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
Go back to
Chlorine Binding Sites List in 8chj
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 Sites List in 8chj
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 Sites List in 8chj
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
Go back to
Chlorine Binding Sites List in 8chj
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
Go back to
Chlorine Binding Sites List in 8chj
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
Go back to
Chlorine Binding Sites List in 8chj
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
Go back to
Chlorine Binding Sites List in 8chj
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
Go back to
Chlorine Binding Sites List in 8chj
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: Tue Jul 30 07:54:56 2024
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