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Chlorine in PDB 3r4o: Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-Containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-Amino-4-{4-Chloro-2-[2-(4- Fluoro-1H-Pyrazol-1-Yl)Ethoxy]-6-Methylphenyl}-N-(2,2- Difluoropropyl)-5,7-Dihydro-6H-Pyrrolo[3,4-D]Pyrimidine-6-Carboxamide

Protein crystallography data

The structure of Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-Containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-Amino-4-{4-Chloro-2-[2-(4- Fluoro-1H-Pyrazol-1-Yl)Ethoxy]-6-Methylphenyl}-N-(2,2- Difluoropropyl)-5,7-Dihydro-6H-Pyrrolo[3,4-D]Pyrimidine-6-Carboxamide, PDB code: 3r4o 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) 19.88 / 2.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 43.149, 79.523, 130.101, 90.00, 90.00, 90.00
R / Rfree (%) 23.5 / 30.8

Other elements in 3r4o:

The structure of Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-Containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-Amino-4-{4-Chloro-2-[2-(4- Fluoro-1H-Pyrazol-1-Yl)Ethoxy]-6-Methylphenyl}-N-(2,2- Difluoropropyl)-5,7-Dihydro-6H-Pyrrolo[3,4-D]Pyrimidine-6-Carboxamide also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-Containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-Amino-4-{4-Chloro-2-[2-(4- Fluoro-1H-Pyrazol-1-Yl)Ethoxy]-6-Methylphenyl}-N-(2,2- Difluoropropyl)-5,7-Dihydro-6H-Pyrrolo[3,4-D]Pyrimidine-6-Carboxamide (pdb code 3r4o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-Containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-Amino-4-{4-Chloro-2-[2-(4- Fluoro-1H-Pyrazol-1-Yl)Ethoxy]-6-Methylphenyl}-N-(2,2- Difluoropropyl)-5,7-Dihydro-6H-Pyrrolo[3,4-D]Pyrimidine-6-Carboxamide, PDB code: 3r4o:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3r4o

Go back to Chlorine Binding Sites List in 3r4o
Chlorine binding site 1 out of 4 in the Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-Containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-Amino-4-{4-Chloro-2-[2-(4- Fluoro-1H-Pyrazol-1-Yl)Ethoxy]-6-Methylphenyl}-N-(2,2- Difluoropropyl)-5,7-Dihydro-6H-Pyrrolo[3,4-D]Pyrimidine-6-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-Containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-Amino-4-{4-Chloro-2-[2-(4- Fluoro-1H-Pyrazol-1-Yl)Ethoxy]-6-Methylphenyl}-N-(2,2- Difluoropropyl)-5,7-Dihydro-6H-Pyrrolo[3,4-D]Pyrimidine-6-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:29.1
occ:1.00
CL32 A:FU3901 0.0 29.1 1.0
C11 A:FU3901 1.7 25.2 1.0
C1 A:FU3901 2.7 25.1 1.0
C2 A:FU3901 2.7 24.0 1.0
NZ A:LYS112 3.2 29.5 1.0
CB A:PHE138 3.3 6.2 1.0
O A:ASN106 3.8 12.8 1.0
CE2 A:TYR139 3.8 7.1 1.0
CG A:PHE138 3.8 6.9 1.0
CE A:LYS112 4.0 30.4 1.0
CD2 A:PHE138 4.0 8.3 1.0
C12 A:FU3901 4.0 22.9 1.0
C13 A:FU3901 4.0 23.3 1.0
OH A:TYR139 4.1 14.4 1.0
CZ A:TYR139 4.1 9.4 1.0
CD2 A:TYR139 4.5 7.7 1.0
C16 A:FU3901 4.6 23.5 1.0
CA A:PHE138 4.6 8.1 1.0
CD1 A:PHE138 4.7 8.1 1.0
CD A:LYS112 4.8 29.5 1.0
N A:PHE138 4.8 10.7 1.0
C A:ASN106 4.9 12.0 1.0
CE1 A:TYR139 5.0 9.4 1.0

Chlorine binding site 2 out of 4 in 3r4o

Go back to Chlorine Binding Sites List in 3r4o
Chlorine binding site 2 out of 4 in the Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-Containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-Amino-4-{4-Chloro-2-[2-(4- Fluoro-1H-Pyrazol-1-Yl)Ethoxy]-6-Methylphenyl}-N-(2,2- Difluoropropyl)-5,7-Dihydro-6H-Pyrrolo[3,4-D]Pyrimidine-6-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-Containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-Amino-4-{4-Chloro-2-[2-(4- Fluoro-1H-Pyrazol-1-Yl)Ethoxy]-6-Methylphenyl}-N-(2,2- Difluoropropyl)-5,7-Dihydro-6H-Pyrrolo[3,4-D]Pyrimidine-6-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:26.2
occ:1.00
CL33 A:FU3901 0.0 26.2 1.0
C13 A:FU3901 1.7 23.3 1.0
C2 A:FU3901 2.7 24.0 1.0
C16 A:FU3901 2.8 23.5 1.0
C17 A:FU3901 3.1 21.0 1.0
N24 A:FU3901 3.4 19.3 1.0
CD1 A:LEU107 3.6 6.4 1.0
CD2 A:LEU107 3.7 6.5 1.0
CE A:MET98 3.7 14.0 1.0
CE1 A:PHE138 3.9 7.1 1.0
CG A:LEU107 3.9 6.8 1.0
C14 A:FU3901 4.0 20.4 1.0
CD1 A:PHE138 4.0 8.1 1.0
O A:HOH256 4.0 3.6 1.0
C11 A:FU3901 4.0 25.2 1.0
C12 A:FU3901 4.1 22.9 1.0
CG2 A:VAL150 4.2 7.6 1.0
CG1 A:VAL150 4.4 10.0 1.0
C18 A:FU3901 4.4 19.6 1.0
CG2 A:VAL186 4.5 2.8 1.0
C1 A:FU3901 4.6 25.1 1.0
C6 A:FU3901 4.6 20.4 1.0
CZ A:PHE138 4.6 5.6 1.0
CG2 A:THR184 4.7 9.6 1.0
CG A:PHE138 4.8 6.9 1.0
C15 A:FU3901 4.8 18.9 1.0
SD A:MET98 4.8 18.2 1.0
CB A:VAL150 4.9 7.1 1.0

Chlorine binding site 3 out of 4 in 3r4o

Go back to Chlorine Binding Sites List in 3r4o
Chlorine binding site 3 out of 4 in the Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-Containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-Amino-4-{4-Chloro-2-[2-(4- Fluoro-1H-Pyrazol-1-Yl)Ethoxy]-6-Methylphenyl}-N-(2,2- Difluoropropyl)-5,7-Dihydro-6H-Pyrrolo[3,4-D]Pyrimidine-6-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-Containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-Amino-4-{4-Chloro-2-[2-(4- Fluoro-1H-Pyrazol-1-Yl)Ethoxy]-6-Methylphenyl}-N-(2,2- Difluoropropyl)-5,7-Dihydro-6H-Pyrrolo[3,4-D]Pyrimidine-6-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl901

b:25.8
occ:1.00
CL32 B:FU3901 0.0 25.8 1.0
C11 B:FU3901 1.7 24.2 1.0
C1 B:FU3901 2.7 23.5 1.0
C2 B:FU3901 2.7 23.3 1.0
CB B:PHE138 3.4 10.3 1.0
O B:ASN106 3.7 14.3 1.0
CE2 B:TYR139 3.9 11.1 1.0
CG B:PHE138 4.0 12.3 1.0
C12 B:FU3901 4.0 20.9 1.0
C13 B:FU3901 4.0 22.2 1.0
CD2 B:PHE138 4.1 12.7 1.0
CZ B:TYR139 4.5 10.3 1.0
OH B:TYR139 4.5 12.9 1.0
CD2 B:TYR139 4.5 10.6 1.0
CE B:LYS112 4.5 30.6 1.0
C16 B:FU3901 4.6 21.5 1.0
NZ B:LYS112 4.6 32.3 1.0
O B:GLY135 4.7 19.4 1.0
CA B:PHE138 4.7 10.6 1.0
N B:PHE138 4.8 11.0 1.0
C B:ASN106 4.8 14.4 1.0
CD1 B:PHE138 4.9 13.3 1.0
CD1 B:LEU107 4.9 10.7 1.0

Chlorine binding site 4 out of 4 in 3r4o

Go back to Chlorine Binding Sites List in 3r4o
Chlorine binding site 4 out of 4 in the Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-Containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-Amino-4-{4-Chloro-2-[2-(4- Fluoro-1H-Pyrazol-1-Yl)Ethoxy]-6-Methylphenyl}-N-(2,2- Difluoropropyl)-5,7-Dihydro-6H-Pyrrolo[3,4-D]Pyrimidine-6-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-Containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-Amino-4-{4-Chloro-2-[2-(4- Fluoro-1H-Pyrazol-1-Yl)Ethoxy]-6-Methylphenyl}-N-(2,2- Difluoropropyl)-5,7-Dihydro-6H-Pyrrolo[3,4-D]Pyrimidine-6-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl901

b:22.2
occ:1.00
CL33 B:FU3901 0.0 22.2 1.0
C13 B:FU3901 1.7 22.2 1.0
C2 B:FU3901 2.7 23.3 1.0
C16 B:FU3901 2.8 21.5 1.0
C17 B:FU3901 3.1 20.9 1.0
N24 B:FU3901 3.3 20.0 1.0
CD1 B:LEU107 3.7 10.7 1.0
CE1 B:PHE138 3.9 11.2 1.0
CD1 B:PHE138 3.9 13.3 1.0
CD2 B:LEU107 4.0 12.8 1.0
CE B:MET98 4.0 13.5 1.0
C14 B:FU3901 4.0 20.8 1.0
C11 B:FU3901 4.0 24.2 1.0
CG1 B:VAL150 4.1 14.4 1.0
CG B:LEU107 4.1 11.1 1.0
C12 B:FU3901 4.1 20.9 1.0
C18 B:FU3901 4.3 19.0 1.0
CG2 B:VAL186 4.5 17.3 1.0
CG2 B:THR184 4.6 5.8 1.0
CG2 B:VAL150 4.6 14.3 1.0
C1 B:FU3901 4.6 23.5 1.0
CZ B:PHE138 4.6 14.9 1.0
CG B:PHE138 4.6 12.3 1.0
C6 B:FU3901 4.8 20.6 1.0
C15 B:FU3901 4.9 21.0 1.0
CB B:VAL150 4.9 16.9 1.0
ND2 B:ASN51 5.0 11.7 1.0

Reference:

L.Zehnder, M.Bennett, J.Meng, B.Huang, S.Ninkovic, F.Wang, J.Braganza, J.Tatlock, T.Jewell, J.Z.Zhou, B.Burke, J.Wang, K.Maegley, P.P.Mehta, M.J.Yin, K.S.Gajiwala, M.J.Hickey, S.Yamazaki, E.Smith, P.Kang, A.Sistla, E.Dovalsantos, M.R.Gehring, R.Kania, M.Wythes, P.P.Kung. Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-Containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-Amino-4-{4-Chloro-2-[2-(4-Fluoro-1H-Pyrazol-1-Yl)Ethoxy]- 6-Methylphenyl}-N-(2,2-Difluoropropyl)-5,7-Dihydro-6H- Pyrrolo[3,4-D]Pyrimidine-6-Carboxamide. J.Med.Chem. V. 54 3368 2011.
ISSN: ISSN 0022-2623
PubMed: 21438541
DOI: 10.1021/JM200128M
Page generated: Fri Jul 11 09:42:42 2025

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