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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: Thu Aug 1 12:26:41 2024

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