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Chlorine in PDB 4xjo: Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with An Inhibitor Optimized From Hts Lead

Enzymatic activity of Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with An Inhibitor Optimized From Hts Lead

All present enzymatic activity of Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with An Inhibitor Optimized From Hts Lead:
2.6.1.62;

Protein crystallography data

The structure of Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with An Inhibitor Optimized From Hts Lead, PDB code: 4xjo 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) 101.63 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 63.228, 66.025, 203.256, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 20.5

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 An Inhibitor Optimized From Hts Lead (pdb code 4xjo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with An Inhibitor Optimized From Hts Lead, PDB code: 4xjo:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4xjo

Go back to Chlorine Binding Sites List in 4xjo
Chlorine binding site 1 out of 3 in the Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with An Inhibitor Optimized From Hts Lead


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 An Inhibitor Optimized From Hts Lead within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:13.4
occ:1.00
 CL9 A:41O502 0.0 13.4 1.0
C8 A:41O502 1.7 13.1 1.0
C3 A:41O502 2.7 13.1 1.0
C7 A:41O502 2.7 13.4 1.0
O A:GLY156 3.2 8.7 1.0
CA A:GLY227 3.8 11.2 1.0
C A:GLY172 3.9 16.1 1.0
CD1 A:TYR157 3.9 9.2 1.0
N A:GLY173 3.9 16.1 1.0
C4 A:41O502 4.0 13.2 1.0
C6 A:41O502 4.0 13.7 1.0
CB A:ASP169 4.0 11.5 1.0
CB A:TYR157 4.1 8.9 1.0
CA A:GLY172 4.1 15.8 1.0
N A:ASP169 4.1 10.1 1.0
O A:HOH783 4.2 17.2 1.0
N A:GLY227 4.2 10.9 1.0
C A:GLY156 4.3 8.7 1.0
CB A:CYS168 4.3 9.1 1.0
O A:GLY172 4.3 16.4 1.0
CA A:TYR157 4.4 8.8 1.0
O A:ALA226 4.4 11.7 1.0
CG A:TYR157 4.4 9.1 1.0
CA A:GLY173 4.5 16.7 1.0
O A:ASP169 4.5 11.5 1.0
C A:ALA226 4.5 11.1 1.0
C5 A:41O502 4.5 13.4 1.0
CA A:ASP169 4.6 11.1 1.0
N A:TYR157 4.7 8.7 1.0
CE1 A:TYR157 4.9 9.4 1.0
C A:CYS168 4.9 9.6 1.0
CA A:CYS168 4.9 9.2 1.0
SG A:CYS168 4.9 8.8 1.0
N A:GLY172 5.0 15.6 1.0

Chlorine binding site 2 out of 3 in 4xjo

Go back to Chlorine Binding Sites List in 4xjo
Chlorine binding site 2 out of 3 in the Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with An Inhibitor Optimized From Hts Lead


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 An Inhibitor Optimized From Hts Lead within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:12.4
occ:1.00
 CL9 B:41O502 0.0 12.4 1.0
C8 B:41O502 1.7 12.3 1.0
C3 B:41O502 2.7 12.3 1.0
C7 B:41O502 2.7 12.5 1.0
O B:GLY156 3.3 9.2 1.0
CA B:GLY227 3.8 13.4 1.0
C B:GLY172 3.8 14.8 1.0
CD1 B:TYR157 3.8 9.4 1.0
CA B:GLY172 3.9 14.4 1.0
N B:GLY173 3.9 14.9 1.0
CB B:ASP169 4.0 10.8 1.0
C4 B:41O502 4.0 12.2 1.0
C6 B:41O502 4.0 12.7 1.0
N B:ASP169 4.0 10.2 1.0
CB B:TYR157 4.1 9.2 1.0
N B:GLY227 4.2 13.0 1.0
O B:HOH729 4.2 17.7 1.0
CB B:CYS168 4.3 9.5 1.0
C B:GLY156 4.3 9.2 1.0
CA B:TYR157 4.4 9.1 1.0
O B:ASP169 4.4 10.9 1.0
O B:GLY172 4.4 14.9 1.0
CG B:TYR157 4.4 9.3 1.0
O B:ALA226 4.5 13.4 1.0
C B:ALA226 4.5 12.9 1.0
C5 B:41O502 4.5 12.5 1.0
CA B:GLY173 4.5 15.5 1.0
CA B:ASP169 4.5 10.7 1.0
N B:GLY172 4.7 14.1 1.0
N B:TYR157 4.7 9.2 1.0
C B:CYS168 4.8 9.8 1.0
CE1 B:TYR157 4.8 9.5 1.0
SG B:CYS168 4.9 9.4 1.0
CA B:CYS168 4.9 9.5 1.0
C B:ASP169 5.0 10.9 1.0

Chlorine binding site 3 out of 3 in 4xjo

Go back to Chlorine Binding Sites List in 4xjo
Chlorine binding site 3 out of 3 in the Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with An Inhibitor Optimized From Hts Lead


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with An Inhibitor Optimized From Hts Lead within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl504

b:41.9
occ:1.00
 CD B:ARG85 4.5 18.1 1.0
NE B:ARG85 4.8 18.9 1.0
O B:HOH614 4.8 22.4 1.0
O B:HOH647 4.8 24.1 1.0

Reference:

F.Liu, S.Dawadi, K.M.Maize, R.Dai, S.W.Park, D.Schnappinger, B.C.Finzel, C.C.Aldrich. Structure-Based Optimization of Pyridoxal 5'-Phosphate-Dependent Transaminase Enzyme (Bioa) Inhibitors That Target Biotin Biosynthesis in Mycobacterium Tuberculosis. J. Med. Chem. V. 60 5507 2017.
ISSN: ISSN 1520-4804
PubMed: 28594172
DOI: 10.1021/ACS.JMEDCHEM.7B00189
Page generated: Sat Dec 12 11:20:44 2020

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