Chlorine in PDB 8chk: Human FKBP12 in Complex with (1S,5S,6R)-10-((S)-(3,5-Dichlorophenyl) Sulfonimidoyl)-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-Dichlorophenyl) Sulfonimidoyl)-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-Dichlorophenyl) Sulfonimidoyl)-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-Dichlorophenyl) Sulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,10- Diazabicyclo[4.3.1]Decan-2-One, PDB code: 8chk 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) 49.17 / 1.55
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 44.874, 53.416, 124.974, 90, 90, 90
R / Rfree (%) 19.7 / 23.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human FKBP12 in Complex with (1S,5S,6R)-10-((S)-(3,5-Dichlorophenyl) Sulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,10- Diazabicyclo[4.3.1]Decan-2-One (pdb code 8chk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Human FKBP12 in Complex with (1S,5S,6R)-10-((S)-(3,5-Dichlorophenyl) Sulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,10- Diazabicyclo[4.3.1]Decan-2-One, PDB code: 8chk:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 8chk

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Chlorine binding site 1 out of 6 in the Human FKBP12 in Complex with (1S,5S,6R)-10-((S)-(3,5-Dichlorophenyl) Sulfonimidoyl)-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-Dichlorophenyl) Sulfonimidoyl)-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:48.8
occ:1.00
 CLBC A:UUI201 0.0 48.8 1.0
CAX A:UUI201 1.8 34.7 1.0
CAW A:UUI201 2.7 27.6 1.0
CAY A:UUI201 2.8 32.3 1.0
HAW A:UUI201 2.8 28.0 1.0
HAY A:UUI201 3.0 32.5 1.0
HD12 A:ILE90 3.2 30.6 1.0
OD2 A:ASP37 3.3 22.8 1.0
CG A:ASP37 3.4 22.7 1.0
HD13 A:ILE90 3.5 30.1 1.0
HB2 A:ASP37 3.6 20.9 1.0
OD1 A:ASP37 3.6 23.3 1.0
CD1 A:ILE90 3.7 32.0 1.0
HAO A:UUI201 3.7 20.3 1.0
HD11 A:ILE90 3.8 29.7 1.0
O A:HOH333 3.9 25.3 1.0
CB A:ASP37 4.0 20.6 1.0
CAV A:UUI201 4.0 23.8 1.0
CAZ A:UUI201 4.1 27.8 1.0
HH12 A:ARG42 4.3 27.8 1.0
HB3 A:ASP37 4.5 20.4 1.0
CAO A:UUI201 4.6 20.7 1.0
CBA A:UUI201 4.6 23.4 1.0
HB5 A:UUI201 4.9 21.2 1.0
HD1 A:PHE36 5.0 16.2 1.0
HAE A:UUI201 5.0 16.2 1.0
O A:PHE36 5.0 18.8 1.0

Chlorine binding site 2 out of 6 in 8chk

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Chlorine binding site 2 out of 6 in the Human FKBP12 in Complex with (1S,5S,6R)-10-((S)-(3,5-Dichlorophenyl) Sulfonimidoyl)-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-Dichlorophenyl) Sulfonimidoyl)-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:34.6
occ:1.00
 CLBB A:UUI201 0.0 34.6 1.0
CAZ A:UUI201 1.7 27.8 1.0
HG23 A:ILE90 2.4 22.8 1.0
CAY A:UUI201 2.7 32.3 1.0
CBA A:UUI201 2.7 23.4 1.0
HAQ A:UUI201 2.7 17.1 1.0
HAY A:UUI201 2.8 32.5 1.0
HBA A:UUI201 2.9 23.8 1.0
HG21 A:ILE90 3.0 21.9 1.0
CG2 A:ILE90 3.1 22.7 1.0
ND1 A:HIS87 3.2 21.5 1.0
HB3 A:HIS87 3.3 15.8 1.0
CG A:HIS87 3.3 17.9 1.0
HD1 A:HIS87 3.4 15.0 0.0
HG22 A:ILE90 3.4 22.7 1.0
CAQ A:UUI201 3.4 17.6 1.0
CE1 A:HIS87 3.7 22.2 1.0
HD11 A:ILE90 3.7 29.7 1.0
CB A:HIS87 3.8 16.2 1.0
CD2 A:HIS87 3.8 19.9 1.0
HG12 A:ILE91 3.9 17.3 1.0
NE2 A:HIS87 4.0 20.5 1.0
CAX A:UUI201 4.0 34.7 1.0
CAV A:UUI201 4.0 23.8 1.0
HE1 A:HIS87 4.1 22.4 1.0
HB2 A:HIS87 4.1 15.6 1.0
HD12 A:ILE90 4.1 30.6 1.0
NAP A:UUI201 4.1 16.0 1.0
OH A:TYR82 4.1 13.6 1.0
HH A:TYR82 4.2 15.0 0.0
CAR A:UUI201 4.2 17.7 1.0
HAR A:UUI201 4.2 18.6 1.0
CZ A:TYR82 4.3 14.2 1.0
CD1 A:ILE90 4.3 32.0 1.0
HD2 A:HIS87 4.3 19.2 1.0
CB A:ILE90 4.4 22.2 1.0
HE1 A:TYR82 4.5 14.8 1.0
CE1 A:TYR82 4.5 14.0 1.0
HG13 A:ILE91 4.5 16.8 1.0
CAW A:UUI201 4.5 27.6 1.0
HAK A:UUI201 4.5 16.1 1.0
HE2 A:HIS87 4.5 15.0 0.0
CG1 A:ILE91 4.7 16.3 1.0
HB A:ILE90 4.7 23.1 1.0
CG1 A:ILE90 4.8 26.1 1.0
CE2 A:TYR82 4.8 13.7 1.0
HG12 A:ILE90 4.9 25.6 1.0

Chlorine binding site 3 out of 6 in 8chk

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Chlorine binding site 3 out of 6 in the Human FKBP12 in Complex with (1S,5S,6R)-10-((S)-(3,5-Dichlorophenyl) Sulfonimidoyl)-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-Dichlorophenyl) Sulfonimidoyl)-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:18.8
occ:1.00
 CLBC B:UUI201 0.0 18.8 1.0
CAX B:UUI201 1.7 17.0 1.0
CAW B:UUI201 2.6 16.2 1.0
CAY B:UUI201 2.7 19.0 1.0
HAY B:UUI201 2.8 19.0 1.0
HAW B:UUI201 2.8 16.0 1.0
HB2 B:ASP37 3.1 16.6 1.0
OD2 B:ASP37 3.5 16.5 1.0
CG B:ASP37 3.7 16.7 1.0
CB B:ASP37 3.9 16.2 1.0
CAV B:UUI201 3.9 16.4 1.0
CAZ B:UUI201 3.9 18.0 1.0
HB5 B:UUI201 4.0 21.5 1.0
CAO B:UUI201 4.2 21.8 1.0
OD1 B:ASP37 4.2 14.8 1.0
HAO B:UUI201 4.3 21.6 1.0
HD1 B:PHE36 4.3 18.6 1.0
O B:PHE36 4.3 17.1 1.0
HB3 B:ASP37 4.4 16.0 1.0
HD11 B:ILE90 4.4 27.8 1.0
HG23 B:ILE90 4.5 24.3 1.0
CBA B:UUI201 4.5 18.0 1.0
HA B:ASP37 4.8 16.4 1.0
HAE B:UUI201 4.8 18.5 1.0
CAN B:UUI201 4.9 19.6 1.0
CA B:ASP37 4.9 16.1 1.0

Chlorine binding site 4 out of 6 in 8chk

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Chlorine binding site 4 out of 6 in the Human FKBP12 in Complex with (1S,5S,6R)-10-((S)-(3,5-Dichlorophenyl) Sulfonimidoyl)-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-Dichlorophenyl) Sulfonimidoyl)-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:20.8
occ:1.00
 CLBB B:UUI201 0.0 20.8 1.0
CAZ B:UUI201 1.7 18.0 1.0
CBA B:UUI201 2.7 18.0 1.0
CAY B:UUI201 2.7 19.0 1.0
HAY B:UUI201 2.8 19.0 1.0
HBA B:UUI201 2.8 18.0 1.0
HAQ B:UUI201 2.9 23.1 1.0
HB3 B:HIS87 3.2 21.3 1.0
HG12 B:ILE91 3.3 25.1 1.0
CG B:HIS87 3.3 21.9 1.0
HD12 B:ILE90 3.3 28.7 1.0
HG23 B:ILE90 3.5 24.3 1.0
HB2 B:HIS87 3.5 21.7 1.0
CB B:HIS87 3.6 21.6 1.0
CD2 B:HIS87 3.6 20.5 1.0
HB B:ILE90 3.6 25.8 1.0
CAQ B:UUI201 3.7 22.9 1.0
HD11 B:ILE90 3.7 27.8 1.0
HD2 B:HIS87 3.7 21.6 1.0
HG13 B:ILE91 3.8 24.9 1.0
ND1 B:HIS87 3.8 23.9 1.0
CD1 B:ILE90 4.0 29.2 1.0
CAV B:UUI201 4.0 16.4 1.0
CAX B:UUI201 4.0 17.0 1.0
CG1 B:ILE91 4.0 24.9 1.0
HG22 B:ILE90 4.0 24.3 1.0
CG2 B:ILE90 4.1 24.1 1.0
NE2 B:HIS87 4.1 23.9 1.0
HD1 B:HIS87 4.2 15.0 0.0
OH B:TYR82 4.2 22.5 1.0
HE2 B:TYR82 4.2 23.6 1.0
CB B:ILE90 4.3 26.3 1.0
CE1 B:HIS87 4.3 21.1 1.0
CZ B:TYR82 4.3 21.4 1.0
CE2 B:TYR82 4.3 23.6 1.0
NAP B:UUI201 4.4 23.1 1.0
HAR B:UUI201 4.5 24.1 1.0
CAR B:UUI201 4.5 23.5 1.0
HAK B:UUI201 4.5 18.5 1.0
CAW B:UUI201 4.5 16.2 1.0
HH B:TYR82 4.6 15.0 0.0
HE2 B:HIS87 4.6 15.0 0.0
CG1 B:ILE90 4.7 27.5 1.0
HB B:ILE91 4.7 26.0 1.0
HD13 B:ILE91 4.7 24.1 1.0
HD13 B:ILE90 4.7 28.9 1.0
H B:ILE91 4.8 24.4 1.0
HE1 B:HIS87 4.9 22.7 1.0
HG21 B:ILE90 5.0 24.4 1.0
CD1 B:ILE91 5.0 24.8 1.0

Chlorine binding site 5 out of 6 in 8chk

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Chlorine binding site 5 out of 6 in the Human FKBP12 in Complex with (1S,5S,6R)-10-((S)-(3,5-Dichlorophenyl) Sulfonimidoyl)-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 5 of Human FKBP12 in Complex with (1S,5S,6R)-10-((S)-(3,5-Dichlorophenyl) Sulfonimidoyl)-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
C:Cl201

b:21.0
occ:1.00
 CLBC C:UUI201 0.0 21.0 1.0
CAX C:UUI201 1.8 18.7 1.0
CAW C:UUI201 2.8 16.4 1.0
CAY C:UUI201 2.8 18.0 1.0
HAW C:UUI201 2.9 17.2 1.0
HAY C:UUI201 2.9 18.3 1.0
HB2 C:ASP37 3.2 16.2 1.0
OD2 C:ASP37 3.5 16.7 1.0
CG C:ASP37 3.7 15.9 1.0
CB C:ASP37 3.9 16.4 1.0
CAZ C:UUI201 4.1 16.4 1.0
CAV C:UUI201 4.1 18.1 1.0
HAN C:UUI201 4.1 20.3 1.0
OD1 C:ASP37 4.2 15.9 1.0
HD1 C:PHE36 4.3 18.2 1.0
O C:PHE36 4.4 17.8 1.0
HD11 C:ILE90 4.5 19.0 1.0
HB3 C:ASP37 4.6 15.9 1.0
CBA C:UUI201 4.6 17.0 1.0
HG23 C:ILE90 4.7 16.6 1.0
HA C:ASP37 4.8 17.1 1.0
HAE C:UUI201 5.0 15.1 1.0
CA C:ASP37 5.0 16.8 1.0

Chlorine binding site 6 out of 6 in 8chk

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Chlorine binding site 6 out of 6 in the Human FKBP12 in Complex with (1S,5S,6R)-10-((S)-(3,5-Dichlorophenyl) Sulfonimidoyl)-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 6 of Human FKBP12 in Complex with (1S,5S,6R)-10-((S)-(3,5-Dichlorophenyl) Sulfonimidoyl)-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
C:Cl201

b:18.7
occ:1.00
 CLBB C:UUI201 0.0 18.7 1.0
CAZ C:UUI201 1.7 16.4 1.0
CAY C:UUI201 2.6 18.0 1.0
CBA C:UUI201 2.7 17.0 1.0
HAY C:UUI201 2.8 18.3 1.0
HAQ C:UUI201 2.9 16.2 1.0
HBA C:UUI201 2.9 16.9 1.0
HG12 C:ILE91 3.3 15.2 1.0
HD12 C:ILE90 3.4 19.2 1.0
HG23 C:ILE90 3.4 16.6 1.0
CG C:HIS87 3.4 16.1 1.0
ND1 C:HIS87 3.4 16.6 1.0
HB3 C:HIS87 3.5 14.8 1.0
HD1 C:HIS87 3.6 15.0 0.0
HD11 C:ILE90 3.6 19.0 1.0
CAQ C:UUI201 3.7 16.4 1.0
HB2 C:HIS87 3.7 15.1 1.0
HB C:ILE90 3.8 16.8 1.0
CB C:HIS87 3.8 15.6 1.0
CD2 C:HIS87 3.8 19.7 1.0
CE1 C:HIS87 3.9 21.0 1.0
HG13 C:ILE91 3.9 15.0 1.0
HG22 C:ILE90 3.9 16.3 1.0
CAX C:UUI201 3.9 18.7 1.0
CD1 C:ILE90 3.9 19.4 1.0
CAV C:UUI201 4.0 18.1 1.0
CG2 C:ILE90 4.0 16.6 1.0
CG1 C:ILE91 4.1 15.2 1.0
NE2 C:HIS87 4.1 19.7 1.0
HH C:TYR82 4.2 15.0 0.0
OH C:TYR82 4.2 14.3 1.0
CZ C:TYR82 4.3 12.9 1.0
HD2 C:HIS87 4.3 18.6 1.0
HE1 C:HIS87 4.3 20.1 1.0
CB C:ILE90 4.4 16.7 1.0
NAP C:UUI201 4.4 16.3 1.0
HE1 C:TYR82 4.4 13.7 1.0
CE1 C:TYR82 4.4 13.4 1.0
CAW C:UUI201 4.4 16.4 1.0
HD13 C:ILE91 4.5 14.9 1.0
CAR C:UUI201 4.6 16.8 1.0
HAR C:UUI201 4.6 17.4 1.0
HAK C:UUI201 4.7 15.7 1.0
HD13 C:ILE90 4.7 19.7 1.0
HE2 C:HIS87 4.7 15.0 0.0
CG1 C:ILE90 4.8 18.7 1.0
CD1 C:ILE91 4.8 15.0 1.0
CE2 C:TYR82 4.9 13.3 1.0
HG21 C:ILE90 4.9 16.6 1.0
HB C:ILE91 5.0 15.0 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 07:55:20 2024

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