7 38.0 1.0
OG A:SER154 4.8 23.5 1.0
ND1 A:HIS157 4.8 24.7 1.0

Reference:

A.Potter, V.Oldfield, C.Nunns, C.Fromont, S.Ray, C.J.Northfield, C.J.Bryant, S.F.Scrace, D.Robinson, N.Matossova, L.Baker, P.Dokurno, A.E.Surgenor, B.E.Davis, C.M.Richardson, J.B.Murray, J.D.Moore. Discovery of Cell-Active Phenyl-Imidazole PIN1 Inhibitors By Structure-Guided Fragment Evolution. Bioorg.Med.Chem.Lett. V. 20 6483 2010.
ISSN: ISSN 0960-894X
PubMed: 20932746
DOI: 10.1016/J.BMCL.2010.09.063
Page generated: Sat Jul 20 14:05:06 2024

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