Chlorine in PDB 7zcz: Crystal Structure of Truncated Aspartate Transcarbamoylase From Plasmodium Falciparum with Bound Inhibitor 1-(4-Chlorophenyl) Methanamine

Enzymatic activity of Crystal Structure of Truncated Aspartate Transcarbamoylase From Plasmodium Falciparum with Bound Inhibitor 1-(4-Chlorophenyl) Methanamine

All present enzymatic activity of Crystal Structure of Truncated Aspartate Transcarbamoylase From Plasmodium Falciparum with Bound Inhibitor 1-(4-Chlorophenyl) Methanamine:
2.1.3.2;

Protein crystallography data

The structure of Crystal Structure of Truncated Aspartate Transcarbamoylase From Plasmodium Falciparum with Bound Inhibitor 1-(4-Chlorophenyl) Methanamine, PDB code: 7zcz was solved by C.Wang, B.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.43 / 2.45
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 86.659, 103.628, 86.864, 90, 117.46, 90
R / Rfree (%) 17.6 / 21.8

Other elements in 7zcz:

The structure of Crystal Structure of Truncated Aspartate Transcarbamoylase From Plasmodium Falciparum with Bound Inhibitor 1-(4-Chlorophenyl) Methanamine also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Truncated Aspartate Transcarbamoylase From Plasmodium Falciparum with Bound Inhibitor 1-(4-Chlorophenyl) Methanamine (pdb code 7zcz). 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 Truncated Aspartate Transcarbamoylase From Plasmodium Falciparum with Bound Inhibitor 1-(4-Chlorophenyl) Methanamine, PDB code: 7zcz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7zcz

Go back to Chlorine Binding Sites List in 7zcz
Chlorine binding site 1 out of 2 in the Crystal Structure of Truncated Aspartate Transcarbamoylase From Plasmodium Falciparum with Bound Inhibitor 1-(4-Chlorophenyl) Methanamine


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 Truncated Aspartate Transcarbamoylase From Plasmodium Falciparum with Bound Inhibitor 1-(4-Chlorophenyl) Methanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:96.6
occ:1.00
 CL A:C2B601 0.0 96.6 1.0
CZ A:C2B601 1.7 89.2 1.0
CE2 A:C2B601 2.7 85.7 1.0
CE1 A:C2B601 2.7 86.6 1.0
HD13 A:LEU149 2.7 62.5 1.0
HE2 A:C2B601 2.8 84.8 1.0
HE1 A:C2B601 2.8 87.5 1.0
HA C:ARG109 2.8 60.6 1.0
HB2 A:LEU149 2.9 61.0 1.0
HE2 A:TYR152 3.0 55.2 1.0
HG3 C:ARG109 3.1 75.9 1.0
HG21 A:ILE148 3.2 55.9 1.0
HA A:LEU149 3.2 57.9 1.0
CD1 A:LEU149 3.5 61.2 1.0
HD11 A:LEU149 3.5 61.7 1.0
CE2 A:TYR152 3.6 55.8 1.0
CB A:LEU149 3.6 59.6 1.0
HB2 C:CYS112 3.7 48.8 1.0
HB2 C:ARG109 3.7 68.4 1.0
CA C:ARG109 3.7 60.4 1.0
CA A:LEU149 3.8 58.2 1.0
HD2 A:TYR152 3.8 50.9 1.0
CG C:ARG109 3.9 74.2 1.0
CB C:ARG109 4.0 67.1 1.0
CD2 A:C2B601 4.0 84.9 1.0
CD1 A:C2B601 4.0 86.0 1.0
CD2 A:TYR152 4.0 51.1 1.0
N A:LEU149 4.0 56.3 1.0
CG2 A:ILE148 4.1 57.5 1.0
H A:LEU149 4.1 57.6 1.0
CG A:LEU149 4.1 62.2 1.0
HB A:ILE148 4.2 56.9 1.0
HB3 C:CYS112 4.2 48.5 1.0
HG C:CYS112 4.2 30.0 0.0
HG22 A:ILE148 4.3 58.3 1.0
HD12 A:LEU149 4.3 60.7 1.0
O C:ARG109 4.3 58.0 1.0
HD21 A:LEU149 4.3 63.7 1.0
HG2 C:ARG109 4.4 74.8 1.0
CB C:CYS112 4.4 47.6 1.0
HB3 A:LEU149 4.5 60.1 1.0
CG A:C2B601 4.5 84.8 1.0
CZ A:TYR152 4.5 56.7 1.0
O A:ALA145 4.6 53.7 1.0
C C:ARG109 4.6 57.4 1.0
C A:ILE148 4.7 57.2 1.0
N C:ARG109 4.7 57.7 1.0
CB A:ILE148 4.7 56.8 1.0
HD2 A:C2B601 4.7 85.0 1.0
HD1 A:C2B601 4.7 87.8 1.0
HG23 A:ILE148 4.7 57.2 1.0
CD2 A:LEU149 4.8 63.2 1.0
OH A:TYR152 4.8 61.4 1.0
HG21 C:THR108 4.8 66.7 1.0
HB3 C:ARG109 4.9 67.6 1.0
O C:THR108 5.0 55.2 1.0
HG A:LEU149 5.0 60.6 1.0

Chlorine binding site 2 out of 2 in 7zcz

Go back to Chlorine Binding Sites List in 7zcz
Chlorine binding site 2 out of 2 in the Crystal Structure of Truncated Aspartate Transcarbamoylase From Plasmodium Falciparum with Bound Inhibitor 1-(4-Chlorophenyl) Methanamine


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 Truncated Aspartate Transcarbamoylase From Plasmodium Falciparum with Bound Inhibitor 1-(4-Chlorophenyl) Methanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:92.1
occ:1.00
 CL B:C2B601 0.0 92.1 1.0
CZ B:C2B601 1.7 83.9 1.0
CE2 B:C2B601 2.7 81.6 1.0
CE1 B:C2B601 2.7 81.0 1.0
HE1 B:C2B601 2.8 81.6 1.0
HE2 B:C2B601 2.8 83.4 1.0
HD13 B:LEU149 2.8 55.6 1.0
HA A:ARG109 2.9 62.5 1.0
HE2 B:TYR152 2.9 59.0 1.0
HB2 B:LEU149 2.9 54.1 1.0
HA B:LEU149 3.1 52.3 1.0
HG21 B:ILE148 3.2 58.8 1.0
HG3 A:ARG109 3.2 85.2 1.0
CE2 B:TYR152 3.5 59.7 1.0
HD2 B:TYR152 3.5 54.2 1.0
HB2 A:CYS112 3.5 44.7 1.0
HD11 B:LEU149 3.5 54.7 1.0
CD1 B:LEU149 3.6 54.6 1.0
CB B:LEU149 3.6 52.6 1.0
CA B:LEU149 3.7 51.7 1.0
CD2 B:TYR152 3.7 53.9 1.0
CA A:ARG109 3.8 60.9 1.0
HB3 A:CYS112 3.9 44.7 1.0
CD2 B:C2B601 3.9 86.0 1.0
CD1 B:C2B601 3.9 84.6 1.0
N B:LEU149 4.0 52.9 1.0
HB2 A:ARG109 4.1 74.7 1.0
CG A:ARG109 4.1 84.9 1.0
HG A:CYS112 4.1 30.0 0.0
CG2 B:ILE148 4.1 60.7 1.0
CB A:CYS112 4.1 44.2 1.0
H B:LEU149 4.2 53.3 1.0
O A:ARG109 4.2 49.6 1.0
CB A:ARG109 4.2 74.4 1.0
CG B:LEU149 4.2 54.3 1.0
HG22 B:ILE148 4.3 61.3 1.0
HB B:ILE148 4.3 59.0 1.0
HD12 B:LEU149 4.3 53.7 1.0
HB3 B:LEU149 4.5 53.0 1.0
CG B:C2B601 4.5 90.8 1.0
CZ B:TYR152 4.5 60.1 1.0
HG2 A:ARG109 4.5 84.1 1.0
HD21 B:LEU149 4.5 55.7 1.0
C A:ARG109 4.5 56.4 1.0
C B:ILE148 4.7 53.2 1.0
HD2 B:C2B601 4.7 87.3 1.0
HD1 B:C2B601 4.7 85.5 1.0
O B:ALA145 4.7 50.0 1.0
HG23 B:ILE148 4.7 60.0 1.0
CB B:ILE148 4.8 58.6 1.0
N A:ARG109 4.8 60.6 1.0
OH B:TYR152 4.8 64.0 1.0
SG A:CYS112 4.8 47.0 1.0
CG B:TYR152 4.9 53.5 1.0
O A:THR108 5.0 67.8 1.0
CD2 B:LEU149 5.0 55.0 1.0
HG21 A:THR108 5.0 69.5 1.0
O B:ILE148 5.0 51.1 1.0
HG B:LEU149 5.0 53.0 1.0

Reference:

C.Wang, B.Zhang, A.Kruger, X.Du, L.Visser, A.S.S.Domling, C.Wrenger, M.R.Groves. Discovery of Small-Molecule Allosteric Inhibitors of Pf Atc As Antimalarials. J.Am.Chem.Soc. V. 144 19070 2022.
ISSN: ESSN 1520-5126
PubMed: 36195578
DOI: 10.1021/JACS.2C08128
Page generated: Tue Jul 30 06:11:54 2024

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