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Chlorine in PDB 7jov: Crystal Structure of Rho-Associated Protein Kinase 2 (ROCK2) in Complex with A Phenylpyrazole Amide Inhibitor

Enzymatic activity of Crystal Structure of Rho-Associated Protein Kinase 2 (ROCK2) in Complex with A Phenylpyrazole Amide Inhibitor

All present enzymatic activity of Crystal Structure of Rho-Associated Protein Kinase 2 (ROCK2) in Complex with A Phenylpyrazole Amide Inhibitor:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Rho-Associated Protein Kinase 2 (ROCK2) in Complex with A Phenylpyrazole Amide Inhibitor, PDB code: 7jov 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) 89.69 / 2.59
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 95.157, 101.589, 102.973, 83.50, 73.77, 77.69
R / Rfree (%) 18.4 / 21.7

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 3 in 7jov

Go back to Chlorine Binding Sites List in 7jov
Chlorine binding site 1 out of 3 in the Crystal Structure of Rho-Associated Protein Kinase 2 (ROCK2) in Complex with A Phenylpyrazole Amide 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 Phenylpyrazole Amide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:66.6
occ:1.00
 O B:PHE354 3.9 54.5 1.0
O B:TRP359 4.1 59.6 1.0
NE1 B:TRP361 4.1 54.1 1.0
CD1 B:TRP361 4.1 54.2 1.0
ND2 B:ASN356 4.1 61.3 1.0
ND1 B:HIS360 4.5 70.5 1.0
CA B:HIS360 4.5 59.8 1.0
CZ3 B:TRP359 4.6 60.8 1.0
C B:PHE354 4.8 53.9 1.0
N B:TRP361 4.9 58.1 1.0
CE3 B:TRP359 4.9 60.4 1.0

Chlorine binding site 2 out of 3 in 7jov

Go back to Chlorine Binding Sites List in 7jov
Chlorine binding site 2 out of 3 in the Crystal Structure of Rho-Associated Protein Kinase 2 (ROCK2) in Complex with A Phenylpyrazole Amide 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 Phenylpyrazole Amide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl502

b:85.0
occ:1.00
 ND2 C:ASN356 3.7 52.1 1.0
O C:TRP359 3.7 57.2 1.0
O C:PHE354 3.8 50.5 1.0
N C:ASN356 4.3 53.3 1.0
ND1 C:HIS360 4.3 66.8 1.0
O C:ASN356 4.4 58.5 1.0
CA C:LYS355 4.5 51.4 1.0
CG C:ASN356 4.6 53.0 1.0
CA C:HIS360 4.7 58.0 1.0
C C:PHE354 4.7 50.4 1.0
C C:TRP359 4.8 57.5 1.0
CZ3 C:TRP359 4.9 59.0 1.0
C C:LYS355 4.9 52.7 1.0
NE1 C:TRP361 5.0 55.1 1.0

Chlorine binding site 3 out of 3 in 7jov

Go back to Chlorine Binding Sites List in 7jov
Chlorine binding site 3 out of 3 in the Crystal Structure of Rho-Associated Protein Kinase 2 (ROCK2) in Complex with A Phenylpyrazole Amide 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 Phenylpyrazole Amide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl503

b:63.8
occ:1.00
 O F:PHE354 3.5 50.4 1.0
NE1 F:TRP361 3.7 57.0 1.0
CD1 F:TRP361 3.8 57.3 1.0
ND2 F:ASN356 4.3 62.9 1.0
C F:PHE354 4.4 50.0 1.0
CZ3 F:TRP359 4.4 62.8 1.0
O F:TRP359 4.4 63.7 1.0
CA F:HIS360 4.7 64.2 1.0
CE2 F:TRP361 4.7 56.5 1.0
CA F:LYS355 4.7 52.6 1.0
N F:TRP361 4.8 61.7 1.0
CG F:TRP361 4.9 57.0 1.0
CE3 F:TRP359 4.9 62.1 1.0
CB F:PHE354 5.0 47.4 1.0
ND1 F:HIS360 5.0 76.3 1.0
N F:LYS355 5.0 50.9 1.0
CH2 F:TRP359 5.0 62.7 1.0

Reference:

Z.Hu, C.Wang, P.W.Glunz, J.Li, N.L.Cheadle, A.Y.Chen, X.Q.Chen, J.E.Myers, V.R.Guarino, A.Rose, J.S.Sack, D.Sitkoff, D.S.Taylor, S.Xu, C.Yan, H.Zhang, L.Zhang, J.Hennan, L.P.Adam, R.R.Wexler, M.L.Quan. Discovery of A Phenylpyrazole Amide Rock Inhibitor As A Tool Molecule For in Vivo Studies. Bioorg.Med.Chem.Lett. V. 30 27495 2020.
ISSN: ESSN 1464-3405
PubMed: 32798651
DOI: 10.1016/J.BMCL.2020.127495
Page generated: Mon Jul 29 23:14:32 2024

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