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Chlorine in PDB 3ncz: X-Ray Co-Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent 2H-Isoquinolin-1-One Inhibitor

Enzymatic activity of X-Ray Co-Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent 2H-Isoquinolin-1-One Inhibitor

All present enzymatic activity of X-Ray Co-Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent 2H-Isoquinolin-1-One Inhibitor:
2.7.11.1;

Protein crystallography data

The structure of X-Ray Co-Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent 2H-Isoquinolin-1-One Inhibitor, PDB code: 3ncz was solved by X.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.12 / 3.00
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 161.439, 80.863, 166.619, 90.00, 117.22, 90.00
R / Rfree (%) 25.5 / 32.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Co-Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent 2H-Isoquinolin-1-One Inhibitor (pdb code 3ncz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the X-Ray Co-Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent 2H-Isoquinolin-1-One Inhibitor, PDB code: 3ncz:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3ncz

Go back to Chlorine Binding Sites List in 3ncz
Chlorine binding site 1 out of 4 in the X-Ray Co-Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent 2H-Isoquinolin-1-One Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Co-Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent 2H-Isoquinolin-1-One Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl900

b:93.1
occ:1.00
CL18 A:3NC900 0.0 93.1 1.0
C14 A:3NC900 1.7 93.1 1.0
C15 A:3NC900 2.7 93.1 1.0
C13 A:3NC900 2.7 93.1 1.0
N19 A:3NC900 3.0 93.1 1.0
O A:ILE82 3.2 85.2 1.0
CE1 A:PHE368 3.7 0.9 1.0
CG1 A:ILE82 3.9 0.3 1.0
C A:ILE82 4.0 84.5 1.0
CA A:GLY83 4.0 1.0 1.0
C16 A:3NC900 4.0 93.1 1.0
C7 A:3NC900 4.0 93.1 1.0
CD1 A:PHE368 4.2 0.6 1.0
C20 A:3NC900 4.2 93.1 1.0
N A:GLY83 4.3 0.8 1.0
CG1 A:VAL90 4.4 93.5 1.0
CD1 A:ILE82 4.5 0.9 1.0
C8 A:3NC900 4.5 93.1 1.0
CZ A:PHE368 4.7 0.9 1.0
CB A:ILE82 4.8 0.8 1.0
O21 A:3NC900 4.9 93.1 1.0
CB A:VAL90 4.9 94.5 1.0
CD1 A:LEU205 5.0 59.0 1.0

Chlorine binding site 2 out of 4 in 3ncz

Go back to Chlorine Binding Sites List in 3ncz
Chlorine binding site 2 out of 4 in the X-Ray Co-Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent 2H-Isoquinolin-1-One Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Co-Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent 2H-Isoquinolin-1-One Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl900

b:0.5
occ:1.00
CL18 B:3NC900 0.0 0.5 1.0
C14 B:3NC900 1.7 0.5 1.0
C15 B:3NC900 2.7 0.5 1.0
C13 B:3NC900 2.7 0.5 1.0
N19 B:3NC900 2.9 0.5 1.0
O B:ILE82 3.3 0.9 1.0
CA B:GLY83 3.8 93.4 1.0
C B:ILE82 3.9 0.2 1.0
CG1 B:ILE82 4.0 0.2 1.0
C16 B:3NC900 4.0 0.5 1.0
C7 B:3NC900 4.0 0.5 1.0
C20 B:3NC900 4.1 0.5 1.0
N B:GLY83 4.2 91.2 1.0
CD1 B:ILE82 4.2 0.7 1.0
CE1 B:PHE368 4.3 0.9 1.0
CG1 B:VAL90 4.3 0.2 1.0
CD1 B:PHE368 4.5 0.2 1.0
C8 B:3NC900 4.5 0.5 1.0
CB B:VAL90 4.5 0.3 1.0
CB B:ILE82 4.9 0.7 1.0
O21 B:3NC900 4.9 0.5 1.0
C1 B:3NC900 4.9 0.5 1.0
C B:GLY83 5.0 97.2 1.0
CG2 B:VAL90 5.0 0.3 1.0

Chlorine binding site 3 out of 4 in 3ncz

Go back to Chlorine Binding Sites List in 3ncz
Chlorine binding site 3 out of 4 in the X-Ray Co-Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent 2H-Isoquinolin-1-One Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Co-Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent 2H-Isoquinolin-1-One Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl900

b:0.4
occ:1.00
CL18 C:3NC900 0.0 0.4 1.0
C14 C:3NC900 1.7 0.4 1.0
C13 C:3NC900 2.7 0.4 1.0
C15 C:3NC900 2.7 0.4 1.0
N19 C:3NC900 2.9 0.4 1.0
CG1 C:ILE82 3.2 0.5 1.0
O C:ILE82 3.4 81.2 1.0
CG1 C:VAL90 3.6 89.0 1.0
CD1 C:ILE82 3.7 0.2 1.0
C C:ILE82 3.8 79.9 1.0
CB C:VAL90 4.0 91.2 1.0
C7 C:3NC900 4.0 0.4 1.0
C20 C:3NC900 4.0 0.4 1.0
C16 C:3NC900 4.0 0.4 1.0
CA C:GLY83 4.0 92.5 1.0
N C:GLY83 4.1 93.5 1.0
CB C:ILE82 4.2 0.3 1.0
C8 C:3NC900 4.5 0.4 1.0
CG2 C:VAL90 4.6 88.7 1.0
CA C:ILE82 4.6 81.2 1.0
CE1 C:PHE368 4.7 0.2 1.0
O21 C:3NC900 4.7 0.4 1.0
C1 C:3NC900 4.8 0.4 1.0
O C:VAL90 4.9 0.5 1.0
CD1 C:LEU205 5.0 0.5 1.0

Chlorine binding site 4 out of 4 in 3ncz

Go back to Chlorine Binding Sites List in 3ncz
Chlorine binding site 4 out of 4 in the X-Ray Co-Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent 2H-Isoquinolin-1-One Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Co-Structure of Rho-Associated Protein Kinase (ROCK1) with A Potent 2H-Isoquinolin-1-One Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl900

b:84.1
occ:1.00
CL18 D:3NC900 0.0 84.1 1.0
C14 D:3NC900 1.7 84.1 1.0
C15 D:3NC900 2.7 84.1 1.0
C13 D:3NC900 2.7 84.1 1.0
N19 D:3NC900 2.9 84.1 1.0
O D:ILE82 3.3 61.2 1.0
CE1 D:PHE368 3.6 73.5 1.0
CG1 D:ILE82 3.8 92.3 1.0
CA D:GLY83 3.9 77.1 1.0
C20 D:3NC900 3.9 84.1 1.0
C D:ILE82 3.9 60.5 1.0
CG1 D:VAL90 3.9 75.5 1.0
C16 D:3NC900 4.0 84.1 1.0
C7 D:3NC900 4.0 84.1 1.0
CD1 D:PHE368 4.2 77.8 1.0
N D:GLY83 4.2 74.9 1.0
CB D:VAL90 4.4 76.5 1.0
C8 D:3NC900 4.5 84.1 1.0
O21 D:3NC900 4.6 84.1 1.0
CD1 D:ILE82 4.6 88.9 1.0
CZ D:PHE368 4.6 73.4 1.0
C1 D:3NC900 4.7 84.1 1.0
CB D:ILE82 4.8 90.8 1.0
CG2 D:VAL90 4.8 75.5 1.0

Reference:

J.D.Ginn, T.Bosanac, R.Chen, C.Cywin, E.Hickey, M.Kashem, S.Kerr, S.Kugler, X.Li, A.Prokopowicz, S.Schlyer, J.D.Smith, M.R.Turner, F.Wu, E.R.Young. Substituted 2H-Isoquinolin-1-Ones As Potent Rho-Kinase Inhibitors: Part 2, Optimization For Blood Pressure Reduction in Spontaneously Hypertensive Rats. Bioorg.Med.Chem.Lett. V. 20 5153 2010.
ISSN: ISSN 0960-894X
PubMed: 20678931
DOI: 10.1016/J.BMCL.2010.07.014
Page generated: Fri Jul 11 08:18:51 2025

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