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Chlorine in PDB 3ndm: Crystal Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent Isoquinolone Derivative

Enzymatic activity of Crystal Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent Isoquinolone Derivative

All present enzymatic activity of Crystal Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent Isoquinolone Derivative:
2.7.1.37;

Protein crystallography data

The structure of Crystal Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent Isoquinolone Derivative, PDB code: 3ndm was solved by X.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.53 / 3.30
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 162.784, 83.553, 177.962, 90.00, 119.95, 90.00
R / Rfree (%) 24.1 / 31

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent Isoquinolone Derivative (pdb code 3ndm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent Isoquinolone Derivative, PDB code: 3ndm:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3ndm

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Chlorine binding site 1 out of 6 in the Crystal Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent Isoquinolone Derivative


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 Rho-Associated Protein Kinase (ROCK1) with A Potent Isoquinolone Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl900

b:0.9
occ:1.00
 CL24 B:3ND900 0.0 0.9 1.0
C21 B:3ND900 1.7 0.9 1.0
C22 B:3ND900 2.7 0.9 1.0
C20 B:3ND900 2.7 0.9 1.0
CE B:LYS105 3.7 0.1 1.0
N B:GLU89 3.8 0.6 1.0
C B:GLY88 3.9 0.9 1.0
N B:GLY85 3.9 0.8 1.0
CA B:GLY85 4.0 0.9 1.0
C19 B:3ND900 4.0 0.9 1.0
C23 B:3ND900 4.0 0.9 1.0
N B:GLY88 4.1 0.5 1.0
O B:GLY88 4.2 0.3 1.0
CA B:GLU89 4.3 0.9 1.0
CA B:GLY88 4.3 0.4 1.0
CD2 B:LEU107 4.4 84.9 1.0
C18 B:3ND900 4.5 0.9 1.0
CG B:LYS105 4.5 0.7 1.0
NZ B:LYS105 4.5 0.3 1.0
C B:GLY85 4.6 0.6 1.0
C B:GLU89 4.6 0.3 1.0
CD B:LYS105 4.6 0.8 1.0
O B:LEU106 4.7 0.6 1.0
C B:ARG84 4.8 0.1 1.0
O B:GLU89 4.8 0.9 1.0
C B:PHE87 4.9 0.9 1.0
N B:PHE87 4.9 0.0 1.0
CG2 B:VAL90 4.9 0.2 1.0
O B:GLY85 5.0 0.1 1.0

Chlorine binding site 2 out of 6 in 3ndm

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Chlorine binding site 2 out of 6 in the Crystal Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent Isoquinolone Derivative


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 Rho-Associated Protein Kinase (ROCK1) with A Potent Isoquinolone Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl900

b:0.9
occ:1.00
 CL26 B:3ND900 0.0 0.9 1.0
C8 B:3ND900 1.7 0.9 1.0
C7 B:3ND900 2.6 0.9 1.0
C9 B:3ND900 2.7 0.9 1.0
N11 B:3ND900 2.9 0.9 1.0
C12 B:3ND900 3.8 0.9 1.0
C10 B:3ND900 3.9 0.9 1.0
C6 B:3ND900 3.9 0.9 1.0
O B:ILE82 4.1 0.3 1.0
CA B:GLY83 4.3 0.8 1.0
O27 B:3ND900 4.3 0.9 1.0
C17 B:3ND900 4.4 0.9 1.0
CG2 B:VAL90 4.4 0.2 1.0
C5 B:3ND900 4.4 0.9 1.0
CG1 B:ILE82 4.5 0.3 1.0
C B:ILE82 4.5 0.1 1.0
CD1 B:LEU205 4.6 0.5 1.0
N B:GLY83 4.7 1.0 1.0
C13 B:3ND900 4.7 0.9 1.0
CB B:VAL90 4.8 0.0 1.0
CD1 B:ILE82 4.8 0.3 1.0
C23 B:3ND900 4.9 0.9 1.0

Chlorine binding site 3 out of 6 in 3ndm

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Chlorine binding site 3 out of 6 in the Crystal Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent Isoquinolone Derivative


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 Rho-Associated Protein Kinase (ROCK1) with A Potent Isoquinolone Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl900

b:0.9
occ:1.00
 CL24 C:3ND900 0.0 0.9 1.0
C21 C:3ND900 1.7 0.9 1.0
C20 C:3ND900 2.7 0.9 1.0
C22 C:3ND900 2.7 0.9 1.0
N C:GLU89 3.7 0.5 1.0
CE C:LYS105 4.0 0.5 1.0
C19 C:3ND900 4.0 0.9 1.0
C23 C:3ND900 4.0 0.9 1.0
C C:GLY88 4.1 0.2 1.0
CA C:GLY85 4.1 0.8 1.0
N C:GLY85 4.2 0.6 1.0
CA C:GLU89 4.3 0.9 1.0
N C:GLY88 4.3 0.8 1.0
CA C:GLY88 4.4 0.7 1.0
C18 C:3ND900 4.5 0.9 1.0
CG C:LYS105 4.5 0.1 1.0
CD C:LYS105 4.5 0.3 1.0
NZ C:LYS105 4.6 99.8 1.0
C C:GLU89 4.7 0.3 1.0
O C:GLY88 4.7 0.6 1.0
O C:LEU106 4.7 0.3 1.0
C C:GLY85 4.7 0.4 1.0
CD2 C:LEU107 4.7 0.6 1.0
C C:PHE87 5.0 0.8 1.0

Chlorine binding site 4 out of 6 in 3ndm

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Chlorine binding site 4 out of 6 in the Crystal Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent Isoquinolone Derivative


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 Rho-Associated Protein Kinase (ROCK1) with A Potent Isoquinolone Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl900

b:0.9
occ:1.00
 CL26 C:3ND900 0.0 0.9 1.0
C8 C:3ND900 1.7 0.9 1.0
C9 C:3ND900 2.6 0.9 1.0
C7 C:3ND900 2.7 0.9 1.0
N11 C:3ND900 2.8 0.9 1.0
O C:ILE82 3.3 85.9 1.0
CA C:GLY83 3.6 0.5 1.0
C12 C:3ND900 3.7 0.9 1.0
CG1 C:ILE82 3.7 0.2 1.0
C C:ILE82 3.7 84.7 1.0
N C:GLY83 3.9 0.6 1.0
C10 C:3ND900 3.9 0.9 1.0
C6 C:3ND900 4.0 0.9 1.0
C17 C:3ND900 4.2 0.9 1.0
O27 C:3ND900 4.2 0.9 1.0
CD1 C:ILE82 4.3 0.3 1.0
CE2 C:PHE368 4.4 0.9 1.0
C5 C:3ND900 4.5 0.9 1.0
CB C:VAL90 4.5 0.0 1.0
CB C:ILE82 4.5 0.8 1.0
C13 C:3ND900 4.6 0.9 1.0
CG2 C:VAL90 4.6 97.2 1.0
CD2 C:PHE368 4.7 0.2 1.0
C23 C:3ND900 4.7 0.9 1.0
CA C:ILE82 4.8 84.0 1.0
C18 C:3ND900 4.9 0.9 1.0
C C:GLY83 4.9 0.1 1.0
CZ C:PHE368 5.0 0.9 1.0

Chlorine binding site 5 out of 6 in 3ndm

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Chlorine binding site 5 out of 6 in the Crystal Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent Isoquinolone Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent Isoquinolone Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl900

b:0.3
occ:1.00
 CL24 D:3ND900 0.0 0.3 1.0
C21 D:3ND900 1.7 0.3 1.0
C20 D:3ND900 2.7 0.3 1.0
C22 D:3ND900 2.7 0.3 1.0
CE D:LYS105 3.4 82.3 1.0
N D:GLU89 3.5 0.3 1.0
C D:GLY88 3.7 0.5 1.0
C19 D:3ND900 4.0 0.3 1.0
C23 D:3ND900 4.0 0.3 1.0
N D:GLY88 4.0 0.0 1.0
CA D:GLU89 4.0 0.7 1.0
CD D:LYS105 4.0 81.1 1.0
CA D:GLY88 4.1 0.9 1.0
N D:GLY85 4.1 0.8 1.0
CA D:GLY85 4.1 0.8 1.0
CG D:LYS105 4.2 82.0 1.0
CD2 D:LEU107 4.2 0.8 1.0
O D:GLY88 4.3 0.8 1.0
O D:LEU106 4.3 0.9 1.0
NZ D:LYS105 4.3 79.6 1.0
C D:GLU89 4.4 0.1 1.0
C18 D:3ND900 4.5 0.3 1.0
C D:GLY85 4.6 0.8 1.0
O D:GLU89 4.8 0.6 1.0
C D:PHE87 4.8 0.3 1.0
C D:ARG84 5.0 0.0 1.0
N D:PHE87 5.0 0.5 1.0
N D:VAL90 5.0 0.7 1.0

Chlorine binding site 6 out of 6 in 3ndm

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Chlorine binding site 6 out of 6 in the Crystal Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent Isoquinolone Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent Isoquinolone Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl900

b:0.3
occ:1.00
 CL26 D:3ND900 0.0 0.3 1.0
C8 D:3ND900 1.7 0.3 1.0
C9 D:3ND900 2.7 0.3 1.0
C7 D:3ND900 2.7 0.3 1.0
N11 D:3ND900 2.8 0.3 1.0
CA D:GLY83 3.7 0.3 1.0
O D:ILE82 3.7 93.0 1.0
C12 D:3ND900 3.7 0.3 1.0
C10 D:3ND900 4.0 0.3 1.0
C6 D:3ND900 4.0 0.3 1.0
C D:ILE82 4.1 91.8 1.0
N D:GLY83 4.1 0.5 1.0
C17 D:3ND900 4.2 0.3 1.0
CG1 D:ILE82 4.2 0.8 1.0
CE1 D:PHE368 4.2 0.4 1.0
CB D:VAL90 4.3 97.6 1.0
O27 D:3ND900 4.3 0.3 1.0
CG2 D:VAL90 4.4 92.8 1.0
C5 D:3ND900 4.5 0.3 1.0
CZ D:PHE368 4.5 0.8 1.0
C23 D:3ND900 4.6 0.3 1.0
C13 D:3ND900 4.6 0.3 1.0
CD1 D:ILE82 4.6 0.8 1.0
CB D:ILE82 4.8 0.8 1.0
C18 D:3ND900 4.8 0.3 1.0
CD1 D:PHE368 4.8 0.5 1.0
CG1 D:VAL90 4.8 96.3 1.0
C D:GLY83 4.9 0.0 1.0
CD1 D:LEU205 4.9 0.5 1.0

Reference:

T.Bosanac, E.R.Hickey, J.Ginn, M.Kashem, S.Kerr, S.Kugler, X.Li, A.Olague, S.Schlyer, E.R.Young. Substituted 2H-Isoquinolin-1-Ones As Potent Rho-Kinase Inhibitors: Part 3, Aryl Substituted Pyrrolidines. Bioorg.Med.Chem.Lett. V. 20 3746 2010.
ISSN: ISSN 0960-894X
PubMed: 20471253
DOI: 10.1016/J.BMCL.2010.04.069
Page generated: Fri Jul 11 08:19:10 2025

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