Atomistry » Fluorine » PDB 4whr-4x7i » 4wot
Atomistry »
  Fluorine »
    PDB 4whr-4x7i »
      4wot »

Fluorine in PDB 4wot: ROCK2 in Complex with 1426382-07-1

Enzymatic activity of ROCK2 in Complex with 1426382-07-1

All present enzymatic activity of ROCK2 in Complex with 1426382-07-1:
2.7.11.1;

Protein crystallography data

The structure of ROCK2 in Complex with 1426382-07-1, PDB code: 4wot was solved by M.Augustin, S.Krapp, S.Boland, O.Defert, A.Bourin, J.Alen, D.Leysen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 103.01 / 2.93
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 148.192, 148.226, 117.382, 90.00, 118.65, 90.00
R / Rfree (%) 22.3 / 26.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the ROCK2 in Complex with 1426382-07-1 (pdb code 4wot). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the ROCK2 in Complex with 1426382-07-1, PDB code: 4wot:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 4wot

Go back to Fluorine Binding Sites List in 4wot
Fluorine binding site 1 out of 8 in the ROCK2 in Complex with 1426382-07-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of ROCK2 in Complex with 1426382-07-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:82.1
occ:1.00
 F1 A:3SG501 0.0 82.1 1.0
C2 A:3SG501 1.3 75.0 1.0
C3 A:3SG501 2.4 73.2 1.0
C7 A:3SG501 2.4 75.2 1.0
N8 A:3SG501 2.7 78.4 1.0
CD1 A:ILE98 3.3 87.7 0.0
CE1 A:PHE384 3.4 61.1 1.0
CZ A:PHE384 3.5 63.7 1.0
N4 A:3SG501 3.6 73.0 1.0
C6 A:3SG501 3.6 74.7 1.0
CG1 A:ILE98 3.7 78.4 1.0
C9 A:3SG501 4.0 78.6 1.0
C5 A:3SG501 4.1 74.9 1.0
CG1 A:VAL106 4.1 78.3 1.0
CD1 A:LEU221 4.1 62.2 1.0
CD1 A:PHE384 4.4 65.0 1.0
CE2 A:PHE384 4.5 66.0 1.0
CB A:ILE98 4.7 82.5 1.0
CG A:LEU221 4.7 63.9 1.0
O10 A:3SG501 4.7 80.4 1.0
C11 A:3SG501 4.8 75.3 1.0
CB A:VAL106 4.9 78.8 1.0

Fluorine binding site 2 out of 8 in 4wot

Go back to Fluorine Binding Sites List in 4wot
Fluorine binding site 2 out of 8 in the ROCK2 in Complex with 1426382-07-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of ROCK2 in Complex with 1426382-07-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:85.0
occ:1.00
 F34 A:3SG501 0.0 85.0 1.0
C33 A:3SG501 1.3 87.8 1.0
C28 A:3SG501 2.3 86.5 1.0
C32 A:3SG501 2.4 91.8 1.0
O26 A:3SG501 2.7 72.6 1.0
N27 A:3SG501 2.7 81.2 1.0
C25 A:3SG501 2.9 76.2 1.0
CE1 A:PHE136 3.2 96.5 1.0
CZ A:PHE136 3.4 91.9 1.0
CD2 A:PHE103 3.6 89.0 1.0
CD1 A:PHE136 3.6 89.4 1.0
C29 A:3SG501 3.6 96.2 1.0
C31 A:3SG501 3.6 96.2 1.0
CE2 A:PHE136 4.0 94.9 1.0
C30 A:3SG501 4.1 0.2 1.0
CE2 A:PHE103 4.2 92.1 1.0
CG A:PHE136 4.2 89.0 1.0
C23 A:3SG501 4.2 70.3 1.0
CA A:GLY234 4.2 83.8 1.0
CD2 A:PHE136 4.3 92.0 1.0
CG A:PHE103 4.6 87.5 1.0
CB A:PHE103 4.7 84.4 1.0
OD1 A:ASP232 4.8 95.2 1.0
C22 A:3SG501 4.9 69.4 1.0

Fluorine binding site 3 out of 8 in 4wot

Go back to Fluorine Binding Sites List in 4wot
Fluorine binding site 3 out of 8 in the ROCK2 in Complex with 1426382-07-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of ROCK2 in Complex with 1426382-07-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:67.4
occ:1.00
 F1 B:3SG501 0.0 67.4 1.0
C2 B:3SG501 1.3 64.8 1.0
C7 B:3SG501 2.4 68.1 1.0
C3 B:3SG501 2.4 63.0 1.0
N8 B:3SG501 2.7 70.8 1.0
CE2 B:PHE384 3.3 69.1 1.0
CD1 B:ILE98 3.3 83.4 1.0
N4 B:3SG501 3.6 61.4 1.0
C6 B:3SG501 3.6 66.5 1.0
CZ B:PHE384 3.6 69.7 1.0
CG1 B:ILE98 3.9 76.0 1.0
C9 B:3SG501 4.0 75.1 1.0
CD1 B:LEU221 4.0 76.0 1.0
CG1 B:VAL106 4.0 68.9 1.0
C5 B:3SG501 4.1 63.2 1.0
CD2 B:PHE384 4.2 73.7 1.0
CB B:VAL106 4.6 67.6 1.0
O10 B:3SG501 4.7 78.4 1.0
CE1 B:PHE384 4.8 69.5 1.0
O B:ILE98 4.8 80.5 1.0
C11 B:3SG501 4.8 71.3 1.0
CG B:LEU221 4.8 73.3 1.0
CB B:ILE98 4.9 77.0 1.0
CG2 B:VAL106 4.9 64.4 1.0

Fluorine binding site 4 out of 8 in 4wot

Go back to Fluorine Binding Sites List in 4wot
Fluorine binding site 4 out of 8 in the ROCK2 in Complex with 1426382-07-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of ROCK2 in Complex with 1426382-07-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:70.5
occ:1.00
 F34 B:3SG501 0.0 70.5 1.0
C33 B:3SG501 1.3 75.9 1.0
C28 B:3SG501 2.3 76.4 1.0
C32 B:3SG501 2.4 76.7 1.0
O26 B:3SG501 2.7 59.4 1.0
N27 B:3SG501 2.7 69.6 1.0
C25 B:3SG501 2.9 63.6 1.0
CE1 B:PHE136 3.2 79.9 1.0
CZ B:PHE136 3.3 80.8 1.0
CD2 B:PHE103 3.4 70.5 1.0
C29 B:3SG501 3.6 83.1 1.0
C31 B:3SG501 3.6 81.9 1.0
CD1 B:PHE136 3.8 73.1 1.0
CE2 B:PHE136 3.9 77.7 1.0
CE2 B:PHE103 4.1 73.4 1.0
C30 B:3SG501 4.1 85.0 1.0
C23 B:3SG501 4.2 56.9 1.0
CG B:PHE103 4.2 68.4 1.0
CB B:PHE103 4.3 68.0 1.0
CG B:PHE136 4.4 75.5 1.0
CD2 B:PHE136 4.4 78.2 1.0
CD2 B:LEU123 4.7 53.9 1.0
OD1 B:ASP232 4.9 92.9 1.0
CA B:GLY234 4.9 83.0 1.0
C22 B:3SG501 4.9 53.1 1.0

Fluorine binding site 5 out of 8 in 4wot

Go back to Fluorine Binding Sites List in 4wot
Fluorine binding site 5 out of 8 in the ROCK2 in Complex with 1426382-07-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of ROCK2 in Complex with 1426382-07-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F501

b:77.9
occ:1.00
 F1 C:3SG501 0.0 77.9 1.0
C2 C:3SG501 1.3 82.6 1.0
C7 C:3SG501 2.4 87.1 1.0
C3 C:3SG501 2.4 79.0 1.0
N8 C:3SG501 2.7 90.1 1.0
CE2 C:PHE384 3.3 96.6 1.0
CZ C:PHE384 3.4 87.7 1.0
N4 C:3SG501 3.6 81.1 1.0
C6 C:3SG501 3.6 86.9 1.0
CD1 C:ILE98 3.7 74.1 0.0
CD1 C:LEU221 3.9 86.8 1.0
C9 C:3SG501 3.9 87.7 1.0
CG1 C:ILE98 4.0 81.1 1.0
C5 C:3SG501 4.1 85.8 1.0
CD2 C:PHE384 4.3 92.6 1.0
CG1 C:VAL106 4.3 85.5 1.0
CE1 C:PHE384 4.5 87.9 1.0
O10 C:3SG501 4.6 86.6 1.0
CG C:LEU221 4.6 80.4 1.0
C11 C:3SG501 4.8 83.2 1.0
O C:ILE98 4.9 88.0 1.0

Fluorine binding site 6 out of 8 in 4wot

Go back to Fluorine Binding Sites List in 4wot
Fluorine binding site 6 out of 8 in the ROCK2 in Complex with 1426382-07-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of ROCK2 in Complex with 1426382-07-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F501

b:79.0
occ:1.00
 F34 C:3SG501 0.0 79.0 1.0
C33 C:3SG501 1.3 82.6 1.0
C28 C:3SG501 2.3 83.7 1.0
C32 C:3SG501 2.4 85.1 1.0
N27 C:3SG501 2.7 82.4 1.0
O26 C:3SG501 2.8 83.1 1.0
C25 C:3SG501 3.0 81.1 1.0
CE1 C:PHE136 3.2 98.6 1.0
C29 C:3SG501 3.6 91.0 1.0
CD1 C:PHE136 3.6 92.8 1.0
CD2 C:PHE103 3.6 93.0 1.0
CZ C:PHE136 3.6 96.5 1.0
C31 C:3SG501 3.6 91.1 1.0
C30 C:3SG501 4.1 93.7 1.0
C23 C:3SG501 4.2 78.5 1.0
CE2 C:PHE103 4.3 92.5 1.0
CG C:PHE136 4.4 90.9 1.0
CE2 C:PHE136 4.4 97.5 1.0
CA C:GLY234 4.5 89.2 1.0
CD2 C:LEU123 4.5 72.3 0.0
CG C:PHE103 4.5 92.8 1.0
CB C:PHE103 4.6 89.6 1.0
CD2 C:PHE136 4.8 94.0 1.0
OE1 C:GLU140 4.8 0.4 1.0
OD1 C:ASP232 4.8 94.1 1.0
C22 C:3SG501 5.0 76.3 1.0

Fluorine binding site 7 out of 8 in 4wot

Go back to Fluorine Binding Sites List in 4wot
Fluorine binding site 7 out of 8 in the ROCK2 in Complex with 1426382-07-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of ROCK2 in Complex with 1426382-07-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F501

b:75.5
occ:1.00
 F1 D:3SG501 0.0 75.5 1.0
C2 D:3SG501 1.3 65.8 1.0
C3 D:3SG501 2.4 60.6 1.0
C7 D:3SG501 2.4 67.1 1.0
N8 D:3SG501 2.7 75.0 1.0
CD1 D:ILE98 3.2 67.0 1.0
CE1 D:PHE384 3.2 58.9 1.0
CZ D:PHE384 3.5 63.2 1.0
N4 D:3SG501 3.6 62.0 1.0
C6 D:3SG501 3.6 67.7 1.0
CG1 D:ILE98 3.8 72.6 1.0
C9 D:3SG501 4.0 77.1 1.0
C5 D:3SG501 4.1 66.2 1.0
CG1 D:VAL106 4.1 68.9 1.0
CD1 D:LEU221 4.1 72.1 1.0
CD1 D:PHE384 4.2 63.8 1.0
CE2 D:PHE384 4.6 59.2 1.0
CB D:VAL106 4.7 70.7 1.0
O10 D:3SG501 4.7 75.6 1.0
C11 D:3SG501 4.8 78.3 1.0
CB D:ILE98 4.8 74.8 1.0
CG2 D:VAL106 5.0 69.7 1.0
CG D:LEU221 5.0 67.6 1.0
O D:ILE98 5.0 81.0 1.0

Fluorine binding site 8 out of 8 in 4wot

Go back to Fluorine Binding Sites List in 4wot
Fluorine binding site 8 out of 8 in the ROCK2 in Complex with 1426382-07-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of ROCK2 in Complex with 1426382-07-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F501

b:78.3
occ:1.00
 F34 D:3SG501 0.0 78.3 1.0
C33 D:3SG501 1.3 79.0 1.0
C28 D:3SG501 2.3 81.9 1.0
C32 D:3SG501 2.4 82.9 1.0
N27 D:3SG501 2.6 76.5 1.0
O26 D:3SG501 2.9 64.4 1.0
C25 D:3SG501 2.9 71.6 1.0
CE1 D:PHE136 3.2 76.7 1.0
CD1 D:PHE136 3.5 72.0 1.0
C29 D:3SG501 3.6 92.0 1.0
C31 D:3SG501 3.6 88.6 1.0
CZ D:PHE136 3.7 73.5 1.0
CD2 D:PHE103 3.8 75.0 1.0
C23 D:3SG501 4.1 72.3 1.0
C30 D:3SG501 4.1 95.6 1.0
CA D:GLY234 4.1 81.0 1.0
CG D:PHE136 4.4 72.4 1.0
OD1 D:ASP232 4.4 95.6 1.0
CE2 D:PHE103 4.4 76.5 1.0
CE2 D:PHE136 4.5 76.5 1.0
OE1 D:GLU140 4.7 91.1 1.0
CD2 D:LEU123 4.7 56.1 1.0
CG D:PHE103 4.8 74.4 1.0
CD2 D:PHE136 4.8 73.2 1.0
C22 D:3SG501 4.8 66.9 1.0
CB D:PHE103 4.8 70.5 1.0
C24 D:3SG501 4.9 74.0 1.0
C D:GLY234 5.0 82.8 1.0
N D:GLY234 5.0 76.5 1.0

Reference:

S.Boland, A.Bourin, J.Alen, J.Geraets, P.Schroeders, K.Castermans, N.Kindt, N.Boumans, L.Panitti, S.Fransen, J.Vanormelingen, J.M.Stassen, D.Leysen, O.Defert. Design, Synthesis and Biological Evaluation of Novel, Highly Active Soft Rock Inhibitors. J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25898023
DOI: 10.1021/ACS.JMEDCHEM.5B00308
Page generated: Thu Aug 1 06:28:58 2024

Last articles

Cl in 4HXF
Cl in 4HWS
Cl in 4HX2
Cl in 4HW8
Cl in 4HWC
Cl in 4HW2
Cl in 4HUS
Cl in 4HVT
Cl in 4HUG
Cl in 4HVL
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy