Chlorine in PDB 7y1g: Crystal Structure of Human Prkaca Complexed with DS01080522

All present enzymatic activity of Crystal Structure of Human Prkaca Complexed with DS01080522:
2.7.11.11;

The structure of Crystal Structure of Human Prkaca Complexed with DS01080522, PDB code: 7y1g was solved by M.Suzuki, O.Ubukata, A.Toyoda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	92.221, 87.63, 113.476, 90, 106.72, 90
R / Rfree (%)	18.6 / 23.7

The structure of Crystal Structure of Human Prkaca Complexed with DS01080522 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Human Prkaca Complexed with DS01080522 (pdb code 7y1g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Prkaca Complexed with DS01080522, PDB code: 7y1g:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Human Prkaca Complexed with DS01080522


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 Human Prkaca Complexed with DS01080522 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl500 b:26.2 occ:1.00 CL1 A:I5G500 0.0 26.2 1.0 C1 A:I5G500 1.7 24.2 1.0 N1 A:I5G500 2.6 22.6 1.0 C2 A:I5G500 2.7 24.9 1.0 C6 A:I5G500 3.0 26.1 1.0 CZ A:PHE327 3.1 26.8 1.0 CE2 A:PHE327 3.5 27.2 1.0 O A:VAL123 3.5 27.8 1.0 CE1 A:TYR122 3.7 25.8 1.0 CD1 A:TYR122 3.7 26.4 1.0 C3 A:I5G500 3.8 21.9 1.0 CE1 A:PHE327 3.9 24.6 1.0 C4 A:I5G500 3.9 25.1 1.0 CD1 A:LEU49 4.0 23.4 1.0 N A:VAL123 4.1 25.2 1.0 CD1 A:LEU173 4.2 24.5 1.0 CB A:ALA70 4.2 26.9 1.0 C A:VAL123 4.3 24.8 1.0 C23 A:I5G500 4.4 29.3 1.0 C5 A:I5G500 4.4 23.0 1.0 CD2 A:PHE327 4.6 25.6 1.0 CA A:VAL123 4.6 24.0 1.0 CB A:VAL123 4.8 22.8 1.0 CD2 A:LEU49 4.8 27.1 1.0 CG A:LEU49 4.8 27.1 1.0 CD1 A:PHE327 4.9 24.6 1.0 CG A:TYR122 4.9 28.6 1.0 CZ A:TYR122 4.9 30.6 1.0 CB A:LEU49 5.0 28.3 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human Prkaca Complexed with DS01080522


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 Human Prkaca Complexed with DS01080522 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl500 b:62.1 occ:1.00 CL2 A:I5G500 0.0 62.1 1.0 C18 A:I5G500 1.7 43.9 1.0 C13 A:I5G500 2.7 39.5 1.0 C17 A:I5G500 2.8 42.1 1.0 C16 A:I5G500 3.2 45.6 1.0 C A:THR51 3.3 37.0 1.0 CA A:THR51 3.4 32.6 1.0 N A:GLY52 3.5 35.0 1.0 N A:THR51 3.6 29.5 1.0 O A:GLY50 3.7 28.8 1.0 CG2 A:VAL57 3.7 22.7 1.0 O A:THR51 3.7 39.0 1.0 CA A:ARG56 3.7 30.4 1.0 C A:GLY50 3.7 30.2 1.0 O A:GLY55 3.8 30.2 1.0 N3 A:I5G500 3.8 49.5 1.0 C A:ARG56 3.9 27.7 1.0 C12 A:I5G500 4.0 36.3 1.0 CA A:GLY52 4.0 33.9 1.0 N A:VAL57 4.0 25.5 1.0 C15 A:I5G500 4.0 40.3 1.0 C A:GLY55 4.1 33.0 1.0 N A:ARG56 4.1 31.6 1.0 O A:ARG56 4.4 30.0 1.0 C14 A:I5G500 4.5 37.8 1.0 CB A:VAL57 4.6 23.3 1.0 CA A:GLY50 4.7 28.8 1.0 CB A:THR51 4.9 32.1 1.0 CA A:VAL57 4.9 24.0 1.0 CB A:ARG56 5.0 33.5 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Human Prkaca Complexed with DS01080522


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 Human Prkaca Complexed with DS01080522 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:29.3 occ:1.00 CL1 B:I5G401 0.0 29.3 1.0 C1 B:I5G401 1.7 26.5 1.0 N1 B:I5G401 2.7 23.6 1.0 C2 B:I5G401 2.7 25.6 1.0 C6 B:I5G401 2.9 26.1 1.0 O B:VAL123 3.4 31.0 1.0 CZ B:PHE327 3.5 29.2 1.0 CD1 B:TYR122 3.8 25.4 1.0 CE1 B:TYR122 3.9 25.8 1.0 C3 B:I5G401 3.9 22.3 1.0 CE2 B:PHE327 4.0 30.1 1.0 C4 B:I5G401 4.0 25.6 1.0 CB B:ALA70 4.0 23.1 1.0 CD1 B:LEU49 4.1 27.3 1.0 N B:VAL123 4.1 26.7 1.0 C B:VAL123 4.2 25.8 1.0 C23 B:I5G401 4.4 27.7 1.0 CE1 B:PHE327 4.4 27.3 1.0 C5 B:I5G401 4.5 23.4 1.0 CA B:VAL123 4.6 25.2 1.0 CD1 B:LEU173 4.7 38.6 1.0 CB B:VAL123 4.9 23.2 1.0 CG B:LEU49 5.0 32.3 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human Prkaca Complexed with DS01080522


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Prkaca Complexed with DS01080522 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:60.0 occ:1.00 CL2 B:I5G401 0.0 60.0 1.0 C18 B:I5G401 1.7 44.5 1.0 C13 B:I5G401 2.6 39.4 1.0 C17 B:I5G401 2.7 43.6 1.0 C16 B:I5G401 3.1 47.8 1.0 N B:GLY52 3.6 36.9 1.0 C B:THR51 3.7 38.3 1.0 CG2 B:VAL57 3.7 25.6 1.0 N3 B:I5G401 3.8 50.9 1.0 C12 B:I5G401 3.9 36.7 1.0 CA B:ARG56 4.0 30.1 1.0 C15 B:I5G401 4.0 38.7 1.0 CA B:THR51 4.0 37.4 1.0 O B:THR51 4.1 37.9 1.0 O B:HOH611 4.1 45.0 1.0 O B:GLY55 4.1 34.0 1.0 CA B:GLY52 4.1 33.1 1.0 C B:ARG56 4.1 29.0 1.0 O B:HOH620 4.2 41.6 1.0 N B:THR51 4.2 36.5 1.0 O B:GLY50 4.2 33.9 1.0 N B:VAL57 4.2 24.0 1.0 C B:GLY50 4.2 34.8 1.0 N B:ARG56 4.2 29.2 1.0 C B:GLY55 4.3 32.8 1.0 C14 B:I5G401 4.5 36.4 1.0 O B:ARG56 4.7 30.2 1.0 CB B:VAL57 4.7 26.2 1.0

A.Toyota, M.Goto, M.Miyamoto, Y.Nagashima, S.Iwasaki, T.Komatsu, T.Momose, K.Yoshida, T.Tsukada, T.Matsufuji, A.Ohno, M.Suzuki, O.Ubukata, Y.Kaneta. Novel Protein Kinase Camp-Activated Catalytic Subunit Alpha (Prkaca) Inhibitor Shows Anti-Tumor Activity in A Fibrolamellar Hepatocellular Carcinoma Model. Biochem.Biophys.Res.Commun. V. 621 157 2022.
ISSN: ESSN 1090-2104
PubMed: 35839742
DOI: 10.1016/J.BBRC.2022.07.008