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Chlorine 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:

Fluorine (F) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5oit

Go back to Chlorine Binding Sites List in 5oit
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl301

b:83.5
occ:1.00
 CL1 B:9WH301 0.0 83.5 1.0
C24 B:9WH301 1.7 79.0 1.0
C23 B:9WH301 2.7 77.0 1.0
C18 B:9WH301 2.7 75.5 1.0
C17 B:9WH301 3.1 69.0 1.0
SD B:MET199 3.3 75.0 1.0
CG B:MET199 3.6 71.0 1.0
CB B:ALA198 3.7 63.9 1.0
N B:MET199 3.7 66.9 1.0
C B:ALA198 3.7 70.7 1.0
N05 B:9WH301 3.8 65.3 1.0
N26 B:9WH301 3.8 67.2 1.0
CA B:MET199 3.9 65.7 1.0
O B:ALA198 3.9 71.8 1.0
N16 B:9WH301 3.9 65.6 1.0
C22 B:9WH301 4.0 77.4 1.0
C19 B:9WH301 4.0 78.7 1.0
CE B:MET103 4.1 52.0 1.0
S27 B:9WH301 4.1 66.2 1.0
C04 B:9WH301 4.2 61.1 1.0
CG2 B:ILE202 4.2 65.9 1.0
CB B:MET199 4.4 67.7 1.0
C03 B:9WH301 4.4 57.4 1.0
CA B:ALA198 4.4 64.3 1.0
C21 B:9WH301 4.5 76.1 1.0

Chlorine binding site 2 out of 4 in 5oit

Go back to Chlorine Binding Sites List in 5oit
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl301

b:84.2
occ:1.00
 CL1 D:9WH301 0.0 84.2 1.0
C24 D:9WH301 1.7 78.9 1.0
C23 D:9WH301 2.7 76.9 1.0
C18 D:9WH301 2.7 75.6 1.0
C17 D:9WH301 3.1 72.0 1.0
SD D:MET199 3.4 93.2 1.0
CG D:MET199 3.5 88.4 1.0
N05 D:9WH301 3.5 54.6 1.0
N26 D:9WH301 3.6 73.3 1.0
N D:MET199 3.7 81.0 1.0
C D:ALA198 3.7 80.0 1.0
N16 D:9WH301 3.8 70.8 1.0
O D:ALA198 3.8 79.4 1.0
S27 D:9WH301 3.8 73.2 1.0
CA D:MET199 3.8 83.0 1.0
CB D:ALA198 3.9 72.4 1.0
CE D:MET103 3.9 68.6 1.0
C22 D:9WH301 4.0 78.4 1.0
C19 D:9WH301 4.0 76.5 1.0
C04 D:9WH301 4.0 58.3 1.0
CB D:MET199 4.2 84.8 1.0
C03 D:9WH301 4.3 56.0 1.0
CA D:ALA198 4.4 72.9 1.0
C21 D:9WH301 4.5 77.7 1.0
C13 D:9WH301 4.8 72.3 1.0
N06 D:9WH301 4.9 60.0 1.0
SD D:MET103 5.0 72.6 1.0

Chlorine binding site 3 out of 4 in 5oit

Go back to Chlorine Binding Sites List in 5oit
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl301

b:81.3
occ:1.00
 CL1 F:9WH301 0.0 81.3 1.0
C24 F:9WH301 1.7 72.5 1.0
C23 F:9WH301 2.7 69.1 1.0
C18 F:9WH301 2.7 68.2 1.0
C17 F:9WH301 3.1 61.6 1.0
N05 F:9WH301 3.5 53.2 1.0
SD F:MET199 3.5 64.9 1.0
N26 F:9WH301 3.7 65.6 1.0
N16 F:9WH301 3.9 63.4 1.0
CG F:MET199 3.9 60.2 1.0
C19 F:9WH301 4.0 71.3 1.0
C22 F:9WH301 4.0 67.8 1.0
S27 F:9WH301 4.0 62.3 1.0
CG1 F:ILE202 4.1 65.5 1.0
C F:ALA198 4.1 62.6 1.0
N F:MET199 4.1 55.4 1.0
O F:ALA198 4.1 65.1 1.0
CA F:MET199 4.2 54.7 1.0
CB F:ALA198 4.2 57.9 1.0
C04 F:9WH301 4.5 52.4 1.0
C21 F:9WH301 4.5 68.6 1.0
CB F:MET199 4.6 56.7 1.0
CE F:MET103 4.7 54.3 1.0
CA F:ALA198 4.8 58.4 1.0
CB F:ILE202 4.9 64.1 1.0

Chlorine binding site 4 out of 4 in 5oit

Go back to Chlorine Binding Sites List in 5oit
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl301

b:81.8
occ:1.00
 CL1 H:9WH301 0.0 81.8 1.0
C24 H:9WH301 1.7 67.8 1.0
C23 H:9WH301 2.7 60.1 1.0
C18 H:9WH301 2.7 62.5 1.0
C17 H:9WH301 3.1 58.1 1.0
N05 H:9WH301 3.3 56.8 1.0
N26 H:9WH301 3.6 59.2 1.0
SD H:MET199 3.6 64.6 1.0
S27 H:9WH301 3.8 60.7 1.0
N16 H:9WH301 3.8 58.1 1.0
CG H:MET199 3.9 61.4 1.0
C19 H:9WH301 4.0 65.4 1.0
C22 H:9WH301 4.0 61.8 1.0
CB H:ALA198 4.1 58.1 1.0
C H:ALA198 4.1 63.4 1.0
N H:MET199 4.1 58.4 1.0
CG1 H:ILE202 4.2 65.1 1.0
O H:ALA198 4.2 64.5 1.0
CA H:MET199 4.2 57.1 1.0
C04 H:9WH301 4.3 55.8 1.0
C21 H:9WH301 4.5 62.6 1.0
CE H:MET103 4.7 52.7 1.0
CB H:MET199 4.7 58.4 1.0
CA H:ALA198 4.8 58.4 1.0
C13 H:9WH301 4.9 56.7 1.0
CB H:ILE202 5.0 64.2 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: Fri Jul 26 14:30:32 2024

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