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Chlorine in PDB 4w9o: The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-5-[(1R)-1,2-Dihydroxyethyl]-3-[2-(3,4- Dimethoxyphenoxy)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]-5-[(1R)-1,2-Dihydroxyethyl]-3-[2-(3,4- Dimethoxyphenoxy)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]-5-[(1R)-1,2-Dihydroxyethyl]-3-[2-(3,4- Dimethoxyphenoxy)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]-5-[(1R)-1,2-Dihydroxyethyl]-3-[2-(3,4- Dimethoxyphenoxy)Ethyl]-3,10-Diazabicyclo[4.3.1]Decan-2-One, PDB code: 4w9o 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) 30.00 / 1.27
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 72.704, 50.586, 68.953, 90.00, 115.54, 90.00
R / Rfree (%) 13.9 / 17.8

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]-5-[(1R)-1,2-Dihydroxyethyl]-3-[2-(3,4- Dimethoxyphenoxy)Ethyl]-3,10-Diazabicyclo[4.3.1]Decan-2-One (pdb code 4w9o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-5-[(1R)-1,2-Dihydroxyethyl]-3-[2-(3,4- Dimethoxyphenoxy)Ethyl]-3,10-Diazabicyclo[4.3.1]Decan-2-One, PDB code: 4w9o:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4w9o

Go back to Chlorine Binding Sites List in 4w9o
Chlorine binding site 1 out of 4 in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-5-[(1R)-1,2-Dihydroxyethyl]-3-[2-(3,4- Dimethoxyphenoxy)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]-5-[(1R)-1,2-Dihydroxyethyl]-3-[2-(3,4- Dimethoxyphenoxy)Ethyl]-3,10-Diazabicyclo[4.3.1]Decan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:17.9
occ:1.00
 CLB A:3JQ201 0.0 17.9 1.0
CBB A:3JQ201 1.7 11.3 1.0
CAL A:3JQ201 2.7 13.1 1.0
CAN A:3JQ201 2.7 11.4 1.0
O E:HOH411 3.0 25.1 1.0
OG A:SER118 3.1 11.9 1.0
O A:HOH431 3.2 23.2 1.0
CB A:SER118 3.4 11.1 1.0
O E:HOH413 3.7 22.6 1.0
CZ A:TYR113 3.8 8.1 1.0
CG1 A:ILE122 3.9 15.1 1.0
OH A:TYR113 3.9 9.9 1.0
CE1 A:TYR113 3.9 9.4 1.0
CBC A:3JQ201 4.0 13.2 1.0
CBG A:3JQ201 4.0 9.4 1.0
O A:SER118 4.3 12.8 1.0
CE2 A:TYR113 4.4 8.9 1.0
O A:HOH409 4.5 21.6 1.0
CAO A:3JQ201 4.5 11.7 1.0
CAA E:3JQ201 4.5 10.2 1.0
CD1 A:TYR113 4.6 10.3 1.0
O E:HOH442 4.6 30.4 1.0
O A:HOH419 4.7 19.8 1.0
CA A:SER118 4.7 10.6 1.0
CB A:ILE122 4.8 12.2 1.0
CD1 A:ILE122 4.9 16.5 1.0
C A:SER118 4.9 12.6 1.0
CD2 A:TYR113 4.9 8.7 1.0

Chlorine binding site 2 out of 4 in 4w9o

Go back to Chlorine Binding Sites List in 4w9o
Chlorine binding site 2 out of 4 in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-5-[(1R)-1,2-Dihydroxyethyl]-3-[2-(3,4- Dimethoxyphenoxy)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]-5-[(1R)-1,2-Dihydroxyethyl]-3-[2-(3,4- Dimethoxyphenoxy)Ethyl]-3,10-Diazabicyclo[4.3.1]Decan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:20.9
occ:1.00
 CLA A:3JQ201 0.0 20.9 1.0
CBC A:3JQ201 1.7 13.2 1.0
CAL A:3JQ201 2.7 13.1 1.0
CAO A:3JQ201 2.7 11.7 1.0
CG A:ASP68 3.5 13.5 1.0
O A:HOH427 3.6 24.2 1.0
OD2 A:ASP68 3.6 15.6 1.0
CB A:ASP68 3.6 11.5 1.0
OD1 A:ASP68 3.8 16.4 1.0
O A:HOH411 3.8 21.1 1.0
CBB A:3JQ201 3.9 11.3 1.0
CBG A:3JQ201 4.0 9.4 1.0
O A:PHE67 4.0 13.0 1.0
CG A:LYS121 4.1 22.8 1.0
OAG A:3JQ201 4.1 15.4 1.0
CE A:LYS121 4.2 31.9 1.0
O A:HOH419 4.2 19.8 1.0
CD A:LYS121 4.5 27.9 1.0
CAN A:3JQ201 4.5 11.4 1.0
O E:HOH442 4.5 30.4 1.0
CB A:LYS121 4.5 18.3 1.0
O E:HOH413 4.6 22.6 1.0
CA A:ASP68 4.8 10.7 1.0
C A:PHE67 4.9 12.7 1.0

Chlorine binding site 3 out of 4 in 4w9o

Go back to Chlorine Binding Sites List in 4w9o
Chlorine binding site 3 out of 4 in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-5-[(1R)-1,2-Dihydroxyethyl]-3-[2-(3,4- Dimethoxyphenoxy)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 3 of The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-5-[(1R)-1,2-Dihydroxyethyl]-3-[2-(3,4- Dimethoxyphenoxy)Ethyl]-3,10-Diazabicyclo[4.3.1]Decan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl201

b:13.7
occ:1.00
 CLB E:3JQ201 0.0 13.7 1.0
CBB E:3JQ201 1.7 10.5 1.0
CAL E:3JQ201 2.7 10.7 1.0
CAN E:3JQ201 2.7 10.0 1.0
O A:HOH426 3.2 19.7 1.0
O E:HOH419 3.2 25.9 1.0
OG E:SER118 3.3 12.1 1.0
CB E:SER118 3.6 10.5 1.0
CG1 E:ILE122 3.8 12.7 1.0
CBC E:3JQ201 3.9 11.9 1.0
CBG E:3JQ201 4.0 9.6 1.0
CZ E:TYR113 4.0 8.3 1.0
OH E:TYR113 4.0 9.3 1.0
CE1 E:TYR113 4.1 8.9 1.0
O E:HOH399 4.2 16.6 1.0
O E:HOH379 4.2 17.4 1.0
O E:SER118 4.2 8.8 1.0
CAO E:3JQ201 4.5 11.3 1.0
CE2 E:TYR113 4.5 8.9 1.0
CD1 E:ILE122 4.7 13.2 1.0
CD1 E:TYR113 4.7 8.8 1.0
CA E:SER118 4.8 10.2 1.0
CB E:ILE122 4.8 10.6 1.0
CAA A:3JQ201 4.9 9.4 1.0
O E:HOH420 4.9 26.4 1.0
C E:SER118 4.9 9.1 1.0

Chlorine binding site 4 out of 4 in 4w9o

Go back to Chlorine Binding Sites List in 4w9o
Chlorine binding site 4 out of 4 in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-5-[(1R)-1,2-Dihydroxyethyl]-3-[2-(3,4- Dimethoxyphenoxy)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 4 of The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-5-[(1R)-1,2-Dihydroxyethyl]-3-[2-(3,4- Dimethoxyphenoxy)Ethyl]-3,10-Diazabicyclo[4.3.1]Decan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl201

b:17.6
occ:1.00
 CLA E:3JQ201 0.0 17.6 1.0
CBC E:3JQ201 1.7 11.9 1.0
CAL E:3JQ201 2.7 10.7 1.0
CAO E:3JQ201 2.7 11.3 1.0
CG E:ASP68 3.5 11.6 1.0
OD2 E:ASP68 3.6 11.8 1.0
O E:HOH415 3.6 28.8 1.0
O E:HOH417 3.6 26.2 1.0
O E:HOH387 3.7 15.1 1.0
CB E:ASP68 3.7 10.6 1.0
O E:HOH410 3.8 22.1 1.0
OD1 E:ASP68 3.9 14.6 1.0
CG E:LYS121 3.9 18.4 1.0
CBB E:3JQ201 3.9 10.5 1.0
CBG E:3JQ201 3.9 9.6 1.0
CD E:LYS121 4.0 21.9 1.0
O E:PHE67 4.0 12.4 1.0
CE E:LYS121 4.2 23.3 1.0
CB E:LYS121 4.4 15.2 1.0
OAG E:3JQ201 4.4 13.4 1.0
CAN E:3JQ201 4.4 10.0 1.0
O E:HOH420 4.5 26.4 1.0
CD1 E:PHE67 4.6 12.9 1.0
NZ E:LYS121 4.7 25.2 1.0
O E:HOH399 4.8 16.6 1.0
CA E:ASP68 4.8 10.0 1.0
C E:PHE67 4.9 10.5 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 26 02:44:38 2024

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