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Chlorine in PDB 7apt: The FK1 Domain of FKBP51 in Complex with ((1S,5S,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Acetic Acid

Enzymatic activity of The FK1 Domain of FKBP51 in Complex with ((1S,5S,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Acetic Acid

All present enzymatic activity of The FK1 Domain of FKBP51 in Complex with ((1S,5S,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Acetic Acid:
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)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Acetic Acid, PDB code: 7apt was solved by M.J.Kolos, S.Pomplun, B.Riess, P.Purder, M.A.Voll, S.Merz, A.Bracher, C.Meyners, V.Krewald, F.Hausch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.62 / 1.13
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 41.92, 54.55, 56.28, 90, 90, 90
R / Rfree (%) 16.7 / 21.6

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)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Acetic Acid (pdb code 7apt). 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)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Acetic Acid, PDB code: 7apt:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7apt

Go back to Chlorine Binding Sites List in 7apt
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)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Acetic Acid


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)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:23.8
occ:0.70
 CL1 A:RRZ201 0.0 23.8 0.7
C15 A:RRZ201 1.7 21.3 0.7
C14 A:RRZ201 2.6 19.9 0.7
C16 A:RRZ201 2.7 22.2 0.7
OG A:SER118 2.7 35.9 1.0
CB A:SER118 3.2 30.2 1.0
C17 A:RRZ201 3.9 21.4 0.7
C13 A:RRZ201 3.9 18.2 0.7
CG1 A:ILE122 4.0 25.3 1.0
OH A:TYR113 4.1 24.1 1.0
CZ A:TYR113 4.2 23.5 1.0
CE1 A:TYR113 4.3 23.4 1.0
O A:SER118 4.3 27.0 1.0
C18 A:RRZ201 4.4 20.7 0.7
O2 A:RRZ201 4.5 24.3 0.7
CA A:SER118 4.5 25.0 1.0
C A:SER118 4.6 25.1 1.0
CE2 A:TYR113 4.7 22.7 1.0
CD1 A:ILE122 4.9 27.5 1.0
CD1 A:TYR113 4.9 24.4 1.0

Chlorine binding site 2 out of 2 in 7apt

Go back to Chlorine Binding Sites List in 7apt
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)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Acetic Acid


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)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:26.6
occ:0.70
 CL2 A:RRZ201 0.0 26.6 0.7
C17 A:RRZ201 1.7 21.4 0.7
C16 A:RRZ201 2.7 22.2 0.7
C18 A:RRZ201 2.7 20.7 0.7
CD A:LYS121 3.4 51.9 1.0
O A:HOH411 3.4 41.4 1.0
OD2 A:ASP68 3.4 30.4 1.0
O A:PHE67 3.4 24.7 1.0
CG A:ASP68 3.4 26.4 1.0
NZ A:LYS121 3.6 56.5 1.0
CB A:ASP68 3.7 20.9 1.0
CE A:LYS121 3.9 51.6 1.0
OD1 A:ASP68 3.9 29.3 1.0
C15 A:RRZ201 3.9 21.3 0.7
C13 A:RRZ201 4.0 18.2 0.7
C A:PHE67 4.4 22.1 1.0
C1 A:RRZ201 4.5 28.2 0.7
C14 A:RRZ201 4.5 19.9 0.7
CD1 A:PHE67 4.5 20.6 1.0
CA A:ASP68 4.5 19.7 1.0
CG A:LYS121 4.6 53.6 1.0
N A:ASP68 5.0 19.9 1.0
CB A:LYS121 5.0 64.1 1.0

Reference:

M.J.Kolos, S.Pomplun, S.Jung, B.Riess, P.Purder, A.M.Voll, S.Merz, M.Gnatzy, T.Geiger, I.Quist-Lokken, J.Jatzlau, P.Kraus, T.Holien, A.Bracher, C.Meyners, P.Czodrowski, V.Krewald, F.Hausch. Picomolar Fkbp Inhibitors Enabled By A Single Water-Displacing Methyl Group in Bicyclic [4.3.1] Aza-Amides Chem Sci 2021.
ISSN: ESSN 2041-6539
Page generated: Mon Jul 29 18:39:28 2024

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