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Chlorine in PDB 8chj: Human FKBP12 in Complex with (1S,5S,6R)-10-((R)-(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-((R)-(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-((R)-(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-((R)-(3,5-Dichlorophenyl) Sulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,10- Diazabicyclo[4.3.1]Decan-2-One, PDB code: 8chj 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) 48.76 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 48.716, 80.12, 66.895, 90, 91.07, 90
R / Rfree (%) 18.3 / 20.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human FKBP12 in Complex with (1S,5S,6R)-10-((R)-(3,5-Dichlorophenyl) Sulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,10- Diazabicyclo[4.3.1]Decan-2-One (pdb code 8chj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Human FKBP12 in Complex with (1S,5S,6R)-10-((R)-(3,5-Dichlorophenyl) Sulfonimidoyl)-3-(Pyridin-2-Ylmethyl)-5-Vinyl-3,10- Diazabicyclo[4.3.1]Decan-2-One, PDB code: 8chj:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 8chj

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Chlorine binding site 1 out of 8 in the Human FKBP12 in Complex with (1S,5S,6R)-10-((R)-(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-((R)-(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:24.5
occ:1.00
 CLBB A:UQI201 0.0 24.5 1.0
CBA A:UQI201 1.7 21.6 1.0
CBC A:UQI201 2.7 20.3 1.0
CAZ A:UQI201 2.7 20.9 1.0
HBC A:UQI201 2.8 20.5 1.0
HAQ A:UQI201 2.9 28.3 1.0
HAZ A:UQI201 2.9 21.1 1.0
HB3 A:HIS87 3.2 26.5 1.0
HG12 A:ILE91 3.3 24.9 1.0
CG A:HIS87 3.4 28.1 1.0
HB2 A:HIS87 3.4 26.8 1.0
HD12 A:ILE90 3.5 31.4 1.0
CB A:HIS87 3.5 26.4 1.0
HG13 A:ILE91 3.6 25.1 1.0
ND1 A:HIS87 3.6 26.6 1.0
CAQ A:UQI201 3.6 29.4 1.0
HG23 A:ILE90 3.6 29.4 1.0
HD1 A:HIS87 3.7 26.8 0.0
HB A:ILE90 3.9 29.0 1.0
CG1 A:ILE91 3.9 25.4 1.0
CZ A:TYR82 3.9 22.6 1.0
CBD A:UQI201 3.9 19.2 1.0
OH A:TYR82 4.0 22.2 1.0
CAY A:UQI201 4.0 20.3 1.0
HH A:TYR82 4.0 21.9 0.0
CE1 A:TYR82 4.0 24.4 1.0
CD2 A:HIS87 4.0 29.2 1.0
HG22 A:ILE90 4.1 29.4 1.0
HE1 A:TYR82 4.1 24.3 1.0
HD11 A:ILE90 4.1 31.2 1.0
CE1 A:HIS87 4.2 25.6 1.0
CG2 A:ILE90 4.2 29.8 1.0
CD1 A:ILE90 4.3 31.7 1.0
NAP A:UQI201 4.3 24.9 1.0
HD13 A:ILE91 4.4 24.5 1.0
NE2 A:HIS87 4.4 28.3 1.0
HD2 A:HIS87 4.4 28.5 1.0
CE2 A:TYR82 4.4 23.0 1.0
CAR A:UQI201 4.4 29.0 1.0
CBF A:UQI201 4.5 19.1 1.0
HAR A:UQI201 4.5 29.0 1.0
CB A:ILE90 4.5 28.6 1.0
CD1 A:TYR82 4.6 25.2 1.0
HE1 A:HIS87 4.7 26.7 1.0
HE2 A:TYR82 4.7 22.9 1.0
CD1 A:ILE91 4.8 24.5 1.0
HB4 A:UQI201 4.8 23.3 1.0
HB A:ILE91 4.8 25.0 1.0
O A:HOH340 4.8 32.8 1.0
HD13 A:ILE90 5.0 31.4 1.0
CD2 A:TYR82 5.0 24.1 1.0
H A:ILE91 5.0 25.2 1.0

Chlorine binding site 2 out of 8 in 8chj

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Chlorine binding site 2 out of 8 in the Human FKBP12 in Complex with (1S,5S,6R)-10-((R)-(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-((R)-(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:22.7
occ:1.00
 CLBE A:UQI201 0.0 22.7 1.0
CBD A:UQI201 1.7 19.2 1.0
CBC A:UQI201 2.7 20.3 1.0
CBF A:UQI201 2.7 19.1 1.0
HBC A:UQI201 2.8 20.5 1.0
HBF A:UQI201 2.9 19.2 1.0
HB5 A:UQI201 2.9 25.7 1.0
CAX A:UQI201 3.6 26.6 1.0
HAX A:UQI201 3.7 25.7 1.0
OD1 A:ASP37 3.8 22.9 1.0
CBA A:UQI201 4.0 21.6 1.0
OD2 A:ASP37 4.0 23.7 1.0
CAY A:UQI201 4.0 20.3 1.0
CG A:ASP37 4.1 22.1 1.0
HD11 A:ILE90 4.3 31.2 1.0
HG23 A:ILE90 4.5 29.4 1.0
HB4 A:UQI201 4.5 23.3 1.0
CAZ A:UQI201 4.5 20.9 1.0
HH12 A:ARG42 4.5 21.0 1.0
HH A:TYR26 4.8 18.6 0.0
CAW A:UQI201 4.8 23.6 1.0
HB2 A:ASP37 4.8 20.8 1.0
HAF A:UQI201 4.9 20.6 1.0

Chlorine binding site 3 out of 8 in 8chj

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Chlorine binding site 3 out of 8 in the Human FKBP12 in Complex with (1S,5S,6R)-10-((R)-(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-((R)-(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:25.8
occ:1.00
 CLBB B:UQI201 0.0 25.8 1.0
CBA B:UQI201 1.8 23.8 1.0
CAZ B:UQI201 2.7 22.1 1.0
CBC B:UQI201 2.8 24.6 1.0
HAZ B:UQI201 2.8 22.4 1.0
HAQ B:UQI201 2.9 27.8 1.0
HBC B:UQI201 2.9 25.5 1.0
HB3 B:HIS87 3.3 33.2 1.0
HB2 B:HIS87 3.4 33.2 1.0
HG21 B:ILE90 3.5 35.6 1.0
HG12 B:ILE91 3.6 29.1 1.0
CG B:HIS87 3.6 34.3 1.0
CB B:HIS87 3.6 33.7 1.0
HG23 B:ILE90 3.6 35.9 1.0
HD2 B:HIS87 3.6 34.8 1.0
CD2 B:HIS87 3.7 33.6 1.0
CAQ B:UQI201 3.7 28.5 1.0
HG13 B:ILE91 3.7 28.9 1.0
CLBE D:UQI201 3.8 34.6 1.0
CZ B:TYR82 3.9 22.2 1.0
OH B:TYR82 3.9 22.1 1.0
HH B:TYR82 4.0 22.0 0.0
CG2 B:ILE90 4.0 36.2 1.0
CE1 B:TYR82 4.0 23.6 1.0
CAY B:UQI201 4.0 21.7 1.0
CBD B:UQI201 4.0 27.8 1.0
HE1 B:TYR82 4.0 24.0 1.0
CG1 B:ILE91 4.1 29.6 1.0
NAP B:UQI201 4.2 24.4 1.0
HG22 B:ILE90 4.2 36.1 1.0
CE2 B:TYR82 4.3 23.1 1.0
HB4 B:UQI201 4.4 22.6 1.0
ND1 B:HIS87 4.4 39.7 1.0
HD11 B:ILE90 4.5 37.6 1.0
NE2 B:HIS87 4.5 38.7 1.0
HD13 B:ILE91 4.5 30.1 1.0
CBF B:UQI201 4.5 23.3 1.0
CD1 B:TYR82 4.6 25.8 1.0
HE2 B:TYR82 4.7 22.8 1.0
CAR B:UQI201 4.7 29.6 1.0
HAX D:UQI201 4.8 29.7 1.0
HD1 B:HIS87 4.8 35.2 0.0
HAR B:UQI201 4.9 28.9 1.0
CE1 B:HIS87 4.9 40.7 1.0
HE2 B:HIS87 4.9 41.0 0.0
CD1 B:ILE91 4.9 30.7 1.0
CD2 B:TYR82 4.9 23.7 1.0
HB B:ILE91 5.0 27.2 1.0

Chlorine binding site 4 out of 8 in 8chj

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Chlorine binding site 4 out of 8 in the Human FKBP12 in Complex with (1S,5S,6R)-10-((R)-(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-((R)-(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:37.3
occ:1.00
 CLBE B:UQI201 0.0 37.3 1.0
CBD B:UQI201 1.8 27.8 1.0
CBC B:UQI201 2.7 24.6 1.0
CBF B:UQI201 2.7 23.3 1.0
HBC B:UQI201 2.8 25.5 1.0
HBF B:UQI201 2.9 23.7 1.0
HB5 B:UQI201 3.1 29.1 1.0
HBC D:UQI201 3.2 30.8 1.0
HAR D:UQI201 3.2 33.9 1.0
HD11 B:ILE90 3.3 37.6 1.0
HAX B:UQI201 3.3 29.2 1.0
CAR D:UQI201 3.4 33.5 1.0
CAX B:UQI201 3.5 30.2 1.0
CBC D:UQI201 3.6 30.5 1.0
CAQ D:UQI201 3.7 34.0 1.0
HD13 B:ILE90 3.8 37.5 1.0
CLBB D:UQI201 3.8 34.4 1.0
HB5 D:UQI201 3.8 29.5 1.0
HAQ D:UQI201 3.8 33.7 1.0
CD1 B:ILE90 3.9 38.2 1.0
CBA D:UQI201 3.9 29.5 1.0
HD12 B:ILE90 4.0 38.0 1.0
CBA B:UQI201 4.0 23.8 1.0
CAY B:UQI201 4.0 21.7 1.0
CAS D:UQI201 4.0 33.2 1.0
CG B:ASP37 4.1 22.3 1.0
OD2 B:ASP37 4.2 23.6 1.0
HE2 D:HIS87 4.2 34.5 0.0
OD1 B:ASP37 4.2 28.5 1.0
HB2 B:ASP37 4.3 22.3 1.0
HAS D:UQI201 4.3 33.8 1.0
NE2 D:HIS87 4.4 35.2 1.0
CBD D:UQI201 4.4 30.9 1.0
CAZ B:UQI201 4.5 22.1 1.0
NAP D:UQI201 4.6 33.1 1.0
HB4 D:UQI201 4.7 28.9 1.0
CB B:ASP37 4.7 22.8 1.0
CAX D:UQI201 4.7 29.9 1.0
HAU D:UQI201 4.8 29.3 1.0
CD2 D:HIS87 4.8 34.3 1.0
HH B:TYR26 4.8 19.7 0.0
CE1 D:HIS87 4.8 34.7 1.0
CAW B:UQI201 4.8 26.4 1.0
CAT D:UQI201 4.8 33.9 1.0
HH12 B:ARG42 4.9 27.1 1.0
CAZ D:UQI201 4.9 28.6 1.0
HD2 D:HIS87 5.0 34.5 1.0
HAF B:UQI201 5.0 20.7 1.0
CLBE D:UQI201 5.0 34.6 1.0
HG23 B:ILE90 5.0 35.9 1.0
HB3 B:ASP37 5.0 22.0 1.0
HE1 D:HIS87 5.0 35.2 1.0

Chlorine binding site 5 out of 8 in 8chj

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Chlorine binding site 5 out of 8 in the Human FKBP12 in Complex with (1S,5S,6R)-10-((R)-(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-((R)-(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:22.3
occ:1.00
 CLBB C:UQI201 0.0 22.3 1.0
CBA C:UQI201 1.7 20.2 1.0
CBC C:UQI201 2.7 20.0 1.0
CAZ C:UQI201 2.7 20.4 1.0
HAQ C:UQI201 2.8 21.5 1.0
HBC C:UQI201 2.8 20.4 1.0
HAZ C:UQI201 2.8 20.4 1.0
HB3 C:HIS87 3.2 19.2 1.0
HG12 C:ILE91 3.2 22.3 1.0
HG23 C:ILE90 3.3 21.3 1.0
HD12 C:ILE90 3.4 24.7 1.0
CG C:HIS87 3.4 19.6 1.0
HB2 C:HIS87 3.5 19.2 1.0
ND1 C:HIS87 3.5 20.0 1.0
CB C:HIS87 3.6 19.3 1.0
HG13 C:ILE91 3.6 22.3 1.0
HB C:ILE90 3.6 21.6 1.0
CAQ C:UQI201 3.6 21.2 1.0
HD1 C:HIS87 3.6 19.9 0.0
HO1 C:GOL202 3.8 22.5 0.0
CG1 C:ILE91 3.9 22.7 1.0
HD11 C:ILE90 3.9 24.7 1.0
CZ C:TYR82 3.9 19.1 1.0
CBD C:UQI201 3.9 21.0 1.0
CAY C:UQI201 4.0 20.9 1.0
HG22 C:ILE90 4.0 21.3 1.0
CG2 C:ILE90 4.0 21.6 1.0
CE1 C:TYR82 4.0 18.4 1.0
CD2 C:HIS87 4.0 20.8 1.0
OH C:TYR82 4.0 18.8 1.0
HE1 C:TYR82 4.0 19.0 1.0
HH C:TYR82 4.1 18.5 0.0
CD1 C:ILE90 4.1 24.8 1.0
CE1 C:HIS87 4.1 19.8 1.0
CB C:ILE90 4.2 20.9 1.0
NAP C:UQI201 4.3 21.9 1.0
HD13 C:ILE91 4.3 23.4 1.0
HAR C:UQI201 4.4 22.6 1.0
CAR C:UQI201 4.4 22.3 1.0
NE2 C:HIS87 4.4 20.6 1.0
HD2 C:HIS87 4.5 20.5 1.0
CBF C:UQI201 4.5 20.7 1.0
CE2 C:TYR82 4.5 19.4 1.0
O1 C:GOL202 4.5 21.4 0.5
H11 C:GOL202 4.5 26.6 0.5
CD1 C:TYR82 4.6 19.1 1.0
HE1 C:HIS87 4.6 20.2 1.0
CD1 C:ILE91 4.7 23.8 1.0
CG1 C:ILE90 4.8 24.7 1.0
HB C:ILE91 4.8 20.4 1.0
HE2 C:TYR82 4.8 18.8 1.0
HG21 C:ILE90 4.9 21.5 1.0
HD13 C:ILE90 4.9 24.9 1.0
H C:ILE91 4.9 19.8 1.0
CB C:ILE91 5.0 20.2 1.0
HB4 C:UQI201 5.0 20.2 1.0
HD1 C:TYR82 5.0 19.2 1.0
H12 C:GOL202 5.0 26.6 0.5

Chlorine binding site 6 out of 8 in 8chj

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Chlorine binding site 6 out of 8 in the Human FKBP12 in Complex with (1S,5S,6R)-10-((R)-(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-((R)-(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:25.0
occ:1.00
 CLBE C:UQI201 0.0 25.0 1.0
CBD C:UQI201 1.7 21.0 1.0
CBF C:UQI201 2.7 20.7 1.0
CBC C:UQI201 2.7 20.0 1.0
HBF C:UQI201 2.8 20.9 1.0
HBC C:UQI201 2.9 20.4 1.0
HB5 C:UQI201 3.8 27.4 1.0
OD1 C:ASP37 4.0 30.8 1.0
CAY C:UQI201 4.0 20.9 1.0
CBA C:UQI201 4.0 20.2 1.0
CAX C:UQI201 4.1 28.3 1.0
HAX C:UQI201 4.2 27.9 1.0
OD2 C:ASP37 4.3 28.6 1.0
HD11 C:ILE90 4.3 24.7 1.0
CG C:ASP37 4.3 28.4 1.0
CAZ C:UQI201 4.5 20.4 1.0
HB4 C:UQI201 4.6 20.2 1.0
HG23 C:ILE90 4.8 21.3 1.0
CAW C:UQI201 4.8 26.6 1.0
HAU C:UQI201 4.9 20.5 1.0
HH12 C:ARG42 4.9 23.8 1.0

Chlorine binding site 7 out of 8 in 8chj

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Chlorine binding site 7 out of 8 in the Human FKBP12 in Complex with (1S,5S,6R)-10-((R)-(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 7 of Human FKBP12 in Complex with (1S,5S,6R)-10-((R)-(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
D:Cl201

b:34.4
occ:1.00
 CLBB D:UQI201 0.0 34.4 1.0
CBA D:UQI201 1.8 29.5 1.0
CBC D:UQI201 2.7 30.5 1.0
CAZ D:UQI201 2.8 28.6 1.0
HBC D:UQI201 2.8 30.8 1.0
HAZ D:UQI201 2.9 29.0 1.0
HAQ D:UQI201 2.9 33.7 1.0
HB3 D:HIS87 3.3 36.1 1.0
HB2 D:HIS87 3.4 36.3 1.0
HG21 D:ILE90 3.5 41.2 1.0
CG D:HIS87 3.5 34.1 1.0
HG23 D:ILE90 3.5 41.4 1.0
CD2 D:HIS87 3.5 34.3 1.0
HD2 D:HIS87 3.5 34.5 1.0
CB D:HIS87 3.6 37.2 1.0
HG12 D:ILE91 3.6 47.5 1.0
CAQ D:UQI201 3.8 34.0 1.0
CLBE B:UQI201 3.8 37.3 1.0
HG13 D:ILE91 3.8 47.6 1.0
CG2 D:ILE90 3.8 42.4 1.0
CBD D:UQI201 4.0 30.9 1.0
HG22 D:ILE90 4.0 41.7 1.0
CAY D:UQI201 4.0 28.4 1.0
ND1 D:HIS87 4.1 35.4 1.0
CZ D:TYR82 4.1 34.5 1.0
NE2 D:HIS87 4.2 35.2 1.0
CG1 D:ILE91 4.2 49.9 1.0
OH D:TYR82 4.2 34.2 1.0
CE1 D:TYR82 4.3 36.8 1.0
HH D:TYR82 4.3 33.2 0.0
HD12 B:ILE90 4.4 38.0 1.0
HE1 D:TYR82 4.4 36.5 1.0
CE1 D:HIS87 4.5 34.7 1.0
NAP D:UQI201 4.5 33.1 1.0
HD1 D:HIS87 4.5 34.8 0.0
CBF D:UQI201 4.5 27.6 1.0
HD11 D:ILE90 4.5 43.5 1.0
CAR D:UQI201 4.6 33.5 1.0
HAR D:UQI201 4.6 33.9 1.0
HB4 D:UQI201 4.6 28.9 1.0
CE2 D:TYR82 4.6 32.2 1.0
HE2 D:HIS87 4.6 34.5 0.0
HD13 D:ILE91 4.7 46.1 1.0
HBC B:UQI201 4.9 25.5 1.0
CD1 D:TYR82 4.9 37.4 1.0
HE2 D:TYR82 4.9 33.2 1.0
HB D:ILE91 5.0 45.4 1.0
HD11 B:ILE90 5.0 37.6 1.0

Chlorine binding site 8 out of 8 in 8chj

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Chlorine binding site 8 out of 8 in the Human FKBP12 in Complex with (1S,5S,6R)-10-((R)-(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 8 of Human FKBP12 in Complex with (1S,5S,6R)-10-((R)-(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
D:Cl201

b:34.6
occ:1.00
 CLBE D:UQI201 0.0 34.6 1.0
CBD D:UQI201 1.7 30.9 1.0
CBC D:UQI201 2.6 30.5 1.0
CBF D:UQI201 2.7 27.6 1.0
HBC B:UQI201 2.7 25.5 1.0
HBC D:UQI201 2.8 30.8 1.0
HBF D:UQI201 2.8 28.4 1.0
HD11 D:ILE90 3.0 43.5 1.0
CE1 B:HIS87 3.5 40.7 1.0
HD13 D:ILE90 3.5 43.4 1.0
NE2 B:HIS87 3.5 38.7 1.0
HE2 B:HIS87 3.6 41.0 0.0
HE1 B:HIS87 3.6 40.3 1.0
CD1 D:ILE90 3.6 44.4 1.0
CBC B:UQI201 3.6 24.6 1.0
HD12 D:ILE90 3.7 43.9 1.0
CLBB B:UQI201 3.8 25.8 1.0
HG23 B:ILE90 3.8 35.9 1.0
HB5 D:UQI201 3.8 29.5 1.0
HB2 D:ASP37 3.8 33.3 1.0
CBA D:UQI201 3.9 29.5 1.0
ND1 B:HIS87 3.9 39.7 1.0
CAY D:UQI201 3.9 28.4 1.0
CG D:ASP37 4.0 33.8 1.0
CD2 B:HIS87 4.0 33.6 1.0
OD1 D:ASP37 4.1 37.8 1.0
HAX D:UQI201 4.1 29.7 1.0
OD2 D:ASP37 4.1 35.7 1.0
CAX D:UQI201 4.2 29.9 1.0
CBA B:UQI201 4.2 23.8 1.0
CG B:HIS87 4.2 34.3 1.0
HD1 B:HIS87 4.3 35.2 0.0
CB D:ASP37 4.4 32.9 1.0
CAZ D:UQI201 4.5 28.6 1.0
HD2 B:HIS87 4.5 34.8 1.0
HAR B:UQI201 4.5 28.9 1.0
HAQ B:UQI201 4.6 27.8 1.0
CG2 B:ILE90 4.7 36.2 1.0
CBD B:UQI201 4.7 27.8 1.0
HG22 B:ILE90 4.7 36.1 1.0
HG23 D:ILE90 4.8 41.4 1.0
HB3 D:ASP37 4.9 33.0 1.0
HD11 B:ILE90 4.9 37.6 1.0
CLBE B:UQI201 5.0 37.3 1.0
HH12 D:ARG42 5.0 41.2 1.0
CAR B:UQI201 5.0 29.6 1.0
CAQ B:UQI201 5.0 28.5 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 10:08:17 2025

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