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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

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