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Chlorine in PDB 5qij: Crystal Structure of Murine 11B- Hydroxysteroiddehydrogenase 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 Murine 11B- Hydroxysteroiddehydrogenase 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 Murine 11B- Hydroxysteroiddehydrogenase 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 Murine 11B- Hydroxysteroiddehydrogenase Complexed with 2-(3-(1-(4- Chlorophenyl)Cyclopropyl)-[1,2,4]Triazolo[4,3- A]Pyridin-8- Yl)Propan-2-Ol, PDB code: 5qij was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.11 / 2.65
Space group P 41 2 2
Cell size a, b, c (Å), α, β, γ (°) 96.300, 96.300, 198.800, 90.00, 90.00, 90.00
R / Rfree (%) 21.1 / 23.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Murine 11B- Hydroxysteroiddehydrogenase Complexed with 2-(3-(1-(4- Chlorophenyl)Cyclopropyl)-[1,2,4]Triazolo[4,3- A]Pyridin-8- Yl)Propan-2-Ol (pdb code 5qij). 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 Murine 11B- Hydroxysteroiddehydrogenase Complexed with 2-(3-(1-(4- Chlorophenyl)Cyclopropyl)-[1,2,4]Triazolo[4,3- A]Pyridin-8- Yl)Propan-2-Ol, PDB code: 5qij:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5qij

Go back to Chlorine Binding Sites List in 5qij
Chlorine binding site 1 out of 4 in the Crystal Structure of Murine 11B- Hydroxysteroiddehydrogenase 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 Murine 11B- Hydroxysteroiddehydrogenase 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:74.2
occ:1.00
 CL1 A:HJG302 0.0 74.2 1.0
C12 A:HJG302 1.7 63.9 1.0
C11 A:HJG302 2.7 57.0 1.0
C13 A:HJG302 2.7 59.2 1.0
H34 A:HJG302 2.8 51.1 0.0
H35 A:HJG302 2.8 51.1 0.0
CB A:THR124 3.4 69.1 1.0
O A:SER125 3.4 64.4 1.0
CG2 A:ILE180 3.5 53.2 1.0
C A:SER125 3.6 64.5 1.0
OG1 A:THR124 3.7 69.4 1.0
C A:THR124 3.8 65.3 1.0
N A:SER125 3.8 62.7 1.0
N A:LEU126 3.9 59.8 1.0
C10 A:HJG302 4.0 57.0 1.0
C14 A:HJG302 4.0 57.8 1.0
O A:MET179 4.1 54.5 1.0
O A:THR124 4.1 63.9 1.0
CB A:ILE180 4.1 52.6 1.0
CA A:SER125 4.2 62.1 1.0
CA A:THR124 4.2 60.7 1.0
CA A:LEU126 4.2 58.8 1.0
CA A:ILE180 4.3 50.1 1.0
CG2 A:THR124 4.3 66.0 1.0
CB A:TYR183 4.5 45.7 1.0
C9 A:HJG302 4.5 59.9 1.0
CD1 A:LEU126 4.8 62.9 1.0
H33 A:HJG302 4.8 51.1 0.0
H36 A:HJG302 4.8 51.1 0.0
CD2 A:LEU126 4.9 65.8 1.0
C A:MET179 5.0 55.4 1.0

Chlorine binding site 2 out of 4 in 5qij

Go back to Chlorine Binding Sites List in 5qij
Chlorine binding site 2 out of 4 in the Crystal Structure of Murine 11B- Hydroxysteroiddehydrogenase 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 Murine 11B- Hydroxysteroiddehydrogenase 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:Cl301

b:74.4
occ:1.00
 CL1 B:HJG301 0.0 74.4 1.0
C12 B:HJG301 1.7 64.2 1.0
C11 B:HJG301 2.7 58.3 1.0
C13 B:HJG301 2.7 58.4 1.0
H35 B:HJG301 2.8 51.1 0.0
H34 B:HJG301 2.9 51.1 0.0
CB B:PHE279 3.7 66.3 1.0
CG B:PHE279 3.7 68.2 1.0
CD2 B:PHE279 3.9 70.5 1.0
CD1 A:LEU267 3.9 55.9 1.0
C10 B:HJG301 4.0 57.2 1.0
C14 B:HJG301 4.0 57.9 1.0
CG2 B:ILE275 4.1 44.8 1.0
CD1 B:PHE279 4.2 71.5 1.0
SD B:MET276 4.5 65.4 1.0
C9 B:HJG301 4.5 60.2 1.0
O B:ILE275 4.6 51.1 1.0
CE2 B:PHE279 4.6 73.2 1.0
CA B:MET276 4.6 52.6 1.0
H36 B:HJG301 4.8 51.1 0.0
C B:ILE275 4.8 51.6 1.0
N B:MET276 4.8 51.8 1.0
H33 B:HJG301 4.8 51.1 0.0
CE1 B:PHE279 4.9 72.3 1.0

Chlorine binding site 3 out of 4 in 5qij

Go back to Chlorine Binding Sites List in 5qij
Chlorine binding site 3 out of 4 in the Crystal Structure of Murine 11B- Hydroxysteroiddehydrogenase 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 Murine 11B- Hydroxysteroiddehydrogenase 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:Cl303

b:64.1
occ:1.00
 CL1 B:HJG303 0.0 64.1 1.0
C12 B:HJG303 1.7 58.7 1.0
C11 B:HJG303 2.7 53.7 1.0
C13 B:HJG303 2.7 55.3 1.0
H34 B:HJG303 2.8 51.1 0.0
H35 B:HJG303 2.8 51.1 0.0
CB B:THR124 3.4 63.2 1.0
O B:SER125 3.4 52.6 1.0
C B:SER125 3.6 53.6 1.0
CG2 B:ILE180 3.6 39.9 1.0
OG1 B:THR124 3.7 64.7 1.0
C B:THR124 3.8 55.6 1.0
N B:SER125 3.8 51.6 1.0
N B:LEU126 3.9 50.1 1.0
C10 B:HJG303 4.0 52.2 1.0
C14 B:HJG303 4.0 53.0 1.0
O B:THR124 4.1 54.6 1.0
O B:MET179 4.1 42.1 1.0
CA B:SER125 4.2 51.8 1.0
CA B:THR124 4.2 53.5 1.0
CA B:LEU126 4.2 49.7 1.0
CA B:ILE180 4.3 37.5 1.0
CB B:ILE180 4.3 39.4 1.0
CG2 B:THR124 4.3 61.5 1.0
CB B:TYR183 4.5 36.0 1.0
C9 B:HJG303 4.5 53.8 1.0
CD1 B:LEU126 4.8 56.3 1.0
H33 B:HJG303 4.8 51.1 0.0
H36 B:HJG303 4.8 51.1 0.0
CD2 B:LEU126 4.9 62.5 1.0

Chlorine binding site 4 out of 4 in 5qij

Go back to Chlorine Binding Sites List in 5qij
Chlorine binding site 4 out of 4 in the Crystal Structure of Murine 11B- Hydroxysteroiddehydrogenase 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 Murine 11B- Hydroxysteroiddehydrogenase 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:Cl304

b:59.9
occ:1.00
 CL1 B:HJG304 0.0 59.9 1.0
C12 B:HJG304 1.7 57.8 1.0
C11 B:HJG304 2.7 54.6 1.0
C13 B:HJG304 2.7 55.5 1.0
H34 B:HJG304 2.8 51.1 0.0
H35 B:HJG304 2.9 51.1 0.0
CB A:PHE279 3.8 51.2 1.0
CD1 B:LEU267 3.8 42.4 1.0
CG A:PHE279 3.9 53.8 1.0
C10 B:HJG304 4.0 53.4 1.0
C14 B:HJG304 4.0 54.7 1.0
CD2 A:PHE279 4.1 57.2 1.0
CG A:MET276 4.2 49.7 1.0
CG2 A:ILE275 4.2 41.5 1.0
CA A:MET276 4.3 39.9 1.0
O A:ILE275 4.5 44.5 1.0
C9 B:HJG304 4.5 56.2 1.0
CD1 A:PHE279 4.6 57.4 1.0
N A:MET276 4.7 39.3 1.0
C A:ILE275 4.8 43.7 1.0
CB A:MET276 4.8 43.4 1.0
H33 B:HJG304 4.8 51.1 0.0
H36 B:HJG304 4.8 51.1 0.0
CE2 A:PHE279 4.9 60.1 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 Dec 12 12:17:40 2020

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