Atomistry » Chlorine » PDB 8ccc-8ckt » 8chp
Atomistry »
  Chlorine »
    PDB 8ccc-8ckt »
      8chp »

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

Last articles

Mg in 3DKC
Mg in 3DJB
Mg in 3DK5
Mg in 3DIN
Mg in 3DJ4
Mg in 3DHF
Mg in 3DHD
Mg in 3DIL
Mg in 3DGG
Mg in 3DG7
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy