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Chlorine in PDB 4w9p: The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-5-[(1S)-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-[(1S)-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-[(1S)-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-[(1S)-1,2-Dihydroxyethyl]-3-[2-(3,4- Dimethoxyphenoxy)Ethyl]-3,10-Diazabicyclo[4.3.1]Decan-2-One, PDB code: 4w9p 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 / 1.50
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 73.179, 50.674, 69.228, 90.00, 115.65, 90.00
R / Rfree (%) 17.1 / 20.8

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-[(1S)-1,2-Dihydroxyethyl]-3-[2-(3,4- Dimethoxyphenoxy)Ethyl]-3,10-Diazabicyclo[4.3.1]Decan-2-One (pdb code 4w9p). 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-[(1S)-1,2-Dihydroxyethyl]-3-[2-(3,4- Dimethoxyphenoxy)Ethyl]-3,10-Diazabicyclo[4.3.1]Decan-2-One, PDB code: 4w9p:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4w9p

Go back to Chlorine Binding Sites List in 4w9p
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-[(1S)-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-[(1S)-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:18.4
occ:1.00
 CLA A:3JR201 0.0 18.4 1.0
CBB A:3JR201 1.7 13.5 1.0
CAN A:3JR201 2.6 12.3 1.0
CAL A:3JR201 2.6 14.6 1.0
OG A:SER118 3.2 13.0 1.0
O A:HOH421 3.2 20.5 1.0
CB A:SER118 3.4 13.6 1.0
O E:HOH414 3.6 30.2 1.0
O E:HOH402 3.7 19.6 1.0
CZ A:TYR113 3.8 11.2 1.0
OH A:TYR113 3.8 11.8 1.0
CE1 A:TYR113 3.8 10.5 1.0
CBC A:3JR201 3.9 15.6 1.0
CBG A:3JR201 3.9 11.6 1.0
CG1 A:ILE122 4.0 15.5 1.0
CAA E:3JR201 4.3 10.8 1.0
CE2 A:TYR113 4.4 10.2 1.0
CAO A:3JR201 4.4 13.5 1.0
O A:HOH389 4.4 19.9 1.0
CD1 A:TYR113 4.5 10.4 1.0
O A:SER118 4.5 14.0 1.0
CA A:SER118 4.8 13.5 1.0
CD1 A:ILE122 4.9 15.9 1.0
CD2 A:TYR113 5.0 9.9 1.0

Chlorine binding site 2 out of 4 in 4w9p

Go back to Chlorine Binding Sites List in 4w9p
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-[(1S)-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-[(1S)-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:21.8
occ:1.00
 CLB A:3JR201 0.0 21.8 1.0
CBC A:3JR201 1.7 15.6 1.0
CAO A:3JR201 2.7 13.5 1.0
CAL A:3JR201 2.7 14.6 1.0
CG A:ASP68 3.6 15.8 1.0
CB A:ASP68 3.6 14.2 1.0
O A:HOH406 3.6 20.1 1.0
O A:PHE67 3.7 15.3 1.0
OD2 A:ASP68 3.7 16.9 1.0
O A:HOH433 3.7 28.1 1.0
CG A:LYS121 3.9 23.5 1.0
CBB A:3JR201 3.9 13.5 1.0
OD1 A:ASP68 3.9 19.4 1.0
CBG A:3JR201 4.0 11.6 1.0
OAF A:3JR201 4.0 22.9 1.0
CB A:LYS121 4.1 20.4 1.0
CAN A:3JR201 4.4 12.3 1.0
CAP A:3JR201 4.4 15.5 1.0
C A:PHE67 4.6 13.3 1.0
CD1 A:PHE67 4.6 12.3 1.0
CE A:LYS121 4.7 33.2 1.0
CA A:ASP68 4.7 13.1 1.0
CD A:LYS121 4.7 27.0 1.0
O E:HOH402 4.7 19.6 1.0
O A:HOH389 4.9 19.9 1.0

Chlorine binding site 3 out of 4 in 4w9p

Go back to Chlorine Binding Sites List in 4w9p
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-[(1S)-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-[(1S)-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:14.1
occ:1.00
 CLA E:3JR201 0.0 14.1 1.0
CBB E:3JR201 1.7 13.0 1.0
CAN E:3JR201 2.7 11.9 1.0
CAL E:3JR201 2.7 13.8 1.0
OG E:SER118 3.1 13.3 1.0
O E:HOH413 3.2 21.9 1.0
O A:HOH419 3.4 17.1 1.0
CB E:SER118 3.5 11.5 1.0
CG1 E:ILE122 3.8 13.3 1.0
CZ E:TYR113 4.0 9.4 1.0
CBC E:3JR201 4.0 12.9 1.0
CBG E:3JR201 4.0 11.7 1.0
OH E:TYR113 4.0 9.4 1.0
CE1 E:TYR113 4.1 9.2 1.0
O E:HOH378 4.2 18.0 1.0
O E:SER118 4.2 10.9 1.0
O E:HOH388 4.4 16.7 1.0
CE2 E:TYR113 4.5 9.7 1.0
CAO E:3JR201 4.5 13.1 1.0
CA E:SER118 4.7 11.0 1.0
CD1 E:TYR113 4.8 9.9 1.0
CD1 E:ILE122 4.8 14.1 1.0
CB E:ILE122 4.8 11.5 1.0
C E:SER118 4.9 11.6 1.0
CAA A:3JR201 4.9 10.4 1.0
O E:HOH403 4.9 28.9 1.0

Chlorine binding site 4 out of 4 in 4w9p

Go back to Chlorine Binding Sites List in 4w9p
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-[(1S)-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-[(1S)-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:17.7
occ:1.00
 CLB E:3JR201 0.0 17.7 1.0
CBC E:3JR201 1.7 12.9 1.0
CAO E:3JR201 2.6 13.1 1.0
CAL E:3JR201 2.7 13.8 1.0
CG E:ASP68 3.4 14.4 1.0
O E:HOH395 3.5 14.5 1.0
O E:HOH431 3.5 22.7 1.0
OD2 E:ASP68 3.5 16.4 1.0
CB E:ASP68 3.6 13.7 1.0
O E:HOH421 3.7 30.0 1.0
OD1 E:ASP68 3.7 15.9 1.0
O A:HOH425 3.9 21.0 1.0
CBG E:3JR201 3.9 11.7 1.0
CBB E:3JR201 4.0 13.0 1.0
CG E:LYS121 4.0 18.7 1.0
CD E:LYS121 4.1 21.7 1.0
O E:PHE67 4.1 13.3 1.0
CE E:LYS121 4.2 24.2 1.0
CAN E:3JR201 4.4 11.9 1.0
OAG E:3JR201 4.5 14.9 1.0
O E:HOH403 4.5 28.9 1.0
CB E:LYS121 4.5 16.9 1.0
CD1 E:PHE67 4.7 14.5 1.0
NZ E:LYS121 4.8 27.2 1.0
CA E:ASP68 4.8 12.5 1.0
O E:HOH388 4.8 16.7 1.0
C E:PHE67 5.0 12.4 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 02:44:50 2024

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