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

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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

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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: Tue Jul 30 07:55:30 2024

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