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Fluorine in PDB 5oit: Inha (T2A Mutant) Complexed with 5-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(1-(2-Chloro-6-Fluorobenzyl)-1H-Pyrazol-3-Yl)-1,3,4- Thiadiazol-2-Amine

Enzymatic activity of Inha (T2A Mutant) Complexed with 5-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(1-(2-Chloro-6-Fluorobenzyl)-1H-Pyrazol-3-Yl)-1,3,4- Thiadiazol-2-Amine

All present enzymatic activity of Inha (T2A Mutant) Complexed with 5-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(1-(2-Chloro-6-Fluorobenzyl)-1H-Pyrazol-3-Yl)-1,3,4- Thiadiazol-2-Amine:
1.3.1.9;

Protein crystallography data

The structure of Inha (T2A Mutant) Complexed with 5-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(1-(2-Chloro-6-Fluorobenzyl)-1H-Pyrazol-3-Yl)-1,3,4- Thiadiazol-2-Amine, PDB code: 5oit 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) 68.50 / 2.58
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 104.830, 103.060, 180.980, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 19.9

Other elements in 5oit:

The structure of Inha (T2A Mutant) Complexed with 5-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(1-(2-Chloro-6-Fluorobenzyl)-1H-Pyrazol-3-Yl)-1,3,4- Thiadiazol-2-Amine 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 5-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(1-(2-Chloro-6-Fluorobenzyl)-1H-Pyrazol-3-Yl)-1,3,4- Thiadiazol-2-Amine (pdb code 5oit). 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 5-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(1-(2-Chloro-6-Fluorobenzyl)-1H-Pyrazol-3-Yl)-1,3,4- Thiadiazol-2-Amine, PDB code: 5oit:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 5oit

Go back to Fluorine Binding Sites List in 5oit
Fluorine binding site 1 out of 4 in the Inha (T2A Mutant) Complexed with 5-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(1-(2-Chloro-6-Fluorobenzyl)-1H-Pyrazol-3-Yl)-1,3,4- Thiadiazol-2-Amine


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 5-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(1-(2-Chloro-6-Fluorobenzyl)-1H-Pyrazol-3-Yl)-1,3,4- Thiadiazol-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:84.4
occ:1.00
 F20 B:9WH301 0.0 84.4 1.0
C19 B:9WH301 1.4 78.7 1.0
C18 B:9WH301 2.3 75.5 1.0
C21 B:9WH301 2.3 76.1 1.0
C17 B:9WH301 2.8 69.0 1.0
CA B:GLY104 2.9 61.6 1.0
C15 B:9WH301 3.1 59.5 1.0
N16 B:9WH301 3.1 65.6 1.0
CD1 B:LEU207 3.4 64.4 1.0
O B:MET103 3.4 63.0 1.0
N B:GLY104 3.4 60.7 1.0
CD1 B:ILE202 3.4 73.8 1.0
C B:MET103 3.6 62.3 1.0
C24 B:9WH301 3.6 79.0 1.0
C22 B:9WH301 3.6 77.4 1.0
C23 B:9WH301 4.1 77.0 1.0
C B:GLY104 4.2 67.2 1.0
C14 B:9WH301 4.3 59.2 1.0
N26 B:9WH301 4.3 67.2 1.0
CG B:MET103 4.4 56.6 1.0
CG1 B:ILE202 4.6 66.2 1.0
CG B:LEU207 4.7 66.1 1.0
CA B:MET103 4.8 55.3 1.0
N B:ILE105 4.8 66.4 1.0
CB B:ILE202 4.8 65.4 1.0
C13 B:9WH301 4.8 64.5 1.0
CB B:MET103 4.9 56.0 1.0
O B:GLY104 4.9 64.9 1.0
O B:ALA157 5.0 62.7 1.0

Fluorine binding site 2 out of 4 in 5oit

Go back to Fluorine Binding Sites List in 5oit
Fluorine binding site 2 out of 4 in the Inha (T2A Mutant) Complexed with 5-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(1-(2-Chloro-6-Fluorobenzyl)-1H-Pyrazol-3-Yl)-1,3,4- Thiadiazol-2-Amine


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 5-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(1-(2-Chloro-6-Fluorobenzyl)-1H-Pyrazol-3-Yl)-1,3,4- Thiadiazol-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F301

b:76.9
occ:1.00
 F20 D:9WH301 0.0 76.9 1.0
C19 D:9WH301 1.4 76.5 1.0
C18 D:9WH301 2.3 75.6 1.0
C21 D:9WH301 2.3 77.7 1.0
C17 D:9WH301 2.8 72.0 1.0
CA D:GLY104 3.2 69.7 1.0
C15 D:9WH301 3.3 68.0 1.0
N16 D:9WH301 3.3 70.8 1.0
C24 D:9WH301 3.6 78.9 1.0
C22 D:9WH301 3.6 78.4 1.0
CD1 D:LEU207 3.6 0.2 1.0
O D:MET103 3.7 77.7 1.0
N D:GLY104 3.8 69.2 1.0
C D:MET103 4.0 73.9 1.0
O D:ALA206 4.1 0.1 1.0
C23 D:9WH301 4.1 76.9 1.0
CB D:ALA211 4.2 87.8 1.0
C D:GLY104 4.4 74.5 1.0
CA D:LEU207 4.4 0.8 1.0
C14 D:9WH301 4.5 67.6 1.0
N26 D:9WH301 4.6 73.3 1.0
CB D:LEU207 4.6 0.9 1.0
CG D:LEU207 4.7 0.5 1.0
CG D:MET103 4.8 68.6 1.0
C D:ALA206 4.8 0.5 1.0
N D:LEU207 4.9 0.1 1.0
O D:ALA157 5.0 67.0 1.0
N D:ILE105 5.0 75.5 1.0

Fluorine binding site 3 out of 4 in 5oit

Go back to Fluorine Binding Sites List in 5oit
Fluorine binding site 3 out of 4 in the Inha (T2A Mutant) Complexed with 5-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(1-(2-Chloro-6-Fluorobenzyl)-1H-Pyrazol-3-Yl)-1,3,4- Thiadiazol-2-Amine


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 5-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(1-(2-Chloro-6-Fluorobenzyl)-1H-Pyrazol-3-Yl)-1,3,4- Thiadiazol-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F301

b:74.8
occ:1.00
 F20 F:9WH301 0.0 74.8 1.0
C19 F:9WH301 1.4 71.3 1.0
C18 F:9WH301 2.3 68.2 1.0
C21 F:9WH301 2.4 68.6 1.0
C17 F:9WH301 2.8 61.6 1.0
CA F:GLY104 2.9 59.4 1.0
N16 F:9WH301 3.2 63.4 1.0
C15 F:9WH301 3.2 63.2 1.0
N F:GLY104 3.5 58.0 1.0
CD1 F:LEU207 3.5 67.2 1.0
C24 F:9WH301 3.6 72.5 1.0
C22 F:9WH301 3.6 67.8 1.0
O F:MET103 3.7 59.3 1.0
C F:MET103 3.8 58.1 1.0
C23 F:9WH301 4.1 69.1 1.0
C F:GLY104 4.2 64.4 1.0
N26 F:9WH301 4.3 65.6 1.0
C14 F:9WH301 4.4 64.9 1.0
CG F:MET103 4.4 54.9 1.0
CG1 F:ILE202 4.7 65.5 1.0
N F:ILE105 4.8 63.6 1.0
O F:ALA157 4.8 60.2 1.0
CG2 F:ILE202 4.9 61.1 1.0
C13 F:9WH301 4.9 64.6 1.0
O F:GLY104 4.9 64.4 1.0
CD1 F:ILE202 4.9 70.6 1.0
CB F:ALA157 4.9 53.3 1.0
CG F:LEU207 4.9 69.3 1.0
CA F:MET103 4.9 51.2 1.0
CB F:MET103 5.0 52.5 1.0

Fluorine binding site 4 out of 4 in 5oit

Go back to Fluorine Binding Sites List in 5oit
Fluorine binding site 4 out of 4 in the Inha (T2A Mutant) Complexed with 5-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(1-(2-Chloro-6-Fluorobenzyl)-1H-Pyrazol-3-Yl)-1,3,4- Thiadiazol-2-Amine


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 5-((5-Amino-3-Methyl-1H-Pyrazol-1- Yl)Methyl)-N-(1-(2-Chloro-6-Fluorobenzyl)-1H-Pyrazol-3-Yl)-1,3,4- Thiadiazol-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F301

b:71.1
occ:1.00
 F20 H:9WH301 0.0 71.1 1.0
C19 H:9WH301 1.4 65.4 1.0
C18 H:9WH301 2.3 62.5 1.0
C21 H:9WH301 2.4 62.6 1.0
C17 H:9WH301 2.8 58.1 1.0
CA H:GLY104 3.0 54.7 1.0
N16 H:9WH301 3.3 58.1 1.0
C15 H:9WH301 3.3 56.7 1.0
C24 H:9WH301 3.6 67.8 1.0
C22 H:9WH301 3.6 61.8 1.0
N H:GLY104 3.7 54.8 1.0
CD1 H:LEU207 3.7 63.4 1.0
O H:MET103 3.9 59.1 1.0
C H:MET103 4.0 58.1 1.0
C23 H:9WH301 4.1 60.1 1.0
C H:GLY104 4.2 62.1 1.0
N26 H:9WH301 4.4 59.2 1.0
C14 H:9WH301 4.5 56.3 1.0
CG1 H:ILE202 4.5 65.1 1.0
CG2 H:ILE202 4.6 65.9 1.0
CG H:MET103 4.7 54.9 1.0
CD1 H:ILE202 4.8 68.8 1.0
N H:ILE105 4.8 60.7 1.0
CB H:ALA157 4.9 54.8 1.0
O H:HOH447 4.9 53.6 1.0
O H:GLY104 4.9 62.2 1.0
O H:ALA157 4.9 60.5 1.0
C13 H:9WH301 5.0 56.7 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 12:27:09 2024

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