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Chlorine in PDB 4ijv: Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine

Enzymatic activity of Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine

All present enzymatic activity of Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine:
1.1.1.146;

Protein crystallography data

The structure of Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine, PDB code: 4ijv was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.98 / 2.35
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.400, 94.000, 167.800, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 21.3

Other elements in 4ijv:

The structure of Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine also contains other interesting chemical elements:

Fluorine (F) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine (pdb code 4ijv). 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 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine, PDB code: 4ijv:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4ijv

Go back to Chlorine Binding Sites List in 4ijv
Chlorine binding site 1 out of 4 in the Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine


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 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:33.9
occ:1.00
 CL19 A:1EN302 0.0 33.9 1.0
C16 A:1EN302 1.7 31.4 1.0
C15 A:1EN302 2.7 32.0 1.0
C17 A:1EN302 2.7 28.7 1.0
CE A:MET179 3.7 27.1 1.0
CG2 A:VAL231 3.7 42.7 1.0
CD2 B:TYR284 3.8 56.8 1.0
O A:PRO178 3.8 25.1 1.0
C18 A:1EN302 4.0 28.1 1.0
C14 A:1EN302 4.0 30.4 1.0
CD2 A:TYR177 4.0 24.1 1.0
CD1 A:LEU126 4.1 29.7 1.0
CG B:TYR284 4.2 55.7 1.0
CE2 B:TYR284 4.4 58.0 1.0
CB B:TYR284 4.4 53.7 1.0
CB A:TYR177 4.5 21.2 1.0
C11 A:1EN302 4.5 28.4 1.0
CG A:TYR177 4.7 22.8 1.0
CD A:PRO178 4.9 22.0 1.0
CE2 A:TYR177 4.9 25.1 1.0

Chlorine binding site 2 out of 4 in 4ijv

Go back to Chlorine Binding Sites List in 4ijv
Chlorine binding site 2 out of 4 in the Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine


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 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:26.1
occ:1.00
 CL19 B:1EN302 0.0 26.1 1.0
C16 B:1EN302 1.7 24.3 1.0
C17 B:1EN302 2.7 22.7 1.0
C15 B:1EN302 2.7 23.3 1.0
CG2 B:VAL231 3.6 24.1 1.0
CE B:MET179 3.6 25.4 1.0
O B:PRO178 3.7 19.1 1.0
CD2 A:TYR284 3.8 31.3 1.0
CD2 B:TYR177 4.0 19.5 1.0
C18 B:1EN302 4.0 20.4 1.0
C14 B:1EN302 4.0 23.4 1.0
CD1 B:LEU126 4.2 30.8 1.0
CG A:TYR284 4.3 30.8 1.0
CE2 A:TYR284 4.3 32.2 1.0
CB B:TYR177 4.4 18.5 1.0
CB A:TYR284 4.5 32.7 1.0
C11 B:1EN302 4.6 22.5 1.0
CG B:TYR177 4.6 19.5 1.0
CD B:PRO178 4.7 17.2 1.0
CE2 B:TYR177 4.9 20.4 1.0
C B:PRO178 4.9 19.4 1.0
CB B:VAL231 4.9 24.7 1.0
CG B:PRO178 5.0 21.3 1.0

Chlorine binding site 3 out of 4 in 4ijv

Go back to Chlorine Binding Sites List in 4ijv
Chlorine binding site 3 out of 4 in the Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine


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 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:22.3
occ:1.00
 CL19 D:1EN302 0.0 22.3 1.0
C16 D:1EN302 1.7 21.1 1.0
C17 D:1EN302 2.7 19.1 1.0
C15 D:1EN302 2.7 17.9 1.0
CE D:MET179 3.6 25.6 1.0
CG2 D:VAL231 3.9 30.8 1.0
O D:PRO178 3.9 18.0 1.0
CD1 D:LEU126 3.9 27.9 1.0
CD2 E:TYR284 4.0 58.7 1.0
C18 D:1EN302 4.0 17.4 1.0
C14 D:1EN302 4.0 17.3 1.0
CD2 D:TYR177 4.3 16.0 1.0
CG E:TYR284 4.3 58.8 1.0
CB E:TYR284 4.4 59.3 1.0
C11 D:1EN302 4.5 17.0 1.0
CE2 E:TYR284 4.6 59.4 1.0
CB D:TYR177 4.9 13.7 1.0
CD D:PRO178 4.9 15.6 1.0

Chlorine binding site 4 out of 4 in 4ijv

Go back to Chlorine Binding Sites List in 4ijv
Chlorine binding site 4 out of 4 in the Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine


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 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl302

b:22.9
occ:1.00
 CL19 E:1EN302 0.0 22.9 1.0
C16 E:1EN302 1.7 23.9 1.0
C17 E:1EN302 2.7 22.4 1.0
C15 E:1EN302 2.7 23.2 1.0
CE E:MET179 3.6 22.1 1.0
O E:PRO178 3.7 16.2 1.0
CD2 D:TYR284 3.8 57.6 1.0
CD1 E:LEU126 3.9 24.6 1.0
C18 E:1EN302 4.0 22.4 1.0
CG2 E:VAL231 4.0 45.6 1.0
CG D:TYR284 4.0 57.0 1.0
C14 E:1EN302 4.1 20.9 1.0
CD2 E:TYR177 4.1 18.2 1.0
CE2 D:TYR284 4.2 58.1 1.0
CB D:TYR284 4.4 56.6 1.0
CB E:TYR177 4.5 16.1 1.0
CD1 D:TYR284 4.6 58.2 1.0
C11 E:1EN302 4.6 20.0 1.0
CZ D:TYR284 4.7 64.3 1.0
CG E:TYR177 4.8 17.7 1.0
CD E:PRO178 4.8 14.9 1.0
C E:PRO178 4.8 17.1 1.0
CE1 D:TYR284 4.9 58.6 1.0
CE2 E:TYR177 4.9 19.1 1.0
CB E:MET179 4.9 17.1 1.0

Reference:

J.Li, L.J.Kennedy, H.Wang, J.J.Li, S.J.Walker, Z.Hong, S.P.O'connor, A.Nayeem, D.M.Camac, P.E.Morin, S.Sheriff, M.Wang, T.Harper, R.Golla, R.Seethala, T.Harrity, R.P.Ponticiello, N.N.Morgan, J.R.Taylor, R.Zebo, D.A.Gordon, J.A.Robl. Optimization of 1,2,4-Triazolopyridines As Inhibitors of Human 11 Beta-Hydroxysteroid Dehydrogenase Type 1 (11 Beta-Hsd-1). Acs Med Chem Lett V. 5 803 2014.
ISSN: ISSN 1464-3405
PubMed: 25050169
DOI: 10.1021/ML500144H
Page generated: Sun Jul 21 16:46:58 2024

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