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Chlorine in PDB 8chp: The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((S)-(3,5- Dichlorophenyl)Sulfinyl)-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)Sulfinyl)-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)Sulfinyl)-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)Sulfinyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,10- Diazabicyclo[4.3.1]Decan-2-One, PDB code: 8chp 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) 28.76 / 1.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.306, 54.452, 56.405, 90, 90, 90
R / Rfree (%) 17.5 / 18.7

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

Chlorine binding site 1 out of 2 in 8chp

Go back to Chlorine Binding Sites List in 8chp
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)Sulfinyl)-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)Sulfinyl)-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:19.3
occ:0.70
 CLAA A:UT6201 0.0 19.3 0.7
CAB A:UT6201 1.7 16.2 0.7
OG A:SER108 2.6 25.0 1.0
CAC A:UT6201 2.7 14.8 0.7
CAH A:UT6201 2.8 16.5 0.7
HAC A:UT6201 2.8 14.9 0.7
HAH A:UT6201 2.9 17.3 0.7
HB3 A:SER108 3.0 19.1 1.0
HAX A:UT6201 3.0 17.9 0.7
CB A:SER108 3.3 19.3 1.0
CAX A:UT6201 3.7 17.9 0.7
HB2 A:SER108 3.9 19.1 1.0
HD12 A:ILE112 3.9 16.2 1.0
CAD A:UT6201 4.0 14.8 0.7
CAF A:UT6201 4.0 16.5 0.7
HG A:SER108 4.0 10.0 0.0
HH A:TYR103 4.1 10.0 0.0
OH A:TYR103 4.1 15.9 1.0
O A:LEU109 4.1 31.0 1.0
HBB A:UT6201 4.2 15.8 0.7
NAW A:UT6201 4.2 16.4 0.7
CZ A:TYR103 4.3 14.7 1.0
HE1 A:TYR103 4.3 14.2 1.0
HD13 A:ILE112 4.4 16.0 1.0
CE1 A:TYR103 4.4 13.9 1.0
CAE A:UT6201 4.5 14.6 0.7
CA A:SER108 4.5 16.8 1.0
O A:SER108 4.5 17.7 1.0
CAY A:UT6201 4.5 19.4 0.7
C A:SER108 4.6 16.5 1.0
CD1 A:ILE112 4.6 16.4 1.0
HAY A:UT6201 4.7 19.9 0.7
HA A:SER108 4.9 17.3 1.0
CE2 A:TYR103 5.0 13.2 1.0

Chlorine binding site 2 out of 2 in 8chp

Go back to Chlorine Binding Sites List in 8chp
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)Sulfinyl)-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)Sulfinyl)-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:20.6
occ:0.70
 CLAG A:UT6201 0.0 20.6 0.7
CAF A:UT6201 1.7 16.5 0.7
CAH A:UT6201 2.6 16.5 0.7
CAE A:UT6201 2.7 14.6 0.7
O A:HOH416 2.7 30.7 1.0
HAH A:UT6201 2.8 17.3 0.7
HAE A:UT6201 2.9 14.7 0.7
HB2 A:ASP58 2.9 13.1 1.0
CG A:ASP58 3.3 14.6 1.0
OD2 A:ASP58 3.3 16.6 1.0
O A:HOH421 3.3 23.1 1.0
O A:PHE57 3.4 14.2 1.0
CB A:ASP58 3.5 13.1 1.0
OD1 A:ASP58 3.7 15.7 1.0
HD1 A:PHE57 3.7 14.4 1.0
CAB A:UT6201 3.9 16.2 0.7
CAD A:UT6201 4.0 14.8 0.7
HA A:ASP58 4.1 11.6 1.0
HB3 A:ASP58 4.3 12.4 1.0
C A:PHE57 4.4 10.9 1.0
CA A:ASP58 4.4 11.3 1.0
HBD A:UT6201 4.4 18.8 0.7
CAC A:UT6201 4.5 14.8 0.7
CD1 A:PHE57 4.6 14.7 1.0
HB2 A:PHE57 4.9 13.1 1.0
N A:ASP58 4.9 10.2 1.0
HH21 A:ARG63 4.9 14.3 1.0
HD2 A:PRO110 5.0 26.9 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 10:10:50 2025

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