Atomistry » Chlorine » PDB 4iik-4io3 » 4ijw
Atomistry »
  Chlorine »
    PDB 4iik-4io3 »
      4ijw »

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

Resolution Low / High (Å) 38.76 / 2.35
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.500, 94.300, 167.400, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 23.8

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-Cyclopropyl[1,2, 4]Triazolo[4,3-A]Pyridine (pdb code 4ijw). 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-Cyclopropyl[1,2, 4]Triazolo[4,3-A]Pyridine, PDB code: 4ijw:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4ijw

Go back to Chlorine Binding Sites List in 4ijw
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-Cyclopropyl[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-Cyclopropyl[1,2, 4]Triazolo[4,3-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:32.1
occ:1.00
 CL19 A:1EQ302 0.0 32.1 1.0
C16 A:1EQ302 1.7 28.8 1.0
C17 A:1EQ302 2.7 27.4 1.0
C15 A:1EQ302 2.7 27.4 1.0
CE1 B:TYR284 3.6 60.9 1.0
CG2 A:VAL231 3.6 52.8 1.0
O A:PRO178 3.7 31.5 1.0
CE A:MET179 3.7 35.1 1.0
CD2 A:TYR177 4.0 25.6 1.0
C18 A:1EQ302 4.0 29.5 1.0
C14 A:1EQ302 4.0 25.4 1.0
CD1 B:TYR284 4.1 60.0 1.0
CD1 A:LEU126 4.1 30.6 1.0
CZ B:TYR284 4.2 66.7 1.0
OH B:TYR284 4.4 66.9 1.0
CB A:TYR177 4.5 23.0 1.0
C11 A:1EQ302 4.5 27.6 1.0
CG A:TYR177 4.7 24.1 1.0
CD2 A:LEU126 4.8 36.3 1.0
CE2 A:TYR177 4.8 26.9 1.0
CD A:PRO178 4.8 24.7 1.0
C A:PRO178 4.8 30.2 1.0

Chlorine binding site 2 out of 4 in 4ijw

Go back to Chlorine Binding Sites List in 4ijw
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-Cyclopropyl[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-Cyclopropyl[1,2, 4]Triazolo[4,3-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:41.7
occ:1.00
 CL19 B:1EQ302 0.0 41.7 1.0
C16 B:1EQ302 1.7 44.5 1.0
C15 B:1EQ302 2.7 44.8 1.0
C17 B:1EQ302 2.7 45.3 1.0
O B:PRO178 3.2 16.5 1.0
CE1 A:TYR284 3.4 53.1 1.0
CG2 B:VAL231 3.6 27.0 1.0
CD1 A:TYR284 3.7 50.2 1.0
CE B:MET179 3.8 26.9 1.0
CD1 B:TYR177 3.9 28.0 1.0
C14 B:1EQ302 4.0 41.8 1.0
C18 B:1EQ302 4.0 42.2 1.0
CB B:TYR177 4.1 22.2 1.0
CD B:PRO178 4.3 17.7 1.0
CZ A:TYR284 4.3 62.0 1.0
C B:PRO178 4.3 19.3 1.0
CG B:TYR177 4.4 26.6 1.0
N B:PRO178 4.5 17.3 1.0
C11 B:1EQ302 4.5 38.8 1.0
CD1 B:LEU126 4.5 30.0 1.0
CG B:PRO178 4.6 22.2 1.0
OH A:TYR284 4.7 68.2 1.0
CG A:TYR284 4.8 47.4 1.0
C B:TYR177 4.8 23.1 1.0
CE1 B:TYR177 4.8 29.3 1.0
CA B:TYR177 4.9 19.7 1.0
CB B:MET179 4.9 20.0 1.0
CB B:VAL231 4.9 27.8 1.0

Chlorine binding site 3 out of 4 in 4ijw

Go back to Chlorine Binding Sites List in 4ijw
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-Cyclopropyl[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-Cyclopropyl[1,2, 4]Triazolo[4,3-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:24.0
occ:1.00
 CL19 D:1EQ302 0.0 24.0 1.0
C16 D:1EQ302 1.7 21.5 1.0
C15 D:1EQ302 2.7 20.4 1.0
C17 D:1EQ302 2.7 20.5 1.0
CE1 E:TYR284 3.5 76.0 1.0
CE D:MET179 3.7 25.2 1.0
CD1 E:TYR284 3.7 75.7 1.0
O D:PRO178 3.7 18.1 1.0
CD1 D:LEU126 3.9 25.4 1.0
CG2 D:VAL231 3.9 27.6 1.0
C18 D:1EQ302 4.0 19.4 1.0
C14 D:1EQ302 4.0 19.9 1.0
CD2 D:TYR177 4.3 18.1 1.0
CZ E:TYR284 4.4 80.9 1.0
C11 D:1EQ302 4.5 19.4 1.0
CG E:TYR284 4.6 74.1 1.0
CD2 D:LEU126 4.7 23.6 1.0
CB D:TYR177 4.7 17.2 1.0
CD D:PRO178 4.8 18.6 1.0
C D:PRO178 4.8 19.1 1.0
CG D:LEU126 4.9 25.4 1.0
CB D:MET179 4.9 17.7 1.0
OH E:TYR284 4.9 80.4 1.0
CG D:TYR177 4.9 17.6 1.0
SD D:MET179 5.0 28.0 1.0

Chlorine binding site 4 out of 4 in 4ijw

Go back to Chlorine Binding Sites List in 4ijw
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-Cyclopropyl[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-Cyclopropyl[1,2, 4]Triazolo[4,3-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl302

b:19.7
occ:1.00
 CL19 E:1EQ302 0.0 19.7 1.0
C16 E:1EQ302 1.8 21.8 1.0
C17 E:1EQ302 2.8 21.9 1.0
C15 E:1EQ302 2.8 22.4 1.0
O E:PRO178 3.4 22.5 1.0
CG2 E:VAL231 3.7 34.2 1.0
CE E:MET179 3.8 20.8 1.0
CE1 D:TYR284 3.8 48.9 1.0
CD1 E:LEU126 4.0 27.8 1.0
C18 E:1EQ302 4.1 21.2 1.0
C14 E:1EQ302 4.1 18.0 1.0
CD2 E:TYR177 4.1 20.6 1.0
CB E:TYR177 4.4 17.4 1.0
CD1 D:TYR284 4.4 48.7 1.0
CD E:PRO178 4.5 12.9 1.0
C E:PRO178 4.6 21.2 1.0
C11 E:1EQ302 4.6 17.3 1.0
CD2 E:LEU126 4.6 28.6 1.0
CG E:TYR177 4.7 18.0 1.0
CZ D:TYR284 4.7 54.6 1.0
CB E:MET179 4.7 17.2 1.0
OH D:TYR284 4.8 54.3 1.0
CG E:PRO178 4.8 17.0 1.0
N E:PRO178 4.9 14.4 1.0
CG E:LEU126 4.9 27.2 1.0
CB E:VAL231 5.0 34.5 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 16:47:27 2024

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy