Chlorine in PDB 8chi: Human FKBP12 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 Human FKBP12 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 Human FKBP12 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 Human FKBP12 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: 8chi 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) 47.44 / 1.70
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 69.361, 69.361, 129.848, 90, 90, 90
R / Rfree (%) 17.8 / 21.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human FKBP12 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 8chi). 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)-10-((S)-3,5-Dichloro-N- Methylphenylsulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,10- Diazabicyclo[4.3.1]Decan-2-One, PDB code: 8chi:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 8chi

Go back to Chlorine Binding Sites List in 8chi
Chlorine binding site 1 out of 4 in the Human FKBP12 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 Human FKBP12 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:33.4
occ:1.00
 CLBB A:UMR201 0.0 33.4 1.0
CBA A:UMR201 1.8 26.8 1.0
CAZ A:UMR201 2.7 23.6 1.0
CBC A:UMR201 2.8 24.6 1.0
HAZ A:UMR201 2.8 23.4 1.0
HBC A:UMR201 3.0 25.4 1.0
OD2 A:ASP37 3.3 30.4 1.0
HH21 A:ARG42 3.3 33.7 1.0
CG A:ASP37 3.4 31.3 1.0
OD1 A:ASP37 3.5 27.8 1.0
HH11 A:ARG42 3.5 40.7 1.0
HB5 A:UMR201 3.6 22.6 1.0
NH1 A:ARG42 3.8 42.3 1.0
NH2 A:ARG42 3.8 32.0 1.0
CAX A:UMR201 3.9 23.5 1.0
CZ A:ARG42 4.0 37.5 1.0
HAX A:UMR201 4.0 22.5 1.0
HH A:TYR26 4.0 19.9 0.0
CAY A:UMR201 4.1 20.0 1.0
CBD A:UMR201 4.1 26.5 1.0
OH A:TYR26 4.2 19.9 1.0
HH12 A:ARG42 4.2 40.8 1.0
HAF A:UMR201 4.4 17.4 1.0
HB2 A:ASP37 4.5 26.1 1.0
HH22 A:ARG42 4.5 33.6 1.0
CB A:ASP37 4.6 25.7 1.0
CBF A:UMR201 4.6 19.8 1.0
CAW A:UMR201 4.7 20.5 1.0
O A:HOH394 4.8 38.2 1.0
HD11 A:ILE90 4.8 28.2 1.0
HB3 A:ASP37 4.8 26.1 1.0
HD13 A:ILE90 4.8 28.2 1.0
NE A:ARG42 4.9 35.7 1.0
O A:HOH301 4.9 37.9 1.0
HD12 A:ILE90 4.9 28.2 1.0

Chlorine binding site 2 out of 4 in 8chi

Go back to Chlorine Binding Sites List in 8chi
Chlorine binding site 2 out of 4 in the Human FKBP12 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 Human FKBP12 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:26.6
occ:1.00
 CLBE A:UMR201 0.0 26.6 1.0
CBD A:UMR201 1.6 26.5 1.0
CBF A:UMR201 2.6 19.8 1.0
CBC A:UMR201 2.7 24.6 1.0
HBF A:UMR201 2.7 21.2 1.0
HBC A:UMR201 2.9 25.4 1.0
HE2 A:HIS87 3.2 21.5 0.0
HD2 A:HIS87 3.4 21.1 1.0
NE2 A:HIS87 3.5 21.6 1.0
CD2 A:HIS87 3.7 21.7 1.0
HAU A:UMR201 3.8 17.3 1.0
HAS A:UMR201 3.8 23.2 1.0
CAY A:UMR201 3.9 20.0 1.0
CBA A:UMR201 3.9 26.8 1.0
CAS A:UMR201 3.9 23.2 1.0
HG23 A:ILE90 4.0 24.8 1.0
HD11 A:ILE90 4.3 28.2 1.0
CAT A:UMR201 4.3 23.5 1.0
CAR A:UMR201 4.4 23.3 1.0
CAZ A:UMR201 4.4 23.6 1.0
HAT A:UMR201 4.5 22.7 1.0
CE1 A:HIS87 4.5 19.9 1.0
HAR A:UMR201 4.6 23.7 1.0
HB4 A:UMR201 4.6 17.4 1.0
CAU A:UMR201 4.6 17.1 1.0
CG A:HIS87 4.6 19.3 1.0
OH A:TYR82 4.9 19.4 1.0
HE1 A:HIS87 4.9 20.4 1.0
CG2 A:ILE90 4.9 25.0 1.0
CAO A:UMR201 5.0 20.9 1.0

Chlorine binding site 3 out of 4 in 8chi

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Chlorine binding site 3 out of 4 in the Human FKBP12 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 3 of Human FKBP12 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
B:Cl201

b:21.0
occ:1.00
 CLBB B:UMR201 0.0 21.0 1.0
CBA B:UMR201 1.7 18.4 1.0
CBC B:UMR201 2.6 20.3 1.0
CAZ B:UMR201 2.6 16.1 1.0
HAZ B:UMR201 2.8 16.9 1.0
HBC B:UMR201 2.8 20.0 1.0
HB2 B:ASP37 2.9 19.3 1.0
HH22 A:ARG57 3.0 12.6 0.5
HG23 B:ILE90 3.1 18.1 1.0
HB2 A:ASP79 3.1 18.5 1.0
O B:HOH349 3.2 24.5 1.0
O A:ASP79 3.2 20.9 1.0
CG B:ASP37 3.4 19.9 1.0
HD12 B:ILE90 3.5 20.7 1.0
HG13 B:ILE90 3.5 20.0 1.0
NH2 A:ARG57 3.6 11.3 0.5
CB B:ASP37 3.6 19.7 1.0
OD2 B:ASP37 3.6 23.1 1.0
HA A:ASP79 3.6 17.9 1.0
HH21 A:ARG57 3.7 12.6 0.5
OD1 B:ASP37 3.7 20.7 1.0
CB A:ASP79 3.9 18.6 1.0
CBD B:UMR201 3.9 20.8 1.0
O A:HOH351 3.9 22.4 1.0
CAY B:UMR201 3.9 16.7 1.0
CG2 B:ILE90 4.0 18.2 1.0
HB3 B:ASP37 4.0 19.3 1.0
CA A:ASP79 4.1 17.4 1.0
HB3 A:ASP79 4.1 18.5 1.0
C A:ASP79 4.1 18.5 1.0
HD1 B:PHE36 4.1 19.1 1.0
CD1 B:ILE90 4.2 20.8 1.0
CG1 B:ILE90 4.2 20.6 1.0
O B:PHE36 4.2 19.9 1.0
O A:HOH333 4.4 26.4 1.0
HG21 B:ILE90 4.4 18.1 1.0
CBF B:UMR201 4.4 18.7 1.0
HD13 B:ILE90 4.5 20.7 1.0
HG22 B:ILE90 4.5 18.1 1.0
CZ A:ARG57 4.6 16.0 0.5
CB B:ILE90 4.6 17.8 1.0
HE A:ARG57 4.7 16.8 0.5
CA B:ASP37 4.8 17.7 1.0
HAX B:UMR201 4.9 23.4 1.0
HA B:ASP37 4.9 18.4 1.0
HB B:ILE90 4.9 18.4 1.0
CD1 B:PHE36 5.0 19.0 1.0
HD11 B:ILE90 5.0 20.7 1.0

Chlorine binding site 4 out of 4 in 8chi

Go back to Chlorine Binding Sites List in 8chi
Chlorine binding site 4 out of 4 in the Human FKBP12 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 4 of Human FKBP12 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
B:Cl201

b:24.4
occ:1.00
 CLBE B:UMR201 0.0 24.4 1.0
CBD B:UMR201 1.8 20.8 1.0
CBF B:UMR201 2.7 18.7 1.0
CBC B:UMR201 2.8 20.3 1.0
HBF B:UMR201 2.8 18.7 1.0
HBC B:UMR201 2.9 20.0 1.0
HAQ B:UMR201 3.1 19.9 1.0
HD3 A:ARG57 3.3 17.1 0.5
HG3 A:ARG57 3.3 23.6 0.5
CG B:HIS87 3.3 20.0 1.0
HB3 B:HIS87 3.4 17.7 1.0
CD2 B:HIS87 3.6 22.0 1.0
HD2 A:ARG57 3.6 24.3 0.5
CAQ B:UMR201 3.6 19.4 1.0
ND1 B:HIS87 3.7 18.6 1.0
HE A:ARG57 3.7 16.8 0.5
CB B:HIS87 3.8 16.8 1.0
O A:HOH333 3.8 26.4 1.0
HD1 B:HIS87 3.8 24.6 0.0
HB2 B:HIS87 3.9 17.7 1.0
HD2 B:HIS87 3.9 21.3 1.0
NE A:ARG57 3.9 16.7 0.5
HH B:TYR82 3.9 19.2 0.0
NE2 B:HIS87 3.9 21.2 1.0
HB B:ILE90 4.0 18.4 1.0
CBA B:UMR201 4.0 18.4 1.0
CAY B:UMR201 4.0 16.7 1.0
CE1 B:HIS87 4.0 22.5 1.0
CD A:ARG57 4.0 17.8 0.5
OH B:TYR82 4.0 19.1 1.0
HAU B:UMR201 4.1 19.3 1.0
HB2 A:ARG57 4.1 15.8 0.5
NAP B:UMR201 4.1 19.9 1.0
HE2 B:HIS87 4.1 24.9 0.0
CG A:ARG57 4.1 24.5 0.5
HG13 B:ILE90 4.2 20.0 1.0
CZ B:TYR82 4.3 18.8 1.0
HE1 B:TYR82 4.3 19.1 1.0
CD A:ARG57 4.3 24.5 0.5
CE1 B:TYR82 4.4 19.1 1.0
HG12 B:ILE91 4.4 18.3 1.0
CAZ B:UMR201 4.5 16.1 1.0
CAR B:UMR201 4.5 20.8 1.0
HD2 A:ARG57 4.5 17.1 0.5
HG2 A:ARG57 4.5 23.6 0.5
HE1 B:HIS87 4.6 21.1 1.0
CZ A:ARG57 4.6 16.0 0.5
HG13 B:ILE91 4.6 18.4 1.0
HAC B:UMR201 4.6 19.5 1.0
HAR B:UMR201 4.7 20.8 1.0
HD3 A:ARG57 4.8 24.3 0.5
CB B:ILE90 4.8 17.8 1.0
HH22 A:ARG57 4.8 20.7 0.5
CG1 B:ILE90 4.9 20.6 1.0
CE2 B:TYR82 4.9 17.4 1.0
HH22 A:ARG57 4.9 12.6 0.5
HG23 B:ILE90 4.9 18.1 1.0
CB A:ARG57 5.0 15.4 0.5
CG1 B:ILE91 5.0 18.3 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 07:54:56 2024

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