Atomistry » Chlorine » PDB 5ofs-5on9 » 5oit
Atomistry »
  Chlorine »
    PDB 5ofs-5on9 »
      5oit »

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: Sat Jul 12 06:46:10 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy