Chlorine in PDB 8chr: The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((R)-(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-((R)-(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-((R)-(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-((R)-(3,5- Dichlorophenyl)Sulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,10- Diazabicyclo[4.3.1]Decan-2-One, PDB code: 8chr 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) 38.99 / 1.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.128, 54.222, 56.011, 90, 90, 90
R / Rfree (%) 15.9 / 19.2

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 2 in 8chr

Go back to Chlorine Binding Sites List in 8chr
Chlorine binding site 1 out of 2 in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((R)-(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-((R)-(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:23.8
occ:1.00
 CLBC A:UUI201 0.0 23.8 1.0
CAX A:UUI201 1.7 20.3 1.0
CAW A:UUI201 2.7 18.9 1.0
CAY A:UUI201 2.7 22.4 1.0
HAW A:UUI201 2.8 19.1 1.0
HB3 A:SER108 2.8 23.1 1.0
HAY A:UUI201 2.9 22.0 1.0
OG A:SER108 3.0 26.6 1.0
HAQ A:UUI201 3.1 23.2 1.0
CB A:SER108 3.4 23.0 1.0
O A:HOH303 3.4 42.5 1.0
HG12 A:ILE112 3.4 20.4 1.0
HG13 A:ILE112 3.6 20.5 1.0
HG A:SER108 3.6 26.0 0.0
O A:HOH408 3.6 32.0 1.0
O A:HOH474 3.8 56.9 1.0
CAQ A:UUI201 3.8 24.0 1.0
HB2 A:SER108 3.8 23.1 1.0
OH A:TYR103 3.9 18.0 1.0
HH A:TYR103 4.0 17.5 0.0
CAV A:UUI201 4.0 18.2 1.0
O A:HOH455 4.0 42.9 1.0
CG1 A:ILE112 4.0 20.8 1.0
CZ A:TYR103 4.0 17.3 1.0
CAZ A:UUI201 4.0 22.6 1.0
HB3 A:UUI201 4.2 18.2 1.0
NAP A:UUI201 4.2 19.8 1.0
CE1 A:TYR103 4.3 18.5 1.0
O A:SER108 4.3 25.0 1.0
HE1 A:TYR103 4.4 18.1 1.0
CE2 A:TYR103 4.5 16.6 1.0
CBA A:UUI201 4.5 21.2 1.0
HD13 A:ILE112 4.6 21.6 1.0
CA A:SER108 4.6 21.1 1.0
HE2 A:TYR103 4.7 16.6 1.0
C A:SER108 4.7 22.0 1.0
CAR A:UUI201 4.7 25.6 1.0
HB A:ILE112 4.8 18.4 1.0
CD1 A:ILE112 4.9 21.9 1.0
HAR A:UUI201 4.9 25.2 1.0

Chlorine binding site 2 out of 2 in 8chr

Go back to Chlorine Binding Sites List in 8chr
Chlorine binding site 2 out of 2 in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((R)-(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-((R)-(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:33.2
occ:1.00
 CLBB A:UUI201 0.0 33.2 1.0
CAZ A:UUI201 1.7 22.6 1.0
CAY A:UUI201 2.7 22.4 1.0
CBA A:UUI201 2.7 21.2 1.0
HAY A:UUI201 2.8 22.0 1.0
HBA A:UUI201 2.9 20.9 1.0
HB2 A:ASP58 3.0 17.6 1.0
O A:HOH389 3.4 31.4 1.0
CG A:ASP58 3.5 20.8 1.0
OD2 A:ASP58 3.6 23.3 1.0
CB A:ASP58 3.7 18.0 1.0
O A:HOH420 3.7 49.0 1.0
HD1 A:PHE57 3.8 17.5 1.0
OD1 A:ASP58 3.8 23.5 1.0
O A:PHE57 3.9 20.0 1.0
O A:HOH386 3.9 39.1 1.0
CAV A:UUI201 4.0 18.2 1.0
CAX A:UUI201 4.0 20.3 1.0
HB3 A:ASP58 4.2 18.1 1.0
HB3 A:LYS111 4.3 28.3 0.0
CAW A:UUI201 4.5 18.9 1.0
HB2 A:LYS111 4.7 28.6 1.0
CD1 A:PHE57 4.7 18.1 1.0
HA A:ASP58 4.7 15.5 1.0
CB A:LYS111 4.7 29.0 1.0
CA A:ASP58 4.8 15.7 1.0
C A:PHE57 4.8 17.1 1.0
HE1 A:PHE57 4.8 18.3 1.0
HH21 A:ARG63 4.9 21.8 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 07:56:34 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy