Atomistry » Chlorine » PDB 8c6t-8chn » 8chl
Atomistry »
  Chlorine »
    PDB 8c6t-8chn »
      8chl »

Chlorine in PDB 8chl: Human FKBP12 in Complex with (1S,5S,6R)-9-((3,5-Dichlorophenyl) Sulfonyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,9- Diazabicyclo[4.2.1]Nonan-2-One

Enzymatic activity of Human FKBP12 in Complex with (1S,5S,6R)-9-((3,5-Dichlorophenyl) Sulfonyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,9- Diazabicyclo[4.2.1]Nonan-2-One

All present enzymatic activity of Human FKBP12 in Complex with (1S,5S,6R)-9-((3,5-Dichlorophenyl) Sulfonyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,9- Diazabicyclo[4.2.1]Nonan-2-One:
5.2.1.8;

Protein crystallography data

The structure of Human FKBP12 in Complex with (1S,5S,6R)-9-((3,5-Dichlorophenyl) Sulfonyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,9- Diazabicyclo[4.2.1]Nonan-2-One, PDB code: 8chl 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) 35.32 / 1.40
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 70.582, 70.582, 84.263, 90, 90, 120
R / Rfree (%) 18.8 / 21.3

Other elements in 8chl:

The structure of Human FKBP12 in Complex with (1S,5S,6R)-9-((3,5-Dichlorophenyl) Sulfonyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,9- Diazabicyclo[4.2.1]Nonan-2-One also contains other interesting chemical elements:

Cadmium (Cd) 7 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human FKBP12 in Complex with (1S,5S,6R)-9-((3,5-Dichlorophenyl) Sulfonyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,9- Diazabicyclo[4.2.1]Nonan-2-One (pdb code 8chl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human FKBP12 in Complex with (1S,5S,6R)-9-((3,5-Dichlorophenyl) Sulfonyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,9- Diazabicyclo[4.2.1]Nonan-2-One, PDB code: 8chl:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 8chl

Go back to Chlorine Binding Sites List in 8chl
Chlorine binding site 1 out of 4 in the Human FKBP12 in Complex with (1S,5S,6R)-9-((3,5-Dichlorophenyl) Sulfonyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,9- Diazabicyclo[4.2.1]Nonan-2-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human FKBP12 in Complex with (1S,5S,6R)-9-((3,5-Dichlorophenyl) Sulfonyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,9- Diazabicyclo[4.2.1]Nonan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:16.3
occ:1.00
 CLAA A:USV201 0.0 16.3 1.0
CAB A:USV201 1.7 14.8 1.0
CAH A:USV201 2.7 14.9 1.0
CAC A:USV201 2.7 13.9 1.0
HAH A:USV201 2.8 14.8 1.0
HAC A:USV201 2.9 13.7 1.0
HAX A:USV201 2.9 14.1 1.0
HB2 A:HIS87 3.1 11.8 1.0
CG A:HIS87 3.3 12.1 1.0
HG23 A:ILE90 3.4 18.3 1.0
CB A:HIS87 3.5 11.9 1.0
HB3 A:HIS87 3.6 11.9 1.0
HG21 A:ILE90 3.6 18.2 1.0
HG12 A:ILE91 3.6 20.0 1.0
CD2 A:HIS87 3.6 13.8 1.0
CAX A:USV201 3.7 13.8 1.0
ND1 A:HIS87 3.8 13.3 1.0
HD2 A:HIS87 3.9 13.5 1.0
HB5 B:USV201 3.9 19.6 1.0
CG2 A:ILE90 3.9 18.6 1.0
CLAG B:USV201 3.9 21.1 1.0
CAD A:USV201 3.9 12.7 1.0
CAF A:USV201 4.0 13.8 1.0
HG13 A:ILE91 4.1 19.9 1.0
HD1 A:HIS87 4.1 13.2 0.0
NE2 A:HIS87 4.2 14.6 1.0
OH A:TYR82 4.2 12.1 1.0
CE1 A:HIS87 4.2 14.0 1.0
CZ A:TYR82 4.3 12.0 1.0
HG22 A:ILE90 4.3 18.3 1.0
NAW A:USV201 4.3 13.2 1.0
CG1 A:ILE91 4.3 21.9 1.0
HH A:TYR82 4.3 11.9 0.0
HD11 A:ILE90 4.4 22.3 1.0
CAE A:USV201 4.5 12.9 1.0
HBB A:USV201 4.5 11.1 1.0
CAY A:USV201 4.5 15.7 1.0
HAY A:USV201 4.5 15.1 1.0
CE2 A:TYR82 4.5 11.2 1.0
CE1 A:TYR82 4.6 11.3 1.0
HE2 A:TYR82 4.7 11.1 1.0
HE2 A:HIS87 4.7 14.6 0.0
CBE B:USV201 4.8 20.4 1.0
HE1 A:TYR82 4.8 11.7 1.0
HD13 A:ILE91 4.9 21.1 1.0
HE1 A:HIS87 4.9 14.1 1.0
HG12 A:ILE90 4.9 19.7 1.0
HBE B:USV201 4.9 19.4 1.0
HB A:ILE91 5.0 16.1 1.0
OD1 B:ASP37 5.0 15.4 1.0

Chlorine binding site 2 out of 4 in 8chl

Go back to Chlorine Binding Sites List in 8chl
Chlorine binding site 2 out of 4 in the Human FKBP12 in Complex with (1S,5S,6R)-9-((3,5-Dichlorophenyl) Sulfonyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,9- Diazabicyclo[4.2.1]Nonan-2-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human FKBP12 in Complex with (1S,5S,6R)-9-((3,5-Dichlorophenyl) Sulfonyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,9- Diazabicyclo[4.2.1]Nonan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:17.6
occ:1.00
 CLAG A:USV201 0.0 17.6 1.0
CAF A:USV201 1.8 13.8 1.0
CAE A:USV201 2.7 12.9 1.0
CAH A:USV201 2.8 14.9 1.0
HAE A:USV201 2.8 13.1 1.0
HAH A:USV201 2.9 14.8 1.0
HAH B:USV201 3.1 17.0 1.0
HD11 A:ILE90 3.3 22.3 1.0
CG A:ASP37 3.5 16.5 1.0
OD2 A:ASP37 3.5 18.9 1.0
HB2 A:ASP37 3.5 15.7 1.0
HD13 A:ILE90 3.5 22.3 1.0
OD1 A:ASP37 3.7 23.2 1.0
HB5 A:USV201 3.7 14.7 1.0
HE2 B:HIS87 3.7 26.6 0.0
CAH B:USV201 3.7 16.3 1.0
CLAA B:USV201 3.8 19.9 1.0
HBE A:USV201 3.8 14.4 1.0
CD1 A:ILE90 3.8 23.8 1.0
CBE A:USV201 3.9 15.2 1.0
NE2 B:HIS87 3.9 27.3 1.0
CAD A:USV201 4.0 12.7 1.0
CB A:ASP37 4.0 15.5 1.0
CAB A:USV201 4.0 14.8 1.0
CAB B:USV201 4.1 17.0 1.0
HD12 A:ILE90 4.1 22.5 1.0
CD2 B:HIS87 4.3 24.2 1.0
HD2 B:HIS87 4.4 24.6 1.0
HB3 A:ASP37 4.4 15.7 1.0
HBE B:USV201 4.5 19.4 1.0
CE1 B:HIS87 4.5 26.3 1.0
CAC A:USV201 4.5 13.9 1.0
HAX B:USV201 4.7 18.8 1.0
CAF B:USV201 4.7 17.4 1.0
HE1 B:HIS87 4.7 26.8 1.0
HAY B:USV201 4.7 19.2 1.0
HD1 A:PHE36 4.8 13.3 1.0
CBD A:USV201 4.8 12.9 1.0
HAM A:USV201 4.9 10.5 1.0
CAX B:USV201 4.9 19.1 1.0
CAY B:USV201 4.9 18.9 1.0
CG B:HIS87 5.0 23.2 1.0

Chlorine binding site 3 out of 4 in 8chl

Go back to Chlorine Binding Sites List in 8chl
Chlorine binding site 3 out of 4 in the Human FKBP12 in Complex with (1S,5S,6R)-9-((3,5-Dichlorophenyl) Sulfonyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,9- Diazabicyclo[4.2.1]Nonan-2-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human FKBP12 in Complex with (1S,5S,6R)-9-((3,5-Dichlorophenyl) Sulfonyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,9- Diazabicyclo[4.2.1]Nonan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:19.9
occ:1.00
 CLAA B:USV201 0.0 19.9 1.0
CAB B:USV201 1.8 17.0 1.0
CAH B:USV201 2.7 16.3 1.0
CAC B:USV201 2.7 15.5 1.0
HAH B:USV201 2.8 17.0 1.0
HAC B:USV201 2.8 15.5 1.0
HAX B:USV201 3.1 18.8 1.0
HB2 B:HIS87 3.3 19.7 1.0
HD12 B:ILE91 3.3 19.7 1.0
HD2 B:HIS87 3.4 24.6 1.0
CD2 B:HIS87 3.6 24.2 1.0
CG B:HIS87 3.7 23.2 1.0
HB3 B:HIS87 3.7 19.5 1.0
CB B:HIS87 3.7 19.4 1.0
CLAG A:USV201 3.8 17.6 1.0
CAX B:USV201 3.9 19.1 1.0
CAD B:USV201 4.0 14.3 1.0
CAF B:USV201 4.0 17.4 1.0
HD13 B:ILE91 4.0 19.4 1.0
CD1 B:ILE91 4.1 19.6 1.0
OH B:TYR82 4.1 15.2 1.0
CZ B:TYR82 4.1 14.7 1.0
HH B:TYR82 4.2 15.0 0.0
HG21 B:ILE90 4.3 23.7 1.0
CE1 B:TYR82 4.3 15.3 1.0
NE2 B:HIS87 4.4 27.3 1.0
HBB B:USV201 4.4 14.6 1.0
HG23 B:ILE90 4.4 24.2 1.0
NAW B:USV201 4.4 18.5 1.0
HE1 B:TYR82 4.4 15.7 1.0
CAE B:USV201 4.5 15.3 1.0
ND1 B:HIS87 4.5 26.6 1.0
CE2 B:TYR82 4.6 13.0 1.0
HD11 B:ILE91 4.7 19.4 1.0
HB B:ILE91 4.7 18.5 1.0
CG2 B:ILE90 4.8 24.3 1.0
HE2 B:TYR82 4.8 13.3 1.0
HE2 B:HIS87 4.8 26.6 0.0
HBE B:USV201 4.8 19.4 1.0
HG13 B:ILE91 4.9 19.1 1.0
CAY B:USV201 4.9 18.9 1.0
CE1 B:HIS87 4.9 26.3 1.0
HD1 B:HIS87 5.0 25.7 0.0
CD1 B:TYR82 5.0 16.1 1.0

Chlorine binding site 4 out of 4 in 8chl

Go back to Chlorine Binding Sites List in 8chl
Chlorine binding site 4 out of 4 in the Human FKBP12 in Complex with (1S,5S,6R)-9-((3,5-Dichlorophenyl) Sulfonyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,9- Diazabicyclo[4.2.1]Nonan-2-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human FKBP12 in Complex with (1S,5S,6R)-9-((3,5-Dichlorophenyl) Sulfonyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,9- Diazabicyclo[4.2.1]Nonan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:21.1
occ:1.00
 CLAG B:USV201 0.0 21.1 1.0
CAF B:USV201 1.7 17.4 1.0
CAH B:USV201 2.7 16.3 1.0
CAE B:USV201 2.7 15.3 1.0
HAH A:USV201 2.8 14.8 1.0
HAE B:USV201 2.9 15.4 1.0
HAH B:USV201 2.9 17.0 1.0
HB2 B:ASP37 3.1 14.0 1.0
HG23 A:ILE90 3.3 18.3 1.0
CG B:ASP37 3.3 14.8 1.0
HD11 B:ILE90 3.3 24.5 1.0
HD13 B:ILE90 3.4 24.2 1.0
OD1 B:ASP37 3.5 15.4 1.0
OD2 B:ASP37 3.5 16.9 1.0
CB B:ASP37 3.7 14.0 1.0
CD1 B:ILE90 3.8 24.2 1.0
CAH A:USV201 3.9 14.9 1.0
HBE B:USV201 3.9 19.4 1.0
CLAA A:USV201 3.9 16.3 1.0
CAB B:USV201 4.0 17.0 1.0
CAD B:USV201 4.0 14.3 1.0
HB3 B:ASP37 4.1 13.8 1.0
HG22 A:ILE90 4.1 18.3 1.0
CG2 A:ILE90 4.1 18.6 1.0
HB3 A:HIS87 4.1 11.9 1.0
HD11 A:ILE90 4.2 22.3 1.0
HD1 A:HIS87 4.2 13.2 0.0
HB5 B:USV201 4.3 19.6 1.0
HD1 B:PHE36 4.3 13.5 1.0
HD12 B:ILE90 4.4 24.5 1.0
CBE B:USV201 4.4 20.4 1.0
CAB A:USV201 4.4 14.8 1.0
CAC B:USV201 4.5 15.5 1.0
HE1 B:PHE36 4.6 13.4 1.0
HG21 A:ILE90 4.7 18.2 1.0
ND1 A:HIS87 4.7 13.3 1.0
HB A:ILE90 4.7 17.8 1.0
HG12 B:ILE90 4.8 23.9 1.0
HG23 B:ILE90 4.8 24.2 1.0
O B:PHE36 4.9 17.3 1.0
CAF A:USV201 4.9 13.8 1.0
CB A:HIS87 4.9 11.9 1.0
O B:HOH328 5.0 18.6 1.0
CG1 B:ILE90 5.0 24.6 1.0
HA B:ASP37 5.0 13.7 1.0
CA B:ASP37 5.0 13.2 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: Thu Dec 28 03:08:26 2023

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy