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Chlorine in PDB 8baj: Structure of the FK1 Domain of the FKBP51 G64S Variant 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 Structure of the FK1 Domain of the FKBP51 G64S Variant 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 Structure of the FK1 Domain of the FKBP51 G64S Variant 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 Structure of the FK1 Domain of the FKBP51 G64S Variant 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: 8baj was solved by C.Meyners, F.Hausch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.28 / 1.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 40.856, 54.242, 56.864, 90, 90, 90
R / Rfree (%) 17.5 / 21

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of the FK1 Domain of the FKBP51 G64S Variant 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 8baj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of the FK1 Domain of the FKBP51 G64S Variant 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: 8baj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 8baj

Go back to Chlorine Binding Sites List in 8baj
Chlorine binding site 1 out of 2 in the Structure of the FK1 Domain of the FKBP51 G64S Variant 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 Structure of the FK1 Domain of the FKBP51 G64S Variant 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:25.3
occ:1.00
 CL1 A:9QN201 0.0 25.3 1.0
CAP A:9QN201 1.7 17.1 1.0
HD2 A:LYS111 2.6 29.0 1.0
CAQ A:9QN201 2.6 19.0 1.0
CAO A:9QN201 2.7 16.1 1.0
H2 A:9QN201 2.8 17.3 1.0
H1 A:9QN201 2.8 15.4 1.0
HB2 A:ASP58 3.1 14.1 1.0
HD3 A:LYS111 3.2 29.3 1.0
CD A:LYS111 3.3 28.4 1.0
HE3 A:LYS111 3.4 40.3 1.0
CG A:ASP58 3.4 17.2 1.0
OD2 A:ASP58 3.5 16.7 1.0
O A:HOH342 3.6 25.3 1.0
CB A:ASP58 3.8 14.2 1.0
OD1 A:ASP58 3.8 20.2 1.0
CE A:LYS111 3.9 42.5 1.0
CAR A:9QN201 3.9 15.1 1.0
CAN A:9QN201 4.0 15.2 1.0
O A:PHE57 4.1 17.5 1.0
HD1 A:PHE57 4.2 14.6 1.0
OAX A:9QN201 4.3 22.2 1.0
H15 A:9QN201 4.3 22.4 0.0
HB3 A:ASP58 4.4 14.6 1.0
CAS A:9QN201 4.5 14.3 1.0
HE2 A:LYS111 4.5 40.1 1.0
CG A:LYS111 4.6 28.4 1.0
HB2 A:LYS111 4.6 23.9 1.0
O A:HOH445 4.6 43.1 1.0
HZ2 A:LYS111 4.7 45.9 1.0
HG3 A:LYS111 4.8 27.7 1.0
HB3 A:LYS111 4.8 23.5 1.0
HA A:ASP58 4.8 12.5 1.0
HH12 A:ARG63 4.8 21.6 0.0
CA A:ASP58 4.9 12.2 1.0
CB A:LYS111 4.9 23.6 1.0
NZ A:LYS111 4.9 48.0 1.0

Chlorine binding site 2 out of 2 in 8baj

Go back to Chlorine Binding Sites List in 8baj
Chlorine binding site 2 out of 2 in the Structure of the FK1 Domain of the FKBP51 G64S Variant 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 Structure of the FK1 Domain of the FKBP51 G64S Variant 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:17.6
occ:1.00
 CL2 A:9QN201 0.0 17.6 1.0
CAR A:9QN201 1.7 15.1 1.0
CAS A:9QN201 2.7 14.3 1.0
CAQ A:9QN201 2.7 19.0 1.0
H3 A:9QN201 2.8 14.5 1.0
HB3 A:SER108 2.8 17.0 1.0
H2 A:9QN201 2.9 17.3 1.0
OG A:SER108 3.0 20.3 1.0
H20 A:9QN201 3.1 18.0 1.0
HG12 A:ILE112 3.2 17.9 1.0
CB A:SER108 3.4 17.0 1.0
O A:HOH325 3.5 29.5 1.0
HG13 A:ILE112 3.6 18.1 1.0
HG A:SER108 3.7 19.9 0.0
O A:HOH379 3.7 23.9 1.0
CBB A:9QN201 3.7 17.2 1.0
HB2 A:SER108 3.9 16.1 1.0
CG1 A:ILE112 3.9 18.2 1.0
CAN A:9QN201 3.9 15.2 1.0
O A:SER108 4.0 19.6 1.0
CAP A:9QN201 4.0 17.1 1.0
OH A:TYR103 4.1 14.6 1.0
HB2 A:LYS111 4.2 23.9 1.0
HH A:TYR103 4.2 14.5 0.0
NBA A:9QN201 4.2 17.0 1.0
CZ A:TYR103 4.2 13.0 1.0
H16 A:9QN201 4.3 13.9 1.0
CAO A:9QN201 4.5 16.1 1.0
CBC A:9QN201 4.5 21.5 1.0
CE1 A:TYR103 4.5 15.2 1.0
HB A:ILE112 4.6 16.3 1.0
C A:SER108 4.6 18.5 1.0
CA A:SER108 4.6 14.9 1.0
HD13 A:ILE112 4.6 20.0 1.0
HE1 A:TYR103 4.6 13.7 1.0
H21 A:9QN201 4.6 20.8 1.0
CE2 A:TYR103 4.7 12.8 1.0
H A:ILE112 4.8 16.8 1.0
CD1 A:ILE112 4.8 20.3 1.0
O A:HOH445 4.8 43.1 1.0
HE2 A:TYR103 4.9 13.1 1.0
CB A:ILE112 4.9 16.0 1.0
H15 A:9QN201 5.0 22.4 0.0

Reference:

J.A.Lerma Romero, C.Meyners, A.Christmann, L.M.Reinbold, A.Charalampidou, F.Hausch, H.Kolmar. Binding Pocket Stabilization By High-Throughput Screening of Yeast Display Libraries. Front Mol Biosci V. 9 23131 2022.
ISSN: ESSN 2296-889X
PubMed: 36419931
DOI: 10.3389/FMOLB.2022.1023131
Page generated: Tue Jul 30 07:10:23 2024

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