Chlorine in PDB 8ccb: The FK1 Domain of FKBP51 in Complex with 2-(3-((1R)-1-(((2S)-1-(2-(5- Chlorothiophen-2-Yl)-2-Cyclohexylacetyl)Piperidine-2-Carbonyl)Oxy)-3- (3,4-Dimethoxyphenyl)Propyl)Phenoxy)Acetic Acid

Enzymatic activity of The FK1 Domain of FKBP51 in Complex with 2-(3-((1R)-1-(((2S)-1-(2-(5- Chlorothiophen-2-Yl)-2-Cyclohexylacetyl)Piperidine-2-Carbonyl)Oxy)-3- (3,4-Dimethoxyphenyl)Propyl)Phenoxy)Acetic Acid

All present enzymatic activity of The FK1 Domain of FKBP51 in Complex with 2-(3-((1R)-1-(((2S)-1-(2-(5- Chlorothiophen-2-Yl)-2-Cyclohexylacetyl)Piperidine-2-Carbonyl)Oxy)-3- (3,4-Dimethoxyphenyl)Propyl)Phenoxy)Acetic Acid:
5.2.1.8;

Protein crystallography data

The structure of The FK1 Domain of FKBP51 in Complex with 2-(3-((1R)-1-(((2S)-1-(2-(5- Chlorothiophen-2-Yl)-2-Cyclohexylacetyl)Piperidine-2-Carbonyl)Oxy)-3- (3,4-Dimethoxyphenyl)Propyl)Phenoxy)Acetic Acid, PDB code: 8ccb was solved by C.Meyners, F.H.Knaup, C.M.Walz, F.Hausch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.99 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.328, 54.115, 57.158, 90, 90, 90
R / Rfree (%) 20.9 / 23.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The FK1 Domain of FKBP51 in Complex with 2-(3-((1R)-1-(((2S)-1-(2-(5- Chlorothiophen-2-Yl)-2-Cyclohexylacetyl)Piperidine-2-Carbonyl)Oxy)-3- (3,4-Dimethoxyphenyl)Propyl)Phenoxy)Acetic Acid (pdb code 8ccb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the The FK1 Domain of FKBP51 in Complex with 2-(3-((1R)-1-(((2S)-1-(2-(5- Chlorothiophen-2-Yl)-2-Cyclohexylacetyl)Piperidine-2-Carbonyl)Oxy)-3- (3,4-Dimethoxyphenyl)Propyl)Phenoxy)Acetic Acid, PDB code: 8ccb:

Chlorine binding site 1 out of 1 in 8ccb

Go back to Chlorine Binding Sites List in 8ccb
Chlorine binding site 1 out of 1 in the The FK1 Domain of FKBP51 in Complex with 2-(3-((1R)-1-(((2S)-1-(2-(5- Chlorothiophen-2-Yl)-2-Cyclohexylacetyl)Piperidine-2-Carbonyl)Oxy)-3- (3,4-Dimethoxyphenyl)Propyl)Phenoxy)Acetic Acid


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 2-(3-((1R)-1-(((2S)-1-(2-(5- Chlorothiophen-2-Yl)-2-Cyclohexylacetyl)Piperidine-2-Carbonyl)Oxy)-3- (3,4-Dimethoxyphenyl)Propyl)Phenoxy)Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:34.1
occ:1.00
 CLBV A:U83201 0.0 34.1 1.0
CBT A:U83201 1.7 29.4 1.0
CBS A:U83201 2.8 29.0 1.0
SBU A:U83201 3.0 26.7 1.0
HA A:LYS60 3.0 25.7 1.0
HBS A:U83201 3.0 29.0 1.0
HD22 A:LEU128 3.2 26.4 1.0
HD21 A:LEU61 3.3 28.8 1.0
C A:LYS60 3.3 24.6 1.0
H A:LEU61 3.4 28.3 1.0
N A:LEU61 3.4 27.5 1.0
CA A:LYS60 3.5 24.9 1.0
HG A:LEU61 3.6 30.9 1.0
N A:LYS60 3.7 22.3 1.0
O A:LYS60 3.7 23.6 1.0
CBR A:U83201 3.9 27.2 1.0
H A:LYS60 3.9 21.3 1.0
HA A:LEU61 4.0 28.1 1.0
HD12 A:LEU128 4.0 24.2 1.0
HB3 A:LEU128 4.1 21.6 1.0
C A:GLY59 4.1 21.1 1.0
O A:LYS66 4.1 34.3 1.0
CD2 A:LEU128 4.1 26.6 1.0
CBL A:U83201 4.1 26.7 1.0
CD2 A:LEU61 4.1 30.1 1.0
HG12 A:ILE122 4.2 29.5 1.0
CA A:LEU61 4.2 28.8 1.0
HD23 A:LEU128 4.3 26.9 1.0
CG A:LEU61 4.3 30.9 1.0
O A:GLY59 4.4 22.6 1.0
HA3 A:GLY59 4.5 20.1 1.0
HD23 A:LEU61 4.6 30.8 1.0
HA A:LEU128 4.7 22.2 1.0
CG A:LEU128 4.8 23.9 1.0
CB A:LEU61 4.8 30.5 1.0
HD21 A:LEU128 4.8 26.8 1.0
CB A:LEU128 4.8 21.5 1.0
HD13 A:ILE122 4.8 29.8 1.0
HA A:PHE67 4.8 30.0 1.0
CD1 A:LEU128 4.8 24.1 1.0
HD22 A:LEU61 4.8 29.9 1.0
H A:PHE129 4.8 21.1 1.0
HB2 A:LYS66 4.9 36.0 1.0
CA A:GLY59 4.9 20.5 1.0
C A:LYS66 4.9 34.5 1.0
HBR A:U83201 4.9 27.9 1.0
CB A:LYS66 4.9 36.0 1.0
HZ A:PHE130 4.9 21.6 1.0
CB A:LYS60 4.9 27.8 1.0

Reference:

F.H.Knaup, C.Meyners, W.O.Sugiarto, S.Wedel, M.Springer, C.Walz, T.M.Geiger, M.Schmidt, M.Sisignano, F.Hausch. Structure-Based Discovery of A New Selectivity-Enabling Motif For the FK506-Binding Protein 51. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37058391
DOI: 10.1021/ACS.JMEDCHEM.3C00249
Page generated: Tue Jul 30 07:50:57 2024

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