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Chlorine 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:

Fluorine (F) 4 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 4 in 5ois

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Chlorine 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 Chlorine with other atoms in the Cl 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:Cl301

b:68.2
occ:1.00
 CL2 B:9WK301 0.0 68.2 1.0
C24 B:9WK301 1.7 68.1 1.0
C23 B:9WK301 2.7 66.1 1.0
C18 B:9WK301 2.7 68.7 1.0
C17 B:9WK301 3.0 68.1 1.0
N16 B:9WK301 3.1 65.3 1.0
O B:MET103 3.5 63.4 1.0
CA B:GLN100 3.9 57.9 1.0
O B:MET98 3.9 52.1 1.0
C21 B:9WK301 3.9 67.9 1.0
C19 B:9WK301 4.0 69.0 1.0
N B:GLN100 4.0 57.6 1.0
C14 B:9WK301 4.1 64.3 1.0
CB B:MET103 4.2 59.5 1.0
CD1 B:LEU207 4.3 60.5 1.0
SD B:MET103 4.3 64.6 1.0
C B:MET103 4.4 62.2 1.0
CD1 B:ILE202 4.4 61.7 1.0
C B:PRO99 4.4 59.9 1.0
C10 B:9WK301 4.5 61.0 1.0
C20 B:9WK301 4.5 66.3 1.0
CB B:GLN100 4.6 61.3 1.0
CG B:MET103 4.6 62.0 1.0
O B:PRO99 4.6 58.2 1.0
C11 B:9WK301 4.8 62.8 1.0
O15 B:9WK301 4.9 68.4 1.0
CA B:MET103 4.9 57.3 1.0
C B:GLN100 5.0 59.9 1.0

Chlorine binding site 2 out of 4 in 5ois

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Chlorine 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 Chlorine with other atoms in the Cl 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:Cl301

b:79.7
occ:1.00
 CL2 D:9WK301 0.0 79.7 1.0
C24 D:9WK301 1.7 78.1 1.0
C23 D:9WK301 2.7 78.3 1.0
C18 D:9WK301 2.7 75.5 1.0
C17 D:9WK301 3.1 70.0 1.0
N16 D:9WK301 3.1 67.9 1.0
O D:MET103 3.6 72.0 1.0
O D:MET98 3.8 63.9 1.0
C21 D:9WK301 3.9 80.9 1.0
C19 D:9WK301 4.0 76.9 1.0
C14 D:9WK301 4.0 68.3 1.0
SD D:MET103 4.1 71.3 1.0
CB D:MET103 4.1 65.8 1.0
CA D:GLN100 4.1 71.2 1.0
C10 D:9WK301 4.3 60.9 1.0
CD1 D:ILE202 4.3 54.3 1.0
N D:GLN100 4.3 69.5 1.0
CD1 D:LEU207 4.3 70.4 1.0
C D:MET103 4.4 70.3 1.0
CG D:MET103 4.4 67.5 1.0
CG D:GLN100 4.4 98.9 1.0
C20 D:9WK301 4.5 77.8 1.0
C D:PRO99 4.6 70.8 1.0
C11 D:9WK301 4.6 64.2 1.0
O15 D:9WK301 4.7 73.5 1.0
O D:PRO99 4.8 68.5 1.0
CA D:MET103 4.9 64.4 1.0
CG1 D:ILE202 4.9 62.4 1.0
CB D:GLN100 4.9 74.7 1.0
CB D:ALA198 4.9 63.6 1.0
CE D:MET103 5.0 65.8 1.0
F22 D:9WK301 5.0 85.0 1.0

Chlorine binding site 3 out of 4 in 5ois

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

b:86.4
occ:1.00
 CL2 F:9WK301 0.0 86.4 1.0
C24 F:9WK301 1.7 87.7 1.0
C23 F:9WK301 2.7 89.0 1.0
C18 F:9WK301 2.7 87.8 1.0
C17 F:9WK301 3.1 81.8 1.0
N16 F:9WK301 3.1 72.8 1.0
O F:MET103 3.5 79.0 1.0
O F:MET98 3.8 68.1 1.0
C21 F:9WK301 3.9 91.9 1.0
C19 F:9WK301 4.0 91.5 1.0
CA F:GLN100 4.0 73.4 1.0
CB F:MET103 4.1 67.6 1.0
SD F:MET103 4.1 71.2 1.0
C14 F:9WK301 4.1 70.9 1.0
N F:GLN100 4.1 71.9 1.0
CG F:GLN100 4.2 98.1 1.0
C F:MET103 4.4 76.2 1.0
CD1 F:LEU207 4.4 91.4 1.0
C10 F:9WK301 4.4 64.5 1.0
CG F:MET103 4.4 68.8 1.0
CD1 F:ILE202 4.5 79.3 1.0
C20 F:9WK301 4.5 94.2 1.0
C F:PRO99 4.5 71.4 1.0
O F:PRO99 4.7 68.2 1.0
CB F:GLN100 4.7 77.0 1.0
C11 F:9WK301 4.8 68.2 1.0
CA F:MET103 4.8 66.9 1.0
O15 F:9WK301 4.9 74.0 1.0
CB F:ALA198 4.9 77.3 1.0
C F:MET98 5.0 66.1 1.0
F22 F:9WK301 5.0 91.6 1.0
CE F:MET103 5.0 67.6 1.0

Chlorine binding site 4 out of 4 in 5ois

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

b:88.9
occ:1.00
 CL2 H:9WK301 0.0 88.9 1.0
C24 H:9WK301 1.7 89.7 1.0
C23 H:9WK301 2.7 89.5 1.0
C18 H:9WK301 2.7 89.6 1.0
C17 H:9WK301 3.1 84.7 1.0
N16 H:9WK301 3.2 80.5 1.0
O H:MET103 3.4 81.4 1.0
O H:MET98 3.7 73.8 1.0
CA H:GLN100 3.9 73.9 1.0
CB H:MET103 3.9 75.5 1.0
C21 H:9WK301 3.9 90.7 1.0
C19 H:9WK301 4.0 91.7 1.0
SD H:MET103 4.1 81.7 1.0
N H:GLN100 4.1 74.3 1.0
C14 H:9WK301 4.2 82.1 1.0
C H:MET103 4.2 79.7 1.0
CG H:GLN100 4.3 91.1 1.0
CD1 H:LEU207 4.3 80.6 1.0
CG H:MET103 4.3 77.5 1.0
C H:PRO99 4.4 77.3 1.0
CD1 H:ILE202 4.4 77.3 1.0
C10 H:9WK301 4.5 75.0 1.0
O H:PRO99 4.5 77.2 1.0
C20 H:9WK301 4.5 92.1 1.0
CA H:MET103 4.7 74.1 1.0
CB H:GLN100 4.7 76.7 1.0
C11 H:9WK301 4.8 79.0 1.0
O15 H:9WK301 4.9 86.3 1.0
C H:MET98 4.9 71.9 1.0
C H:GLN100 5.0 78.8 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 14:30:15 2024

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