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: Sun Dec 13 10:30:53 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy