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Chlorine in PDB 5qii: Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-(3-(1-(4-Chlorophenyl)Cyclopropyl) -[1,2, 4]Triazolo[4,3-A]Pyridin-8-Yl)Propan-2-Ol

Enzymatic activity of Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-(3-(1-(4-Chlorophenyl)Cyclopropyl) -[1,2, 4]Triazolo[4,3-A]Pyridin-8-Yl)Propan-2-Ol

All present enzymatic activity of Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-(3-(1-(4-Chlorophenyl)Cyclopropyl) -[1,2, 4]Triazolo[4,3-A]Pyridin-8-Yl)Propan-2-Ol:
1.1.1.146;

Protein crystallography data

The structure of Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-(3-(1-(4-Chlorophenyl)Cyclopropyl) -[1,2, 4]Triazolo[4,3-A]Pyridin-8-Yl)Propan-2-Ol, PDB code: 5qii was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.96 / 2.45
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.500, 93.900, 162.700, 90.00, 90.00, 90.00
R / Rfree (%) 22.2 / 26.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-(3-(1-(4-Chlorophenyl)Cyclopropyl) -[1,2, 4]Triazolo[4,3-A]Pyridin-8-Yl)Propan-2-Ol (pdb code 5qii). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-(3-(1-(4-Chlorophenyl)Cyclopropyl) -[1,2, 4]Triazolo[4,3-A]Pyridin-8-Yl)Propan-2-Ol, PDB code: 5qii:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5qii

Go back to Chlorine Binding Sites List in 5qii
Chlorine binding site 1 out of 4 in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-(3-(1-(4-Chlorophenyl)Cyclopropyl) -[1,2, 4]Triazolo[4,3-A]Pyridin-8-Yl)Propan-2-Ol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-(3-(1-(4-Chlorophenyl)Cyclopropyl) -[1,2, 4]Triazolo[4,3-A]Pyridin-8-Yl)Propan-2-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:40.4
occ:1.00
 CL1 A:HJG302 0.0 40.4 1.0
C12 A:HJG302 1.7 34.0 1.0
C11 A:HJG302 2.7 29.3 1.0
C13 A:HJG302 2.7 31.1 1.0
H34 A:HJG302 2.8 27.8 0.0
H35 A:HJG302 2.8 27.8 0.0
CE A:MET179 3.5 35.8 1.0
O A:PRO178 3.7 33.5 1.0
C10 A:HJG302 4.0 27.5 1.0
C14 A:HJG302 4.0 30.1 1.0
CD2 A:TYR177 4.0 32.9 1.0
CE2 B:TYR284 4.1 77.9 1.0
CD2 B:TYR284 4.1 76.8 1.0
CG B:TYR284 4.1 75.7 1.0
CZ B:TYR284 4.2 86.8 1.0
CD1 B:TYR284 4.2 77.8 1.0
CE1 B:TYR284 4.2 78.3 1.0
CD2 A:LEU126 4.2 44.4 1.0
CG1 A:VAL231 4.3 69.3 1.0
CB A:TYR177 4.4 28.1 1.0
C9 A:HJG302 4.5 29.4 1.0
CD A:PRO178 4.6 31.5 1.0
CG A:TYR177 4.7 31.0 1.0
C A:PRO178 4.7 33.7 1.0
OH B:TYR284 4.8 90.1 1.0
SD A:MET179 4.8 39.0 1.0
H36 A:HJG302 4.8 27.8 0.0
H33 A:HJG302 4.8 27.8 0.0
CD1 A:LEU126 4.8 41.2 1.0
CE2 A:TYR177 4.9 34.4 1.0
CB B:TYR284 4.9 73.1 1.0
CG A:PRO178 4.9 36.0 1.0
CB A:MET179 5.0 33.2 1.0
N A:PRO178 5.0 29.6 1.0

Chlorine binding site 2 out of 4 in 5qii

Go back to Chlorine Binding Sites List in 5qii
Chlorine binding site 2 out of 4 in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-(3-(1-(4-Chlorophenyl)Cyclopropyl) -[1,2, 4]Triazolo[4,3-A]Pyridin-8-Yl)Propan-2-Ol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-(3-(1-(4-Chlorophenyl)Cyclopropyl) -[1,2, 4]Triazolo[4,3-A]Pyridin-8-Yl)Propan-2-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:27.2
occ:1.00
 CL1 B:HJG302 0.0 27.2 1.0
C12 B:HJG302 1.7 28.0 1.0
C13 B:HJG302 2.7 26.0 1.0
C11 B:HJG302 2.7 28.1 1.0
H35 B:HJG302 2.8 27.8 0.0
H34 B:HJG302 2.8 27.8 0.0
CE B:MET179 3.6 34.3 1.0
CG2 B:VAL231 3.7 30.7 1.0
O B:PRO178 3.7 24.8 1.0
CD2 A:TYR284 3.9 37.2 1.0
CD2 B:TYR177 3.9 16.3 1.0
C14 B:HJG302 4.0 25.9 1.0
C10 B:HJG302 4.0 27.4 1.0
CE2 A:TYR284 4.3 38.1 1.0
CB B:TYR177 4.4 18.5 1.0
CD2 B:LEU126 4.4 50.6 1.0
CD B:PRO178 4.4 24.3 1.0
CG A:TYR284 4.5 36.5 1.0
C9 B:HJG302 4.5 28.0 1.0
CG B:TYR177 4.6 17.1 1.0
CB A:TYR284 4.7 35.5 1.0
CE2 B:TYR177 4.8 16.6 1.0
C B:PRO178 4.8 26.4 1.0
CG1 B:VAL231 4.8 30.6 1.0
H36 B:HJG302 4.8 27.8 0.0
H33 B:HJG302 4.9 27.8 0.0
CG B:PRO178 4.9 28.0 1.0
CB B:VAL231 4.9 31.0 1.0
N B:PRO178 4.9 23.0 1.0
CD1 B:LEU126 5.0 47.4 1.0

Chlorine binding site 3 out of 4 in 5qii

Go back to Chlorine Binding Sites List in 5qii
Chlorine binding site 3 out of 4 in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-(3-(1-(4-Chlorophenyl)Cyclopropyl) -[1,2, 4]Triazolo[4,3-A]Pyridin-8-Yl)Propan-2-Ol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-(3-(1-(4-Chlorophenyl)Cyclopropyl) -[1,2, 4]Triazolo[4,3-A]Pyridin-8-Yl)Propan-2-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:23.1
occ:1.00
 CL1 D:HJG302 0.0 23.1 1.0
C12 D:HJG302 1.7 24.8 1.0
C13 D:HJG302 2.7 24.4 1.0
C11 D:HJG302 2.7 24.9 1.0
H35 D:HJG302 2.8 27.8 0.0
H34 D:HJG302 2.8 27.8 0.0
CD2 E:TYR284 3.6 52.9 1.0
CG2 D:VAL231 3.7 25.1 1.0
CE D:MET179 3.7 22.2 1.0
C14 D:HJG302 4.0 24.0 1.0
C10 D:HJG302 4.0 24.1 1.0
CD2 D:TYR177 4.0 17.4 1.0
CG E:TYR284 4.1 52.4 1.0
O D:PRO178 4.2 19.8 1.0
CE2 E:TYR284 4.2 54.1 1.0
CB E:TYR284 4.2 51.8 1.0
CD2 D:LEU126 4.5 35.9 1.0
C9 D:HJG302 4.5 24.5 1.0
CE2 D:TYR177 4.7 18.0 1.0
CB D:TYR177 4.7 17.0 1.0
H36 D:HJG302 4.8 27.8 0.0
CG D:TYR177 4.8 17.4 1.0
H33 D:HJG302 4.8 27.8 0.0
CD D:PRO178 4.9 16.3 1.0
CD1 D:LEU126 4.9 33.6 1.0
CB D:VAL231 5.0 25.4 1.0

Chlorine binding site 4 out of 4 in 5qii

Go back to Chlorine Binding Sites List in 5qii
Chlorine binding site 4 out of 4 in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-(3-(1-(4-Chlorophenyl)Cyclopropyl) -[1,2, 4]Triazolo[4,3-A]Pyridin-8-Yl)Propan-2-Ol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-(3-(1-(4-Chlorophenyl)Cyclopropyl) -[1,2, 4]Triazolo[4,3-A]Pyridin-8-Yl)Propan-2-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl302

b:29.9
occ:1.00
 CL1 E:HJG302 0.0 29.9 1.0
C12 E:HJG302 1.7 29.2 1.0
C13 E:HJG302 2.7 26.8 1.0
C11 E:HJG302 2.7 26.9 1.0
H34 E:HJG302 2.8 27.8 0.0
H35 E:HJG302 2.8 27.8 0.0
O E:PRO178 3.6 22.0 1.0
CE E:MET179 3.8 31.8 1.0
CG2 E:VAL231 3.8 41.6 1.0
CD1 E:TYR177 3.9 20.3 1.0
CD2 D:TYR284 3.9 30.2 1.0
C14 E:HJG302 4.0 23.1 1.0
C10 E:HJG302 4.0 25.3 1.0
CD E:PRO178 4.2 13.7 1.0
CB E:TYR177 4.3 16.5 1.0
CE2 D:TYR284 4.3 30.7 1.0
CD2 E:LEU126 4.5 27.9 1.0
C9 E:HJG302 4.5 23.3 1.0
CG E:TYR177 4.5 17.2 1.0
C E:PRO178 4.6 21.9 1.0
CG E:PRO178 4.7 17.3 1.0
CG D:TYR284 4.7 30.3 1.0
N E:PRO178 4.7 12.8 1.0
CG1 E:VAL231 4.8 41.1 1.0
CE1 E:TYR177 4.8 21.1 1.0
H36 E:HJG302 4.8 27.8 0.0
H33 E:HJG302 4.8 27.8 0.0
CB E:VAL231 5.0 41.7 1.0
CB D:TYR284 5.0 32.2 1.0

Reference:

J.Li, L.J.Kennedy, S.J.Walker, H.Wang, J.J.Li, Z.Hong, S.P.O'connor, X.Y.Ye, S.Chen, S.Wu, D.S.Yoon, A.Nayeem, D.M.Camac, V.Ramamurthy, P.E.Morin, S.Sheriff, M.Wang, T.W.Harper, R.Golla, R.Seethala, T.Harrity, R.P.Ponticiello, N.N.Morgan, J.R.Taylor, R.Zebo, B.Maxwell, F.Moulin, D.A.Gordon, J.A.Robl. Discovery of Clinical Candidate Bms-823778 As An Inhibitor of Human 11 Beta-Hydroxysteroid Dehydrogenase Type 1 (11 Beta-Hsd-1). Acs Med Chem Lett V. 9 1170 2018.
ISSN: ISSN 1948-5875
PubMed: 30613321
DOI: 10.1021/ACSMEDCHEMLETT.8B00307
Page generated: Sat Jul 12 07:41:09 2025

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