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Chlorine in PDB 3hek: HSP90 N-Terminal Domain in Complex with 1-{4-[(2R)-1-(5-Chloro-2,4- Dihydroxybenzoyl)Pyrrolidin-2-Yl]Benzyl}-3,3-Difluoropyrrolidinium

Protein crystallography data

The structure of HSP90 N-Terminal Domain in Complex with 1-{4-[(2R)-1-(5-Chloro-2,4- Dihydroxybenzoyl)Pyrrolidin-2-Yl]Benzyl}-3,3-Difluoropyrrolidinium, PDB code: 3hek was solved by K.S.Gajiwala, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.98 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.083, 80.160, 117.434, 90.00, 90.00, 90.00
R / Rfree (%) 26.8 / 23.8

Other elements in 3hek:

The structure of HSP90 N-Terminal Domain in Complex with 1-{4-[(2R)-1-(5-Chloro-2,4- Dihydroxybenzoyl)Pyrrolidin-2-Yl]Benzyl}-3,3-Difluoropyrrolidinium also contains other interesting chemical elements:

Fluorine (F) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the HSP90 N-Terminal Domain in Complex with 1-{4-[(2R)-1-(5-Chloro-2,4- Dihydroxybenzoyl)Pyrrolidin-2-Yl]Benzyl}-3,3-Difluoropyrrolidinium (pdb code 3hek). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the HSP90 N-Terminal Domain in Complex with 1-{4-[(2R)-1-(5-Chloro-2,4- Dihydroxybenzoyl)Pyrrolidin-2-Yl]Benzyl}-3,3-Difluoropyrrolidinium, PDB code: 3hek:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3hek

Go back to Chlorine Binding Sites List in 3hek
Chlorine binding site 1 out of 2 in the HSP90 N-Terminal Domain in Complex with 1-{4-[(2R)-1-(5-Chloro-2,4- Dihydroxybenzoyl)Pyrrolidin-2-Yl]Benzyl}-3,3-Difluoropyrrolidinium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of HSP90 N-Terminal Domain in Complex with 1-{4-[(2R)-1-(5-Chloro-2,4- Dihydroxybenzoyl)Pyrrolidin-2-Yl]Benzyl}-3,3-Difluoropyrrolidinium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:22.1
occ:1.00
CL9 A:BD0901 0.0 22.1 1.0
C8 A:BD0901 1.7 21.4 1.0
C7 A:BD0901 2.7 20.8 1.0
C2 A:BD0901 2.7 21.2 1.0
O1 A:BD0901 3.1 22.6 1.0
CD1 A:PHE138 3.4 21.1 1.0
ND2 A:ASN51 3.6 20.3 1.0
CG A:PHE138 3.9 20.1 1.0
CB A:PHE138 4.0 20.1 1.0
C6 A:BD0901 4.0 20.4 1.0
C3 A:BD0901 4.1 21.4 1.0
CE1 A:PHE138 4.2 21.2 1.0
C23 A:BD0901 4.4 24.3 1.0
CG A:ASN51 4.5 23.6 1.0
CD1 A:LEU107 4.5 33.0 1.0
C4 A:BD0901 4.6 20.6 1.0
CB A:ASN51 4.6 21.3 1.0
O A:HOH250 4.8 24.1 1.0
CD2 A:PHE138 4.9 20.8 1.0
C29 A:BD0901 4.9 26.4 1.0
C30 A:BD0901 5.0 24.7 1.0
C24 A:BD0901 5.0 24.4 1.0
CE A:MET98 5.0 16.9 1.0
CD2 A:LEU107 5.0 33.1 1.0

Chlorine binding site 2 out of 2 in 3hek

Go back to Chlorine Binding Sites List in 3hek
Chlorine binding site 2 out of 2 in the HSP90 N-Terminal Domain in Complex with 1-{4-[(2R)-1-(5-Chloro-2,4- Dihydroxybenzoyl)Pyrrolidin-2-Yl]Benzyl}-3,3-Difluoropyrrolidinium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of HSP90 N-Terminal Domain in Complex with 1-{4-[(2R)-1-(5-Chloro-2,4- Dihydroxybenzoyl)Pyrrolidin-2-Yl]Benzyl}-3,3-Difluoropyrrolidinium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl901

b:23.5
occ:1.00
CL9 B:BD0901 0.0 23.5 1.0
C8 B:BD0901 1.7 22.1 1.0
C7 B:BD0901 2.7 22.4 1.0
C2 B:BD0901 2.7 22.6 1.0
O1 B:BD0901 3.0 21.8 1.0
ND2 B:ASN51 3.4 25.0 1.0
CD1 B:PHE138 3.5 23.0 1.0
CG B:PHE138 3.9 21.4 1.0
CB B:PHE138 4.0 20.5 1.0
C6 B:BD0901 4.0 21.4 1.0
C3 B:BD0901 4.1 21.3 1.0
CD2 B:LEU107 4.2 25.8 1.0
CE1 B:PHE138 4.2 21.7 1.0
CG B:ASN51 4.3 25.8 1.0
CB B:ASN51 4.5 24.0 1.0
C23 B:BD0901 4.6 30.3 1.0
C4 B:BD0901 4.6 18.8 1.0
O B:HOH241 4.7 23.8 1.0
CD1 B:LEU107 4.8 19.8 1.0
CD2 B:PHE138 4.9 21.3 1.0
CG B:LEU107 4.9 21.2 1.0
C29 B:BD0901 5.0 29.3 1.0
C20 B:BD0901 5.0 30.4 1.0

Reference:

S.Cho-Schultz, M.J.Patten, B.Huang, J.Elleraas, K.S.Gajiwala, M.J.Hickey, J.Wang, P.P.Mehta, P.Kang, M.R.Gehring, P.P.Kung, S.C.Sutton. Solution-Phase Parallel Synthesis of HSP90 Inhibitors J.Comb.Chem. V. 11 860.
ISSN: ISSN 1520-4766
PubMed: 19583220
DOI: 10.1021/CC900056D
Page generated: Sat Dec 12 09:45:37 2020

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