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Chlorine in PDB 8chq: The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((S)-3,5- Dichloro-N-Methylphenylsulfonimidoyl)-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- Dichloro-N-Methylphenylsulfonimidoyl)-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- Dichloro-N-Methylphenylsulfonimidoyl)-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- Dichloro-N-Methylphenylsulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl- 3,10-Diazabicyclo[4.3.1]Decan-2-One, PDB code: 8chq 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) 39.36 / 1.01
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.35, 54.651, 56.65, 90, 90, 90
R / Rfree (%) 14.9 / 16.6

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- Dichloro-N-Methylphenylsulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl- 3,10-Diazabicyclo[4.3.1]Decan-2-One (pdb code 8chq). 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- Dichloro-N-Methylphenylsulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl- 3,10-Diazabicyclo[4.3.1]Decan-2-One, PDB code: 8chq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 8chq

Go back to Chlorine Binding Sites List in 8chq
Chlorine binding site 1 out of 2 in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((S)-3,5- Dichloro-N-Methylphenylsulfonimidoyl)-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- Dichloro-N-Methylphenylsulfonimidoyl)-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:19.6
occ:0.80
 CLBB A:UMR201 0.0 19.6 0.8
CBA A:UMR201 1.7 17.5 0.8
OG A:SER108 2.3 27.0 1.0
HG A:SER108 2.5 27.7 0.0
CAZ A:UMR201 2.7 15.9 0.8
CBC A:UMR201 2.7 18.1 0.8
HAZ A:UMR201 2.8 16.2 0.8
HBC A:UMR201 2.9 18.0 0.8
HAQ A:UMR201 3.2 20.4 0.8
O A:HOH367 3.4 34.1 1.0
CB A:SER108 3.4 24.4 1.0
HB3 A:SER108 3.4 25.0 1.0
HD12 A:ILE112 3.6 77.9 1.0
O A:HOH479 3.6 32.4 1.0
O A:HOH345 3.7 35.3 1.0
O A:HOH503 3.7 36.0 1.0
HB2 A:SER108 3.7 24.6 1.0
CAQ A:UMR201 3.8 20.2 0.8
HH A:TYR103 3.9 23.1 0.0
OH A:TYR103 3.9 22.6 1.0
CAY A:UMR201 4.0 16.0 0.8
CBD A:UMR201 4.0 18.1 0.8
CZ A:TYR103 4.1 19.9 1.0
HAU A:UMR201 4.1 16.7 0.8
NAP A:UMR201 4.2 19.1 0.8
HE1 A:TYR103 4.3 20.0 1.0
CE1 A:TYR103 4.3 20.5 1.0
CBF A:UMR201 4.5 16.5 0.8
CD1 A:ILE112 4.5 77.7 1.0
HAX A:UMR201 4.5 22.4 0.8
CA A:SER108 4.6 23.1 1.0
HD13 A:ILE112 4.6 83.9 1.0
O A:HOH451 4.6 42.1 1.0
CAR A:UMR201 4.7 21.9 0.8
O A:SER108 4.7 26.6 1.0
CE2 A:TYR103 4.8 19.0 1.0
C A:SER108 4.8 29.4 1.0
HAR A:UMR201 4.8 21.8 0.8
HA A:SER108 4.9 23.5 1.0
O A:HOH516 5.0 36.3 1.0
HD11 A:ILE112 5.0 84.6 1.0

Chlorine binding site 2 out of 2 in 8chq

Go back to Chlorine Binding Sites List in 8chq
Chlorine binding site 2 out of 2 in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((S)-3,5- Dichloro-N-Methylphenylsulfonimidoyl)-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- Dichloro-N-Methylphenylsulfonimidoyl)-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:22.9
occ:0.80
 CLBE A:UMR201 0.0 22.9 0.8
CBD A:UMR201 1.7 18.1 0.8
CBC A:UMR201 2.7 18.1 0.8
CBF A:UMR201 2.7 16.5 0.8
HBC A:UMR201 2.8 18.0 0.8
HBF A:UMR201 2.9 16.6 0.8
HB2 A:ASP58 2.9 15.8 1.0
OD2 A:ASP58 3.4 21.9 1.0
CG A:ASP58 3.4 18.7 1.0
O A:HOH416 3.4 23.9 1.0
O A:PHE57 3.5 16.0 1.0
CB A:ASP58 3.6 15.8 1.0
O A:HOH516 3.7 36.3 1.0
HD1 A:PHE57 3.8 17.4 1.0
OD1 A:ASP58 3.8 21.2 1.0
CBA A:UMR201 3.9 17.5 0.8
CAY A:UMR201 4.0 16.0 0.8
HAX A:UMR201 4.3 22.4 0.8
HA A:ASP58 4.3 13.7 1.0
HB3 A:ASP58 4.3 15.8 1.0
C A:PHE57 4.4 14.1 1.0
CAZ A:UMR201 4.5 15.9 0.8
CA A:ASP58 4.5 13.9 1.0
CD1 A:PHE57 4.7 18.1 1.0
HB5 A:UMR201 4.7 22.6 0.8
CAX A:UMR201 4.8 23.1 0.8
HH21 A:ARG63 4.9 17.6 1.0
HB2 A:PHE57 4.9 15.4 1.0
N A:ASP58 4.9 12.8 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: Sun Jul 13 10:10:58 2025

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