Atomistry » Chlorine » PDB 4iij-4io2 » 4ijv
Atomistry »
  Chlorine »
    PDB 4iij-4io2 »
      4ijv »

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: Sat Dec 12 10:45:59 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy