Chlorine in PDB 7jnt: Crystal Structure of Rho-Associated Protein Kinase 2 (ROCK2) in Complex with A Potent and Selective Dual Rock Inhibitor

Enzymatic activity of Crystal Structure of Rho-Associated Protein Kinase 2 (ROCK2) in Complex with A Potent and Selective Dual Rock Inhibitor

All present enzymatic activity of Crystal Structure of Rho-Associated Protein Kinase 2 (ROCK2) in Complex with A Potent and Selective Dual Rock Inhibitor:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Rho-Associated Protein Kinase 2 (ROCK2) in Complex with A Potent and Selective Dual Rock Inhibitor, PDB code: 7jnt was solved by J.K.Muckelbauer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 98.44 / 2.21
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 93.617, 100.992, 102.888, 83.11, 73.53, 78.38
R / Rfree (%) 21.1 / 24.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rho-Associated Protein Kinase 2 (ROCK2) in Complex with A Potent and Selective Dual Rock Inhibitor (pdb code 7jnt). 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 Rho-Associated Protein Kinase 2 (ROCK2) in Complex with A Potent and Selective Dual Rock Inhibitor, PDB code: 7jnt:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7jnt

Go back to Chlorine Binding Sites List in 7jnt
Chlorine binding site 1 out of 3 in the Crystal Structure of Rho-Associated Protein Kinase 2 (ROCK2) in Complex with A Potent and Selective Dual Rock Inhibitor


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 2 (ROCK2) in Complex with A Potent and Selective Dual Rock Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:74.8
occ:1.00
 O B:PHE354 3.5 45.0 1.0
NE1 B:TRP361 3.6 45.0 1.0
CD1 B:TRP361 3.9 45.2 1.0
O B:HOH603 4.0 43.4 1.0
C B:PHE354 4.2 44.6 1.0
ND2 B:ASN356 4.3 51.9 1.0
CZ3 B:TRP359 4.5 53.1 1.0
CE2 B:TRP361 4.6 44.1 1.0
CB B:PHE354 4.7 42.9 1.0
CA B:LYS355 4.7 46.6 1.0
O B:TRP359 4.7 54.2 1.0
N B:LYS355 4.7 45.3 1.0
O B:ARG349 5.0 54.3 1.0
CH2 B:TRP359 5.0 53.1 1.0
CG B:TRP361 5.0 44.9 1.0

Chlorine binding site 2 out of 3 in 7jnt

Go back to Chlorine Binding Sites List in 7jnt
Chlorine binding site 2 out of 3 in the Crystal Structure of Rho-Associated Protein Kinase 2 (ROCK2) in Complex with A Potent and Selective Dual Rock Inhibitor


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 2 (ROCK2) in Complex with A Potent and Selective Dual Rock Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl502

b:70.9
occ:1.00
 O C:PHE354 3.5 42.3 1.0
O C:HOH616 3.8 34.1 1.0
NE1 C:TRP361 4.0 34.6 1.0
C C:PHE354 4.1 41.3 1.0
ND2 C:ASN356 4.2 43.6 1.0
CD1 C:TRP361 4.3 34.7 1.0
CA C:LYS355 4.4 41.9 1.0
N C:LYS355 4.5 41.4 1.0
O C:TRP359 4.7 44.0 1.0
CB C:PHE354 4.8 39.5 1.0
CZ3 C:TRP359 4.8 39.0 1.0
N C:ASN356 4.9 44.3 1.0
CE2 C:TRP361 5.0 34.3 1.0

Chlorine binding site 3 out of 3 in 7jnt

Go back to Chlorine Binding Sites List in 7jnt
Chlorine binding site 3 out of 3 in the Crystal Structure of Rho-Associated Protein Kinase 2 (ROCK2) in Complex with A Potent and Selective Dual Rock Inhibitor


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 2 (ROCK2) in Complex with A Potent and Selective Dual Rock Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl502

b:75.3
occ:1.00
 O F:PHE354 3.7 47.6 1.0
NE1 F:TRP361 3.9 50.7 1.0
CD1 F:TRP361 4.0 50.7 1.0
O F:TRP359 4.2 51.4 1.0
ND2 F:ASN356 4.3 52.3 1.0
C F:PHE354 4.4 47.2 1.0
CZ3 F:TRP359 4.5 49.8 1.0
CA F:HIS360 4.6 54.0 1.0
CA F:LYS355 4.7 48.1 1.0
CE2 F:TRP361 4.8 50.0 1.0
ND1 F:HIS360 4.8 67.2 1.0
N F:TRP361 4.9 52.5 1.0
CE3 F:TRP359 4.9 49.0 1.0
N F:LYS355 4.9 47.4 1.0
CB F:PHE354 5.0 44.0 1.0
CG F:TRP361 5.0 50.0 1.0

Reference:

Z.Hu, C.Wang, D.Sitkoff, N.L.Cheadle, S.Xu, J.K.Muckelbauer, L.P.Adam, R.R.Wexler, M.L.Quan. Identification of 5H-Chromeno[3,4-C]Pyridine and 6H-Isochromeno[3,4-C]Pyridine Derivatives As Potent and Selective Dual Rock Inhibitors. Bioorg.Med.Chem.Lett. V. 30 27474 2020.
ISSN: ESSN 1464-3405
PubMed: 32805407
DOI: 10.1016/J.BMCL.2020.127474
Page generated: Mon Jul 29 23:14:32 2024

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