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Chlorine in PDB 4drq: Exploration of Pipecolate Sulfonamides As Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5- Dichlorophenylsulfonyl)Piperidine-2-Carbonyloxy)-3-(3,4-Dimethoxy - Phenyl)Propyl)Phenoxy)Acetic Acid

Enzymatic activity of Exploration of Pipecolate Sulfonamides As Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5- Dichlorophenylsulfonyl)Piperidine-2-Carbonyloxy)-3-(3,4-Dimethoxy - Phenyl)Propyl)Phenoxy)Acetic Acid

All present enzymatic activity of Exploration of Pipecolate Sulfonamides As Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5- Dichlorophenylsulfonyl)Piperidine-2-Carbonyloxy)-3-(3,4-Dimethoxy - Phenyl)Propyl)Phenoxy)Acetic Acid:
5.2.1.8;

Protein crystallography data

The structure of Exploration of Pipecolate Sulfonamides As Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5- Dichlorophenylsulfonyl)Piperidine-2-Carbonyloxy)-3-(3,4-Dimethoxy - Phenyl)Propyl)Phenoxy)Acetic Acid, PDB code: 4drq was solved by R.Gopalakrishnan, C.Kozany, Y.Wang, B.Hoogeland, A.Bracher, F.Hausch, S.Schneider, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 41.966, 54.641, 56.596, 90.00, 90.00, 90.00
R / Rfree (%) 13.8 / 15.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Exploration of Pipecolate Sulfonamides As Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5- Dichlorophenylsulfonyl)Piperidine-2-Carbonyloxy)-3-(3,4-Dimethoxy - Phenyl)Propyl)Phenoxy)Acetic Acid (pdb code 4drq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Exploration of Pipecolate Sulfonamides As Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5- Dichlorophenylsulfonyl)Piperidine-2-Carbonyloxy)-3-(3,4-Dimethoxy - Phenyl)Propyl)Phenoxy)Acetic Acid, PDB code: 4drq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4drq

Go back to Chlorine Binding Sites List in 4drq
Chlorine binding site 1 out of 2 in the Exploration of Pipecolate Sulfonamides As Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5- Dichlorophenylsulfonyl)Piperidine-2-Carbonyloxy)-3-(3,4-Dimethoxy - Phenyl)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 Exploration of Pipecolate Sulfonamides As Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5- Dichlorophenylsulfonyl)Piperidine-2-Carbonyloxy)-3-(3,4-Dimethoxy - Phenyl)Propyl)Phenoxy)Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:15.1
occ:0.70
 CL2 A:0OS201 0.0 15.1 0.7
CBG A:0OS201 1.7 12.9 0.7
CAR A:0OS201 2.7 12.2 0.7
CAO A:0OS201 2.7 12.3 0.7
OG A:SER118 2.8 15.9 0.8
OG A:SER118 3.0 13.7 0.2
CB A:SER118 3.3 14.4 0.8
CAJ A:0OS201 3.3 24.0 1.0
O A:HOH419 3.4 26.2 1.0
CB A:SER118 3.5 14.4 0.2
CAK A:0OS201 3.7 23.1 1.0
CAL A:0OS201 3.7 23.2 1.0
OH A:TYR113 3.7 16.9 1.0
CZ A:TYR113 3.8 14.3 1.0
CBN A:0OS201 4.0 10.5 0.7
CE1 A:TYR113 4.0 15.4 1.0
CBH A:0OS201 4.0 12.3 0.7
CD1 A:ILE122 4.0 16.6 1.0
O A:HOH470 4.1 26.2 1.0
CBJ A:0OS201 4.3 24.2 1.0
CBK A:0OS201 4.3 21.5 1.0
CE2 A:TYR113 4.5 14.1 1.0
CAS A:0OS201 4.5 10.5 0.7
O A:SER118 4.5 16.0 0.8
CA A:SER118 4.6 14.0 0.8
CAP A:0OS201 4.6 22.8 1.0
CD1 A:TYR113 4.7 12.6 1.0
C A:SER118 4.8 15.6 0.8
CG1 A:ILE122 4.8 15.5 1.0
CA A:SER118 4.9 14.5 0.2
O A:SER118 5.0 16.2 0.2

Chlorine binding site 2 out of 2 in 4drq

Go back to Chlorine Binding Sites List in 4drq
Chlorine binding site 2 out of 2 in the Exploration of Pipecolate Sulfonamides As Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5- Dichlorophenylsulfonyl)Piperidine-2-Carbonyloxy)-3-(3,4-Dimethoxy - Phenyl)Propyl)Phenoxy)Acetic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Exploration of Pipecolate Sulfonamides As Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5- Dichlorophenylsulfonyl)Piperidine-2-Carbonyloxy)-3-(3,4-Dimethoxy - Phenyl)Propyl)Phenoxy)Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:17.4
occ:0.70
 CL1 A:0OS201 0.0 17.4 0.7
CBH A:0OS201 1.7 12.3 0.7
CAS A:0OS201 2.7 10.5 0.7
CAO A:0OS201 2.7 12.3 0.7
NZ A:LYS121 3.3 25.4 1.0
OD2 A:ASP68 3.5 14.8 1.0
CD A:LYS121 3.5 21.3 1.0
CG A:ASP68 3.6 12.5 1.0
O A:HOH497 3.6 24.8 1.0
CE A:LYS121 3.8 23.8 1.0
O A:PHE67 3.8 12.5 1.0
CB A:ASP68 3.8 10.3 1.0
CBN A:0OS201 4.0 10.5 0.7
CBG A:0OS201 4.0 12.9 0.7
OD1 A:ASP68 4.0 15.0 1.0
CAR A:0OS201 4.5 12.2 0.7
CD1 A:PHE67 4.5 12.4 1.0
CG A:LYS121 4.7 21.0 1.0
CBJ A:0OS201 4.7 24.2 1.0
CA A:ASP68 4.8 9.6 1.0
C A:PHE67 4.8 10.5 1.0
O A:HOH470 4.8 26.2 1.0

Reference:

R.Gopalakrishnan, C.Kozany, Y.Wang, S.Schneider, B.Hoogeland, A.Bracher, F.Hausch. Exploration of Pipecolate Sulfonamides As Binders of the FK506-Binding Proteins 51 and 52. J.Med.Chem. V. 55 4123 2012.
ISSN: ISSN 0022-2623
PubMed: 22455398
DOI: 10.1021/JM201747C
Page generated: Sun Jul 21 12:17:16 2024

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