Chlorine in PDB 4fcr: Targeting Conserved Water Molecules: Design of 4-Aryl-5- Cyanopyrrolo[2,3-D]Pyrimidine HSP90 Inhibitors Using Fragment-Based Screening and Structure-Based Optimization

The structure of Targeting Conserved Water Molecules: Design of 4-Aryl-5- Cyanopyrrolo[2,3-D]Pyrimidine HSP90 Inhibitors Using Fragment-Based Screening and Structure-Based Optimization, PDB code: 4fcr was solved by N.G.Davies, H.Browne, B.Davis, N.Foloppe, S.Geoffrey, B.Gibbons, T.Hart, M.J.Drysdale, H.Mansell, A.Massey, N.Matassova, J.D.Moore, J.Murray, R.Pratt, S.Ray, S.D.Roughley, M.R.Jensen, J.Schoepfer, K.Scriven, H.Simmonite, S.Stokes, A.Surgenor, P.Webb, L.Wright, P.Brough, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.27 / 1.70
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	64.659, 89.764, 98.251, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 24.3

The binding sites of Chlorine atom in the Targeting Conserved Water Molecules: Design of 4-Aryl-5- Cyanopyrrolo[2,3-D]Pyrimidine HSP90 Inhibitors Using Fragment-Based Screening and Structure-Based Optimization (pdb code 4fcr). 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 Targeting Conserved Water Molecules: Design of 4-Aryl-5- Cyanopyrrolo[2,3-D]Pyrimidine HSP90 Inhibitors Using Fragment-Based Screening and Structure-Based Optimization, PDB code: 4fcr:

Chlorine binding site 1 out of 1 in the Targeting Conserved Water Molecules: Design of 4-Aryl-5- Cyanopyrrolo[2,3-D]Pyrimidine HSP90 Inhibitors Using Fragment-Based Screening and Structure-Based Optimization


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Targeting Conserved Water Molecules: Design of 4-Aryl-5- Cyanopyrrolo[2,3-D]Pyrimidine HSP90 Inhibitors Using Fragment-Based Screening and Structure-Based Optimization within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:19.3 occ:1.00 CL A:0TM301 0.0 19.3 1.0 C2 A:0TM301 1.7 19.9 1.0 C1 A:0TM301 2.7 18.4 1.0 C3 A:0TM301 2.8 20.2 1.0 C7 A:0TM301 3.1 18.4 1.0 C9 A:0TM301 3.4 17.4 1.0 C13 A:0TM301 3.4 16.7 1.0 C12 A:0TM301 3.6 17.9 1.0 N4 A:0TM301 3.7 16.7 1.0 CE A:MET98 3.7 22.2 1.0 CD1 A:PHE138 3.8 16.9 1.0 CG1 A:VAL150 3.9 20.8 1.0 CD2 A:LEU107 3.9 22.2 1.0 CD1 A:LEU107 4.0 19.7 1.0 N1 A:0TM301 4.0 20.8 1.0 CE1 A:PHE138 4.0 17.3 1.0 C6 A:0TM301 4.0 20.2 1.0 C4 A:0TM301 4.1 18.9 1.0 CG A:LEU107 4.2 21.0 1.0 CG2 A:VAL150 4.3 15.8 1.0 C10 A:0TM301 4.5 17.3 1.0 C5 A:0TM301 4.6 20.6 1.0 C11 A:0TM301 4.6 16.6 1.0 CG A:PHE138 4.6 17.9 1.0 CG2 A:VAL186 4.7 15.4 1.0 CG2 A:THR184 4.7 17.3 1.0 CB A:VAL150 4.8 19.7 1.0 SD A:MET98 4.9 25.6 1.0 C8 A:0TM301 4.9 20.1 1.0 CZ A:PHE138 4.9 18.1 1.0

N.G.Davies, H.Browne, B.Davis, M.J.Drysdale, N.Foloppe, S.Geoffrey, B.Gibbons, T.Hart, R.Hubbard, M.R.Jensen, H.Mansell, A.Massey, N.Matassova, J.D.Moore, J.Murray, R.Pratt, S.Ray, A.Robertson, S.D.Roughley, J.Schoepfer, K.Scriven, H.Simmonite, S.Stokes, A.Surgenor, P.Webb, M.Wood, L.Wright, P.Brough. Targeting Conserved Water Molecules: Design of 4-Aryl-5-Cyanopyrrolo[2,3-D]Pyrimidine HSP90 Inhibitors Using Fragment-Based Screening and Structure-Based Optimization. Bioorg.Med.Chem. V. 20 6770 2012.
ISSN: ISSN 0968-0896
PubMed: 23018093
DOI: 10.1016/J.BMC.2012.08.050