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Chlorine in PDB 5obk: The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-5-(Hydroxymethyl)-3-(Pyridin-2-Ylmethyl)-3, 10-Diazabicyclo[4.3.1]Decan-2-One

Enzymatic activity of The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-5-(Hydroxymethyl)-3-(Pyridin-2-Ylmethyl)-3, 10-Diazabicyclo[4.3.1]Decan-2-One

All present enzymatic activity of The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-5-(Hydroxymethyl)-3-(Pyridin-2-Ylmethyl)-3, 10-Diazabicyclo[4.3.1]Decan-2-One:
5.2.1.8;

Protein crystallography data

The structure of The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-5-(Hydroxymethyl)-3-(Pyridin-2-Ylmethyl)-3, 10-Diazabicyclo[4.3.1]Decan-2-One, PDB code: 5obk was solved by S.Pomplun, C.Sippel, A.Haehle, A.Bracher, F.Hausch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 41.819, 54.915, 56.745, 90.00, 90.00, 90.00
R / Rfree (%) 11.9 / 13.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-5-(Hydroxymethyl)-3-(Pyridin-2-Ylmethyl)-3, 10-Diazabicyclo[4.3.1]Decan-2-One (pdb code 5obk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-5-(Hydroxymethyl)-3-(Pyridin-2-Ylmethyl)-3, 10-Diazabicyclo[4.3.1]Decan-2-One, PDB code: 5obk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5obk

Go back to Chlorine Binding Sites List in 5obk
Chlorine binding site 1 out of 2 in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-5-(Hydroxymethyl)-3-(Pyridin-2-Ylmethyl)-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 The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-5-(Hydroxymethyl)-3-(Pyridin-2-Ylmethyl)-3, 10-Diazabicyclo[4.3.1]Decan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:20.2
occ:1.00
 CL1 A:9QN201 0.0 20.2 1.0
CAP A:9QN201 1.7 14.1 1.0
CAQ A:9QN201 2.7 13.3 1.0
CAO A:9QN201 2.7 11.9 1.0
OD2 A:ASP68 3.5 14.4 1.0
CG A:ASP68 3.5 12.5 1.0
O A:HOH356 3.7 24.6 1.0
CD A:LYS121 3.7 34.0 1.0
O A:HOH351 3.7 31.9 1.0
CB A:ASP68 3.8 11.8 1.0
OD1 A:ASP68 3.9 15.7 1.0
O A:PHE67 3.9 13.2 1.0
CAR A:9QN201 3.9 11.4 1.0
CAN A:9QN201 4.0 10.2 1.0
CE A:LYS121 4.2 46.5 1.0
NZ A:LYS121 4.3 51.5 1.0
CAS A:9QN201 4.5 10.1 1.0
OAX A:9QN201 4.5 15.6 0.6
CD1 A:PHE67 4.6 13.6 1.0
CG A:LYS121 4.8 31.5 1.0
CA A:ASP68 4.8 10.4 1.0
C A:PHE67 4.9 11.4 1.0

Chlorine binding site 2 out of 2 in 5obk

Go back to Chlorine Binding Sites List in 5obk
Chlorine binding site 2 out of 2 in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-5-(Hydroxymethyl)-3-(Pyridin-2-Ylmethyl)-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 The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-5-(Hydroxymethyl)-3-(Pyridin-2-Ylmethyl)-3, 10-Diazabicyclo[4.3.1]Decan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:13.6
occ:1.00
 CL2 A:9QN201 0.0 13.6 1.0
CAR A:9QN201 1.7 11.4 1.0
CAS A:9QN201 2.7 10.1 1.0
CAQ A:9QN201 2.7 13.3 1.0
OG A:SER118 3.0 16.6 1.0
CB A:SER118 3.4 14.6 1.0
O A:HOH327 3.4 26.4 1.0
O A:HOH521 3.7 38.0 1.0
O A:HOH449 3.7 24.9 1.0
CBB A:9QN201 3.7 14.4 1.0
CG1 A:ILE122 3.9 16.5 1.0
CAN A:9QN201 4.0 10.2 1.0
CAP A:9QN201 4.0 14.1 1.0
OH A:TYR113 4.0 10.5 1.0
CZ A:TYR113 4.1 10.2 1.0
O A:SER118 4.1 18.4 1.0
NBA A:9QN201 4.2 12.5 1.0
O A:HOH451 4.4 37.4 1.0
CE1 A:TYR113 4.4 11.4 1.0
CAO A:9QN201 4.5 11.9 1.0
CBC A:9QN201 4.5 19.1 1.0
CE2 A:TYR113 4.6 9.7 1.0
CA A:SER118 4.6 14.8 1.0
C A:SER118 4.7 17.1 1.0
CD1 A:ILE122 4.9 19.0 1.0
CB A:ILE122 5.0 14.4 1.0

Reference:

S.Pomplun, C.Sippel, A.Hahle, D.Tay, K.Shima, A.Klages, C.M.Unal, B.Riess, H.T.Toh, G.Hansen, H.S.Yoon, A.Bracher, P.Preiser, J.Rupp, M.Steinert, F.Hausch. Chemogenomic Profiling of Human and Microbial FK506-Binding Proteins. J. Med. Chem. V. 61 3660 2018.
ISSN: ISSN 1520-4804
PubMed: 29578710
DOI: 10.1021/ACS.JMEDCHEM.8B00137
Page generated: Fri Jul 26 14:22:27 2024

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