Atomistry » Fluorine » PDB 5o6j-5olv » 5ois
Atomistry »
  Fluorine »
    PDB 5o6j-5olv »
      5ois »

Fluorine in PDB 5ois: Inha (T2A Mutant) Complexed with 4-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(2-Chloro-4-Fluorobenzyl)Benzamide

Enzymatic activity of Inha (T2A Mutant) Complexed with 4-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(2-Chloro-4-Fluorobenzyl)Benzamide

All present enzymatic activity of Inha (T2A Mutant) Complexed with 4-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(2-Chloro-4-Fluorobenzyl)Benzamide:
1.3.1.9;

Protein crystallography data

The structure of Inha (T2A Mutant) Complexed with 4-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(2-Chloro-4-Fluorobenzyl)Benzamide, PDB code: 5ois was solved by M.A.Convery, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.53 / 2.24
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 105.540, 103.510, 177.220, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / 18.9

Other elements in 5ois:

The structure of Inha (T2A Mutant) Complexed with 4-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(2-Chloro-4-Fluorobenzyl)Benzamide also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Inha (T2A Mutant) Complexed with 4-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(2-Chloro-4-Fluorobenzyl)Benzamide (pdb code 5ois). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Inha (T2A Mutant) Complexed with 4-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(2-Chloro-4-Fluorobenzyl)Benzamide, PDB code: 5ois:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 5ois

Go back to Fluorine Binding Sites List in 5ois
Fluorine binding site 1 out of 4 in the Inha (T2A Mutant) Complexed with 4-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(2-Chloro-4-Fluorobenzyl)Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Inha (T2A Mutant) Complexed with 4-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(2-Chloro-4-Fluorobenzyl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:70.9
occ:1.00
 F22 B:9WK301 0.0 70.9 1.0
C21 B:9WK301 1.4 67.9 1.0
C20 B:9WK301 2.3 66.3 1.0
C23 B:9WK301 2.3 66.1 1.0
CB B:ALA206 3.2 56.9 1.0
CB B:ALA201 3.3 54.3 1.0
C24 B:9WK301 3.6 68.1 1.0
C19 B:9WK301 3.6 69.0 1.0
CG1 B:ILE202 4.1 54.8 1.0
C18 B:9WK301 4.1 68.7 1.0
N B:ILE202 4.1 55.1 1.0
C B:ALA201 4.1 59.1 1.0
CG B:LEU207 4.2 61.1 1.0
CD2 B:LEU207 4.2 60.1 1.0
O B:ALA198 4.3 59.5 1.0
CA B:ALA201 4.4 54.7 1.0
CA B:ALA206 4.6 57.6 1.0
O B:ALA201 4.6 57.7 1.0
CA B:ILE202 4.7 54.6 1.0
CD1 B:LEU207 4.7 60.5 1.0
O B:HOH542 4.8 71.5 1.0
C B:ALA206 4.9 63.5 1.0
N B:LEU207 4.9 61.5 1.0

Fluorine binding site 2 out of 4 in 5ois

Go back to Fluorine Binding Sites List in 5ois
Fluorine binding site 2 out of 4 in the Inha (T2A Mutant) Complexed with 4-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(2-Chloro-4-Fluorobenzyl)Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Inha (T2A Mutant) Complexed with 4-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(2-Chloro-4-Fluorobenzyl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F301

b:85.0
occ:1.00
 F22 D:9WK301 0.0 85.0 1.0
C21 D:9WK301 1.4 80.9 1.0
C23 D:9WK301 2.3 78.3 1.0
C20 D:9WK301 2.4 77.8 1.0
CB D:ALA206 3.2 70.5 1.0
CB D:ALA201 3.4 71.1 1.0
C24 D:9WK301 3.6 78.1 1.0
C19 D:9WK301 3.6 76.9 1.0
CG D:LEU207 3.9 73.1 1.0
CD2 D:LEU207 4.0 74.4 1.0
C D:ALA201 4.0 71.3 1.0
N D:ILE202 4.0 63.7 1.0
CG1 D:ILE202 4.1 62.4 1.0
C18 D:9WK301 4.1 75.5 1.0
O D:ALA198 4.3 72.2 1.0
CA D:ALA201 4.3 70.2 1.0
CD1 D:LEU207 4.4 70.4 1.0
O D:ALA201 4.4 72.7 1.0
CA D:ALA206 4.5 71.2 1.0
CA D:ILE202 4.5 62.7 1.0
N D:LEU207 4.7 74.2 1.0
C D:ALA206 4.7 78.3 1.0
CB D:ILE202 5.0 63.0 1.0
CL2 D:9WK301 5.0 79.7 1.0

Fluorine binding site 3 out of 4 in 5ois

Go back to Fluorine Binding Sites List in 5ois
Fluorine binding site 3 out of 4 in the Inha (T2A Mutant) Complexed with 4-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(2-Chloro-4-Fluorobenzyl)Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Inha (T2A Mutant) Complexed with 4-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(2-Chloro-4-Fluorobenzyl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F301

b:91.6
occ:1.00
 F22 F:9WK301 0.0 91.6 1.0
C21 F:9WK301 1.4 91.9 1.0
C23 F:9WK301 2.3 89.0 1.0
C20 F:9WK301 2.3 94.2 1.0
CB F:ALA206 3.2 95.8 1.0
CB F:ALA201 3.5 84.1 1.0
C24 F:9WK301 3.6 87.7 1.0
C19 F:9WK301 3.6 91.5 1.0
CG F:LEU207 3.9 94.3 1.0
CD2 F:LEU207 3.9 97.2 1.0
C18 F:9WK301 4.1 87.8 1.0
CG1 F:ILE202 4.1 81.7 1.0
N F:ILE202 4.1 81.7 1.0
C F:ALA201 4.1 87.3 1.0
CD1 F:LEU207 4.4 91.4 1.0
O F:ALA198 4.4 85.2 1.0
CA F:ALA201 4.4 83.8 1.0
O F:ALA201 4.5 88.7 1.0
CA F:ALA206 4.6 96.8 1.0
CA F:ILE202 4.6 80.8 1.0
C F:ALA206 4.7 0.1 1.0
N F:LEU207 4.7 95.7 1.0
CL2 F:9WK301 5.0 86.4 1.0

Fluorine binding site 4 out of 4 in 5ois

Go back to Fluorine Binding Sites List in 5ois
Fluorine binding site 4 out of 4 in the Inha (T2A Mutant) Complexed with 4-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(2-Chloro-4-Fluorobenzyl)Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Inha (T2A Mutant) Complexed with 4-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(2-Chloro-4-Fluorobenzyl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F301

b:89.8
occ:1.00
 F22 H:9WK301 0.0 89.8 1.0
C21 H:9WK301 1.4 90.7 1.0
C23 H:9WK301 2.3 89.5 1.0
C20 H:9WK301 2.3 92.1 1.0
CB H:ALA206 3.3 81.1 1.0
CB H:ALA201 3.5 79.8 1.0
C24 H:9WK301 3.6 89.7 1.0
C19 H:9WK301 3.6 91.7 1.0
CD2 H:LEU207 3.9 83.7 1.0
CG H:LEU207 3.9 81.2 1.0
CG1 H:ILE202 4.1 74.6 1.0
C18 H:9WK301 4.1 89.6 1.0
N H:ILE202 4.2 74.3 1.0
C H:ALA201 4.2 80.8 1.0
CD1 H:LEU207 4.4 80.6 1.0
O H:ALA198 4.5 77.1 1.0
CA H:ALA201 4.5 79.2 1.0
CA H:ALA206 4.6 81.7 1.0
O H:ALA201 4.7 81.0 1.0
CA H:ILE202 4.7 73.0 1.0
C H:ALA206 4.8 85.2 1.0
N H:LEU207 4.8 79.6 1.0

Reference:

F.Prati, F.Zuccotto, D.Fletcher, M.A.Convery, R.Fernandez-Menendez, R.Bates, L.Encinas, J.Zeng, C.W.Chung, P.De Dios Anton, A.Mendoza-Losana, C.Mackenzie, S.R.Green, M.Huggett, D.Barros, P.G.Wyatt, P.C.Ray. Screening of A Novel Fragment Library with Functional Complexity Against Mycobacterium Tuberculosis Inha. Chemmedchem V. 13 672 2018.
ISSN: ESSN 1860-7187
PubMed: 29399991
DOI: 10.1002/CMDC.201700774
Page generated: Sun Dec 13 12:29:52 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