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Chlorine in PDB 4w9q: The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-3-[2-(3,4-Dimethoxyphenoxy)Ethyl]-5-Ethyl-3, 10-Diazabicyclo[4.3.1]Decan-2-One

Enzymatic activity of The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-3-[2-(3,4-Dimethoxyphenoxy)Ethyl]-5-Ethyl-3, 10-Diazabicyclo[4.3.1]Decan-2-One

All present enzymatic activity of The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-3-[2-(3,4-Dimethoxyphenoxy)Ethyl]-5-Ethyl-3, 10-Diazabicyclo[4.3.1]Decan-2-One:
5.2.1.8;

Protein crystallography data

The structure of The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-3-[2-(3,4-Dimethoxyphenoxy)Ethyl]-5-Ethyl-3, 10-Diazabicyclo[4.3.1]Decan-2-One, PDB code: 4w9q was solved by S.Pomplun, Y.Wang, K.Kirschner, C.Kozany, A.Bracher, F.Hausch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.08
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.044, 54.638, 56.779, 90.00, 90.00, 90.00
R / Rfree (%) 15.1 / 16.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-3-[2-(3,4-Dimethoxyphenoxy)Ethyl]-5-Ethyl-3, 10-Diazabicyclo[4.3.1]Decan-2-One (pdb code 4w9q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-3-[2-(3,4-Dimethoxyphenoxy)Ethyl]-5-Ethyl-3, 10-Diazabicyclo[4.3.1]Decan-2-One, PDB code: 4w9q:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4w9q

Go back to Chlorine Binding Sites List in 4w9q
Chlorine binding site 1 out of 2 in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-3-[2-(3,4-Dimethoxyphenoxy)Ethyl]-5-Ethyl-3, 10-Diazabicyclo[4.3.1]Decan-2-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-3-[2-(3,4-Dimethoxyphenoxy)Ethyl]-5-Ethyl-3, 10-Diazabicyclo[4.3.1]Decan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:16.4
occ:0.70
 CLA A:3JP201 0.0 16.4 0.7
CAZ A:3JP201 1.7 13.8 0.7
OG A:SER118 2.5 20.3 1.0
CAL A:3JP201 2.7 14.0 0.7
CAM A:3JP201 2.7 12.9 0.7
CB A:SER118 3.2 16.7 1.0
OH A:TYR113 3.9 14.7 1.0
CBA A:3JP201 4.0 14.6 0.7
CBC A:3JP201 4.0 12.8 0.7
CZ A:TYR113 4.0 12.4 1.0
CE1 A:TYR113 4.1 12.9 1.0
CD1 A:ILE122 4.3 16.1 1.0
O A:SER118 4.5 17.3 1.0
CAN A:3JP201 4.5 13.5 0.7
CA A:SER118 4.5 16.1 1.0
CE2 A:TYR113 4.6 12.6 1.0
C A:SER118 4.7 17.5 1.0
CD1 A:TYR113 4.8 12.1 1.0

Chlorine binding site 2 out of 2 in 4w9q

Go back to Chlorine Binding Sites List in 4w9q
Chlorine binding site 2 out of 2 in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-3-[2-(3,4-Dimethoxyphenoxy)Ethyl]-5-Ethyl-3, 10-Diazabicyclo[4.3.1]Decan-2-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-3-[2-(3,4-Dimethoxyphenoxy)Ethyl]-5-Ethyl-3, 10-Diazabicyclo[4.3.1]Decan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:17.8
occ:0.70
 CLB A:3JP201 0.0 17.8 0.7
CBA A:3JP201 1.7 14.6 0.7
CAL A:3JP201 2.7 14.0 0.7
CAN A:3JP201 2.7 13.5 0.7
CE A:LYS121 3.1 23.9 1.0
O A:HOH496 3.3 24.5 1.0
CD A:LYS121 3.3 23.2 1.0
OD2 A:ASP68 3.4 16.4 1.0
CG A:ASP68 3.4 14.9 1.0
O A:HOH510 3.5 32.2 1.0
O A:PHE67 3.5 12.6 1.0
CB A:ASP68 3.7 11.9 1.0
OD1 A:ASP68 3.8 17.0 1.0
CAZ A:3JP201 4.0 13.8 0.7
CBC A:3JP201 4.0 12.8 0.7
NZ A:LYS121 4.4 26.4 1.0
CG A:LYS121 4.4 21.0 1.0
C A:PHE67 4.5 11.3 1.0
CAM A:3JP201 4.5 12.9 0.7
CA A:ASP68 4.5 10.9 1.0
CD1 A:PHE67 4.7 12.4 1.0
N A:ASP68 5.0 10.3 1.0

Reference:

S.Pomplun, Y.Wang, A.Kirschner, C.Kozany, A.Bracher, F.Hausch. Rational Design and Asymmetric Synthesis of Potent and Neurotrophic Ligands For FK506-Binding Proteins (Fkbps). Angew.Chem.Int.Ed.Engl. 2014.
ISSN: ESSN 1521-3773
PubMed: 25412894
DOI: 10.1002/ANIE.201408776
Page generated: Fri Jul 11 22:25:25 2025

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