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Chlorine in PDB 4w1x: Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with 1-(4-(4-(3-Chlorobenzoyl) Piperazin-1-Yl)Phenyl)Ethanone

Enzymatic activity of Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with 1-(4-(4-(3-Chlorobenzoyl) Piperazin-1-Yl)Phenyl)Ethanone

All present enzymatic activity of Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with 1-(4-(4-(3-Chlorobenzoyl) Piperazin-1-Yl)Phenyl)Ethanone:
2.6.1.62;

Protein crystallography data

The structure of Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with 1-(4-(4-(3-Chlorobenzoyl) Piperazin-1-Yl)Phenyl)Ethanone, PDB code: 4w1x was solved by B.C.Finzel, R.Dai, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.33 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.000, 66.000, 204.000, 90.00, 90.00, 90.00
R / Rfree (%) 19.8 / 22.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with 1-(4-(4-(3-Chlorobenzoyl) Piperazin-1-Yl)Phenyl)Ethanone (pdb code 4w1x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with 1-(4-(4-(3-Chlorobenzoyl) Piperazin-1-Yl)Phenyl)Ethanone, PDB code: 4w1x:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4w1x

Go back to Chlorine Binding Sites List in 4w1x
Chlorine binding site 1 out of 2 in the Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with 1-(4-(4-(3-Chlorobenzoyl) Piperazin-1-Yl)Phenyl)Ethanone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with 1-(4-(4-(3-Chlorobenzoyl) Piperazin-1-Yl)Phenyl)Ethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:19.2
occ:1.00
 CL1 B:3G9501 0.0 19.2 1.0
CAS B:3G9501 1.7 18.4 1.0
CAF B:3G9501 2.7 18.4 1.0
CAL B:3G9501 2.7 18.2 1.0
O B:GLY156 3.2 15.2 1.0
CA B:GLY227 3.7 19.3 1.0
CA B:GLY172 3.9 21.5 1.0
N B:ASP169 3.9 16.3 1.0
CD1 B:TYR157 3.9 15.7 1.0
C B:GLY172 3.9 22.5 1.0
N B:GLY173 3.9 22.2 1.0
CB B:ASP169 4.0 17.2 1.0
CAU B:3G9501 4.0 18.6 1.0
CAE B:3G9501 4.0 18.0 1.0
CB B:TYR157 4.0 15.4 1.0
CB B:CYS168 4.1 15.2 1.0
N B:GLY227 4.1 19.5 1.0
C B:GLY156 4.2 15.2 1.0
O B:HOH752 4.3 25.7 1.0
O B:ASP169 4.3 16.7 1.0
CA B:TYR157 4.3 15.2 1.0
O B:ALA226 4.4 20.6 1.0
CG B:TYR157 4.4 15.7 1.0
CA B:ASP169 4.4 16.7 1.0
C B:ALA226 4.5 19.5 1.0
O B:GLY172 4.5 22.4 1.0
CAG B:3G9501 4.5 18.5 1.0
CA B:GLY173 4.6 22.7 1.0
C B:CYS168 4.7 15.6 1.0
N B:TYR157 4.7 15.6 1.0
CA B:CYS168 4.7 15.1 1.0
N B:GLY172 4.7 21.8 1.0
SG B:CYS168 4.8 16.3 1.0
C B:ASP169 4.9 16.6 1.0
CE1 B:TYR157 4.9 15.9 1.0

Chlorine binding site 2 out of 2 in 4w1x

Go back to Chlorine Binding Sites List in 4w1x
Chlorine binding site 2 out of 2 in the Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with 1-(4-(4-(3-Chlorobenzoyl) Piperazin-1-Yl)Phenyl)Ethanone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with 1-(4-(4-(3-Chlorobenzoyl) Piperazin-1-Yl)Phenyl)Ethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:21.9
occ:1.00
 CL1 B:3G9502 0.0 21.9 1.0
CAS B:3G9502 1.7 20.9 1.0
CAF B:3G9502 2.7 20.8 1.0
CAL B:3G9502 2.7 21.4 1.0
O A:GLY156 3.2 15.3 1.0
CA A:GLY227 3.8 18.1 1.0
C A:GLY172 3.8 23.3 1.0
CD1 A:TYR157 3.9 15.1 1.0
N A:GLY173 3.9 23.7 1.0
CA A:GLY172 4.0 22.6 1.0
CAE B:3G9502 4.0 21.1 1.0
CAU B:3G9502 4.0 21.9 1.0
CB A:TYR157 4.0 14.5 1.0
CB A:ASP169 4.0 18.8 1.0
N A:ASP169 4.1 17.0 1.0
O A:HOH741 4.1 22.9 1.0
C A:GLY156 4.2 15.5 1.0
CB A:CYS168 4.2 15.3 1.0
N A:GLY227 4.3 17.8 1.0
CA A:TYR157 4.3 14.4 1.0
O A:GLY172 4.3 23.2 1.0
O A:ALA226 4.4 17.9 1.0
O A:ASP169 4.4 17.4 1.0
CG A:TYR157 4.4 15.1 1.0
CA A:GLY173 4.5 25.2 1.0
CAG B:3G9502 4.5 21.3 1.0
C A:ALA226 4.5 17.3 1.0
CA A:ASP169 4.6 17.8 1.0
N A:TYR157 4.7 15.0 1.0
C A:CYS168 4.8 15.9 1.0
CA A:CYS168 4.9 15.4 1.0
CE1 A:TYR157 4.9 15.3 1.0
N A:GLY172 4.9 22.7 1.0
SG A:CYS168 4.9 15.8 1.0
C A:ASP169 5.0 17.6 1.0
O A:HOH813 5.0 37.3 1.0

Reference:

S.W.Park, D.E.Casalena, D.J.Wilson, R.Dai, P.P.Nag, F.Liu, J.P.Boyce, J.A.Bittker, S.L.Schreiber, B.C.Finzel, D.Schnappinger, C.C.Aldrich. Target-Based Identification of Whole-Cell Active Inhibitors of Biotin Biosynthesis in Mycobacterium Tuberculosis. Chem.Biol. V. 22 76 2015.
ISSN: ISSN 1074-5521
PubMed: 25556942
DOI: 10.1016/J.CHEMBIOL.2014.11.012
Page generated: Sat Dec 12 11:17:07 2020

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