Chlorine in PDB 8chn: The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((S)-(3,5- Dichlorophenyl)Sulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,10- Diazabicyclo[4.3.1]Decan-2-One

Enzymatic activity of The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((S)-(3,5- Dichlorophenyl)Sulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-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-((S)-(3,5- Dichlorophenyl)Sulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-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-((S)-(3,5- Dichlorophenyl)Sulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,10- Diazabicyclo[4.3.1]Decan-2-One, PDB code: 8chn was solved by C.Meyners, P.L.Purder, F.Hausch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.95 / 0.99
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.22, 54.047, 56.085, 90, 90, 90
R / Rfree (%) 18.9 / 19.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((S)-(3,5- Dichlorophenyl)Sulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,10- Diazabicyclo[4.3.1]Decan-2-One (pdb code 8chn). 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-((S)-(3,5- Dichlorophenyl)Sulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,10- Diazabicyclo[4.3.1]Decan-2-One, PDB code: 8chn:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 8chn

Go back to Chlorine Binding Sites List in 8chn
Chlorine binding site 1 out of 2 in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((S)-(3,5- Dichlorophenyl)Sulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-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-((S)-(3,5- Dichlorophenyl)Sulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,10- Diazabicyclo[4.3.1]Decan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:25.5
occ:0.80
 CLBC A:UUI201 0.0 25.5 0.8
CAX A:UUI201 1.7 20.4 0.8
CAY A:UUI201 2.7 20.1 0.8
CAW A:UUI201 2.7 18.3 0.8
HAY A:UUI201 2.8 20.9 0.8
HAW A:UUI201 2.9 18.0 0.8
HB2 A:ASP58 2.9 17.9 1.0
O A:HOH377 3.4 28.1 1.0
OD2 A:ASP58 3.5 24.9 1.0
CG A:ASP58 3.5 20.9 1.0
O A:PHE57 3.6 17.3 1.0
CB A:ASP58 3.6 17.9 1.0
HD1 A:PHE57 3.8 18.7 1.0
CAZ A:UUI201 3.9 18.6 0.8
OD1 A:ASP58 4.0 26.7 1.0
CAV A:UUI201 4.0 17.4 0.8
HB3 A:ASP58 4.3 17.0 1.0
HA A:ASP58 4.4 15.5 1.0
HB3 A:LYS111 4.4 10.0 0.0
CBA A:UUI201 4.5 18.3 0.8
C A:PHE57 4.6 14.8 1.0
CA A:ASP58 4.6 14.8 1.0
HB2 A:LYS111 4.6 27.3 1.0
CD1 A:PHE57 4.7 18.2 1.0
CB A:LYS111 4.8 28.5 1.0
HH21 A:ARG63 4.9 18.7 1.0
HB2 A:PHE57 5.0 16.8 1.0

Chlorine binding site 2 out of 2 in 8chn

Go back to Chlorine Binding Sites List in 8chn
Chlorine binding site 2 out of 2 in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((S)-(3,5- Dichlorophenyl)Sulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-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-((S)-(3,5- Dichlorophenyl)Sulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,10- Diazabicyclo[4.3.1]Decan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:21.7
occ:0.80
 CLBB A:UUI201 0.0 21.7 0.8
CAZ A:UUI201 1.7 18.6 0.8
CBA A:UUI201 2.7 18.3 0.8
CAY A:UUI201 2.7 20.1 0.8
HBA A:UUI201 2.8 18.0 0.8
HAY A:UUI201 2.9 20.9 0.8
OG A:SER108 2.9 26.0 1.0
HB3 A:SER108 3.0 22.1 1.0
HAQ A:UUI201 3.1 22.0 0.8
HG A:SER108 3.4 10.0 0.0
CB A:SER108 3.5 22.4 1.0
HG13 A:ILE112 3.7 20.1 1.0
CAQ A:UUI201 3.7 22.0 0.8
O A:HOH421 3.7 32.0 1.0
HG12 A:ILE112 3.8 20.7 1.0
CAV A:UUI201 4.0 17.4 0.8
HB2 A:SER108 4.0 22.4 1.0
CAX A:UUI201 4.0 20.4 0.8
HH A:TYR103 4.1 10.0 0.0
OH A:TYR103 4.1 19.1 1.0
CG1 A:ILE112 4.2 20.2 1.0
HAK A:UUI201 4.2 18.0 0.8
NAP A:UUI201 4.2 20.7 0.8
CZ A:TYR103 4.3 18.9 1.0
O A:SER108 4.3 22.4 1.0
CAR A:UUI201 4.5 23.7 0.8
CAW A:UUI201 4.5 18.3 0.8
HE1 A:TYR103 4.5 19.6 1.0
CE1 A:TYR103 4.5 19.3 1.0
HAR A:UUI201 4.6 24.4 0.8
CA A:SER108 4.7 22.1 1.0
C A:SER108 4.7 22.9 1.0
HD13 A:ILE112 4.8 20.2 1.0
CE2 A:TYR103 4.8 16.6 1.0
HB A:ILE112 5.0 19.4 1.0

Reference:

P.L.Purder, C.Meyners, W.O.Sugiarto, J.Kolos, F.Lohr, J.Gebel, T.Nehls, V.Dotsch, F.Lermyte, F.Hausch. Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues Jacs Au 2023.
ISSN: ESSN 2691-3704
DOI: 10.1021/JACSAU.3C00241
Page generated: Tue Jul 30 07:56:03 2024

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