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Chlorine in PDB 7aps: The FK1 Domain of FKBP51 in Complex with (2S)-2-((1S,5R,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Propanoic Acid

Enzymatic activity of The FK1 Domain of FKBP51 in Complex with (2S)-2-((1S,5R,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Propanoic Acid

All present enzymatic activity of The FK1 Domain of FKBP51 in Complex with (2S)-2-((1S,5R,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Propanoic Acid:
5.2.1.8;

Protein crystallography data

The structure of The FK1 Domain of FKBP51 in Complex with (2S)-2-((1S,5R,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Propanoic Acid, PDB code: 7aps was solved by M.J.Kolos, S.Pomplun, B.Riess, P.Purder, M.A.Voll, S.Merz, A.Bracher, C.Meyners, V.Krewald, F.Hausch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 0.94
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 34.811, 39.924, 43.546, 74.06, 76.11, 74.05
R / Rfree (%) 14.1 / 16.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The FK1 Domain of FKBP51 in Complex with (2S)-2-((1S,5R,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Propanoic Acid (pdb code 7aps). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The FK1 Domain of FKBP51 in Complex with (2S)-2-((1S,5R,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Propanoic Acid, PDB code: 7aps:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7aps

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Chlorine binding site 1 out of 4 in the The FK1 Domain of FKBP51 in Complex with (2S)-2-((1S,5R,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Propanoic 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 (2S)-2-((1S,5R,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:11.6
occ:1.00
 CL1 A:RR5301 0.0 11.6 1.0
CAS A:RR5301 1.7 10.1 1.0
CAT A:RR5301 2.7 10.7 1.0
CAR A:RR5301 2.7 9.9 1.0
OG A:SER118 3.1 15.1 1.0
CB A:SER118 3.4 14.5 1.0
CG B:LYS52 3.8 11.4 1.0
CG1 A:ILE122 3.9 13.5 1.0
CAU A:RR5301 4.0 10.7 1.0
O B:HOH408 4.0 15.8 1.0
CAL A:RR5301 4.0 9.2 1.0
CZ A:TYR113 4.1 9.6 1.0
CE B:LYS52 4.1 12.1 1.0
OH A:TYR113 4.2 9.6 1.0
O A:SER118 4.2 19.6 1.0
CE1 A:TYR113 4.3 10.2 1.0
CD B:LYS52 4.4 11.2 1.0
CG A:LYS121 4.4 15.0 0.5
CAV A:RR5301 4.5 9.8 1.0
CB B:LYS52 4.6 10.6 1.0
OH B:TYR54 4.6 17.1 1.0
CE2 A:TYR113 4.6 9.6 1.0
CA A:SER118 4.7 14.9 1.0
CD1 A:ILE122 4.8 14.9 1.0
OBA A:RR5301 4.8 10.8 1.0
CD1 A:TYR113 4.9 10.3 1.0
CB A:ILE122 4.9 12.8 1.0
C A:SER118 4.9 17.8 1.0

Chlorine binding site 2 out of 4 in 7aps

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Chlorine binding site 2 out of 4 in the The FK1 Domain of FKBP51 in Complex with (2S)-2-((1S,5R,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Propanoic Acid


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 (2S)-2-((1S,5R,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:13.2
occ:1.00
 CL2 A:RR5301 0.0 13.2 1.0
CAU A:RR5301 1.7 10.7 1.0
CAV A:RR5301 2.7 9.8 1.0
CAT A:RR5301 2.7 10.7 1.0
O A:HOH491 3.3 27.9 1.0
OD2 A:ASP68 3.5 14.4 1.0
CG A:ASP68 3.5 14.6 1.0
CD A:LYS121 3.6 21.8 0.5
CB B:VAL78 3.7 11.1 1.0
CD A:LYS121 3.7 15.5 0.5
CE A:LYS121 3.7 15.7 0.5
CB A:ASP68 3.7 12.6 1.0
NZ A:LYS121 3.8 18.6 0.5
OD1 A:ASP68 3.9 18.1 1.0
CG2 B:VAL78 3.9 13.1 1.0
CG1 B:VAL78 3.9 12.1 1.0
CAL A:RR5301 4.0 9.2 1.0
CAS A:RR5301 4.0 10.1 1.0
O A:PHE67 4.0 14.4 1.0
O A:HOH473 4.1 13.2 1.0
CE A:LYS121 4.1 23.8 0.5
CBC A:RR5301 4.5 11.4 1.0
CG A:LYS121 4.5 15.0 0.5
O B:HOH493 4.5 18.3 1.0
CAR A:RR5301 4.5 9.9 1.0
CA A:ASP68 4.8 12.3 1.0
CG A:LYS121 5.0 23.3 0.5
C A:PHE67 5.0 13.7 1.0

Chlorine binding site 3 out of 4 in 7aps

Go back to Chlorine Binding Sites List in 7aps
Chlorine binding site 3 out of 4 in the The FK1 Domain of FKBP51 in Complex with (2S)-2-((1S,5R,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Propanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The FK1 Domain of FKBP51 in Complex with (2S)-2-((1S,5R,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:14.9
occ:1.00
 CL1 B:RR5301 0.0 14.9 1.0
CAS B:RR5301 1.7 11.6 1.0
CAT B:RR5301 2.7 10.6 1.0
CAR B:RR5301 2.7 11.4 1.0
O B:HOH473 3.2 14.5 1.0
CG B:ASP68 3.3 15.5 1.0
OD1 B:ASP68 3.4 18.3 1.0
OD2 B:ASP68 3.5 16.5 1.0
O A:HOH409 3.5 20.2 1.0
O B:HOH507 3.6 17.0 1.0
NZ B:LYS121 3.6 22.2 0.5
CB B:ASP68 3.7 14.2 1.0
CBC B:RR5301 3.7 19.2 1.0
CD B:LYS121 3.8 16.7 0.5
CD B:LYS121 3.8 12.6 0.5
CAU B:RR5301 3.9 10.6 1.0
CAL B:RR5301 3.9 10.2 1.0
CE B:LYS121 4.0 11.8 0.5
CG A:GLU75 4.1 12.8 1.0
O A:ARG73 4.2 16.1 1.0
CE B:LYS121 4.3 18.5 0.5
O B:HOH414 4.3 27.4 1.0
OE2 A:GLU75 4.4 14.2 1.0
CAV B:RR5301 4.5 10.2 1.0
O B:PHE67 4.5 16.6 1.0
CD A:GLU75 4.8 12.4 1.0
NZ B:LYS121 4.9 11.2 0.5
CA B:ASP68 4.9 13.4 1.0
CBB B:RR5301 5.0 19.0 1.0

Chlorine binding site 4 out of 4 in 7aps

Go back to Chlorine Binding Sites List in 7aps
Chlorine binding site 4 out of 4 in the The FK1 Domain of FKBP51 in Complex with (2S)-2-((1S,5R,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Propanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The FK1 Domain of FKBP51 in Complex with (2S)-2-((1S,5R,6R)-10-((3,5- Dichlorophenyl)Sulfonyl)-2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan- 3-Yl)Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:11.8
occ:1.00
 CL2 B:RR5301 0.0 11.8 1.0
CAU B:RR5301 1.7 10.6 1.0
CAT B:RR5301 2.6 10.6 1.0
CAV B:RR5301 2.7 10.2 1.0
OG B:SER118 3.1 13.8 1.0
CB B:SER118 3.4 11.6 1.0
O B:HOH489 3.4 19.4 1.0
O B:HOH439 3.6 17.2 1.0
CG1 B:ILE122 3.7 10.9 1.0
OE2 A:GLU75 3.9 14.2 1.0
CD A:GLU75 3.9 12.4 1.0
CAS B:RR5301 3.9 11.6 1.0
CZ B:TYR113 3.9 9.3 1.0
OH B:TYR113 4.0 9.7 1.0
CAL B:RR5301 4.0 10.2 1.0
OAZ B:RR5301 4.1 13.2 1.0
CE1 B:TYR113 4.1 9.9 1.0
OE1 A:GLU75 4.1 14.4 1.0
CG A:GLU75 4.5 12.8 1.0
CAR B:RR5301 4.5 11.4 1.0
CE2 B:TYR113 4.5 9.0 1.0
O B:SER118 4.7 10.7 1.0
CD1 B:ILE122 4.7 12.1 1.0
CB B:ILE122 4.7 10.3 1.0
CD1 B:TYR113 4.8 9.6 1.0
CA B:SER118 4.8 10.5 1.0
CG B:LYS121 4.8 15.0 0.5
CD B:LYS121 4.9 16.7 0.5
CB B:LYS121 4.9 12.3 0.5

Reference:

M.J.Kolos, S.Pomplun, B.Riess, P.Purder, A.M.Voll, S.Merz, A.Bracher, C.Meyners, V.Krewald, F.Hausch. The FK1 Domain of FKBP51 in Complex with (2S)-2-((1S,5R,6R)-10-((3,5-Dichlorophenyl)Sulfonyl) -2-Oxo-5-Vinyl-3,10-Diazabicyclo[4.3.1]Decan-3-Yl)Propanoic Acid To Be Published.
Page generated: Mon Jul 29 18:37:38 2024

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