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Fluorine in PDB 8x8y: Crystal Structure of ROCK2 with Gns-2660 Inhibitor

Protein crystallography data

The structure of Crystal Structure of ROCK2 with Gns-2660 Inhibitor, PDB code: 8x8y was solved by T.H.Park, S.M.Bong, S.J.Lee, B.I.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.15 / 3.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.748, 135.419, 150.337, 90, 90, 90
R / Rfree (%) 18.5 / 24.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of ROCK2 with Gns-2660 Inhibitor (pdb code 8x8y). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of ROCK2 with Gns-2660 Inhibitor, PDB code: 8x8y:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 8x8y

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Fluorine binding site 1 out of 8 in the Crystal Structure of ROCK2 with Gns-2660 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of ROCK2 with Gns-2660 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:51.3
occ:1.00
 FBB A:YEA501 0.0 51.3 1.0
CBA A:YEA501 1.4 53.0 1.0
FBC A:YEA501 2.2 49.6 1.0
FBD A:YEA501 2.3 54.1 1.0
CAE A:YEA501 2.3 48.6 1.0
CAD A:YEA501 3.2 42.0 1.0
NAA A:YEA501 3.3 43.3 1.0
CAG A:YEA501 3.4 47.2 1.0
CD1 A:LEU221 3.6 40.1 1.0
CE2 A:PHE384 3.6 55.9 1.0
CAF A:YEA501 3.7 44.6 1.0
CZ A:PHE384 3.7 52.4 1.0
CD2 A:LEU221 3.7 44.6 1.0
CG A:LEU221 4.1 47.7 1.0
O A:MET172 4.2 47.8 1.0
CAC A:YEA501 4.3 48.0 1.0
NAB A:YEA501 4.3 48.7 1.0
CB A:MET172 4.6 48.7 1.0
CD1 A:ILE98 4.6 49.9 1.0
CAH A:YEA501 4.7 47.7 1.0
CB A:LEU221 4.7 50.7 1.0
N A:MET172 4.8 49.7 1.0
CD2 A:PHE384 4.9 62.0 1.0

Fluorine binding site 2 out of 8 in 8x8y

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Fluorine binding site 2 out of 8 in the Crystal Structure of ROCK2 with Gns-2660 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of ROCK2 with Gns-2660 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:49.6
occ:1.00
 FBC A:YEA501 0.0 49.6 1.0
CBA A:YEA501 1.4 53.0 1.0
FBB A:YEA501 2.2 51.3 1.0
FBD A:YEA501 2.2 54.1 1.0
CAE A:YEA501 2.3 48.6 1.0
NAA A:YEA501 2.6 43.3 1.0
CD1 A:TYR171 3.1 48.2 1.0
CE1 A:TYR171 3.3 47.0 1.0
CD1 A:ILE98 3.3 49.9 1.0
CZ A:PHE384 3.5 52.4 1.0
N A:MET172 3.7 49.7 1.0
O A:MET172 3.7 47.8 1.0
CAD A:YEA501 3.7 42.0 1.0
CE2 A:PHE384 3.8 55.9 1.0
NAB A:YEA501 4.0 48.7 1.0
CB A:ALA119 4.1 41.5 1.0
CG A:TYR171 4.3 44.2 1.0
C A:MET172 4.3 48.9 1.0
CA A:MET172 4.4 48.4 1.0
CAC A:YEA501 4.5 48.0 1.0
CE1 A:PHE384 4.5 51.8 1.0
C A:TYR171 4.5 47.4 1.0
CA A:TYR171 4.6 45.5 1.0
CG1 A:ILE98 4.6 48.9 1.0
CB A:MET172 4.6 48.7 1.0
CZ A:TYR171 4.7 48.2 1.0
CAF A:YEA501 4.7 44.6 1.0
CAG A:YEA501 4.8 47.2 1.0
CB A:TYR171 4.8 42.0 1.0
CD2 A:PHE384 5.0 62.0 1.0

Fluorine binding site 3 out of 8 in 8x8y

Go back to Fluorine Binding Sites List in 8x8y
Fluorine binding site 3 out of 8 in the Crystal Structure of ROCK2 with Gns-2660 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of ROCK2 with Gns-2660 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:54.1
occ:1.00
 FBD A:YEA501 0.0 54.1 1.0
CBA A:YEA501 1.4 53.0 1.0
FBC A:YEA501 2.2 49.6 1.0
FBB A:YEA501 2.3 51.3 1.0
CAE A:YEA501 2.4 48.6 1.0
CAG A:YEA501 3.0 47.2 1.0
CD1 A:ILE98 3.1 49.9 1.0
CAD A:YEA501 3.1 42.0 1.0
CAF A:YEA501 3.4 44.6 1.0
NAA A:YEA501 3.4 43.3 1.0
CG1 A:VAL106 3.5 39.2 1.0
CG1 A:ILE98 3.7 48.9 1.0
CE2 A:PHE384 4.0 55.9 1.0
CAH A:YEA501 4.2 47.7 1.0
CB A:ALA119 4.3 41.5 1.0
CAC A:YEA501 4.3 48.0 1.0
NAB A:YEA501 4.4 48.7 1.0
CB A:VAL106 4.4 43.2 1.0
CZ A:PHE384 4.5 52.4 1.0
CAL A:YEA501 4.7 53.7 1.0
CAK A:YEA501 4.7 43.9 1.0
CB A:ILE98 4.9 42.1 1.0
CD2 A:PHE384 5.0 62.0 1.0

Fluorine binding site 4 out of 8 in 8x8y

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Fluorine binding site 4 out of 8 in the Crystal Structure of ROCK2 with Gns-2660 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of ROCK2 with Gns-2660 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:48.0
occ:1.00
 FBF A:YEA501 0.0 48.0 1.0
CAS A:YEA501 1.4 50.7 1.0
CAR A:YEA501 2.3 49.9 1.0
CAT A:YEA501 2.4 54.1 1.0
O A:GLY104 3.0 47.3 1.0
C A:GLY104 3.2 44.8 1.0
N A:GLU105 3.3 42.1 1.0
CA A:GLU105 3.3 46.2 1.0
C A:GLU105 3.4 45.6 1.0
CAQ A:YEA501 3.6 51.9 1.0
O A:GLU105 3.7 46.9 1.0
CAU A:YEA501 3.7 59.4 1.0
CG2 A:VAL106 3.7 44.2 1.0
CG A:LYS121 3.8 38.4 1.0
N A:VAL106 3.9 47.0 1.0
N A:GLY101 4.0 57.9 1.0
CA A:GLY101 4.0 58.4 1.0
C A:ARG100 4.1 56.7 1.0
CAV A:YEA501 4.1 59.3 1.0
CA A:GLY104 4.2 45.5 1.0
O A:ARG100 4.2 55.8 1.0
CD A:LYS121 4.3 41.6 1.0
O A:GLY99 4.4 52.8 1.0
O A:LEU122 4.4 48.3 1.0
N A:GLY104 4.5 53.6 1.0
CA A:ARG100 4.6 56.1 1.0
CE A:LYS121 4.7 42.8 1.0
CB A:VAL106 4.8 43.2 1.0
CA A:VAL106 4.8 48.0 1.0
CB A:GLU105 4.8 48.9 1.0
CAP A:YEA501 4.8 51.6 1.0
C A:GLY101 4.9 56.0 1.0
NAN A:YEA501 4.9 50.9 1.0
CAW A:YEA501 5.0 59.3 1.0

Fluorine binding site 5 out of 8 in 8x8y

Go back to Fluorine Binding Sites List in 8x8y
Fluorine binding site 5 out of 8 in the Crystal Structure of ROCK2 with Gns-2660 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of ROCK2 with Gns-2660 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:41.0
occ:1.00
 FBB B:YEA501 0.0 41.0 1.0
CBA B:YEA501 1.4 45.3 1.0
FBD B:YEA501 2.2 44.8 1.0
FBC B:YEA501 2.3 48.5 1.0
CAE B:YEA501 2.4 46.5 1.0
CAG B:YEA501 3.1 41.4 1.0
CAD B:YEA501 3.2 42.5 1.0
CE2 B:PHE384 3.2 60.9 1.0
CZ B:PHE384 3.3 53.7 1.0
NAA B:YEA501 3.4 44.6 1.0
CAF B:YEA501 3.5 40.6 1.0
CD2 B:LEU221 3.5 36.5 1.0
CD1 B:LEU221 3.7 37.1 1.0
CG B:LEU221 4.2 35.0 1.0
CAH B:YEA501 4.3 38.1 1.0
CAC B:YEA501 4.4 43.5 1.0
O B:MET172 4.4 50.6 1.0
NAB B:YEA501 4.4 45.9 1.0
CD2 B:PHE384 4.5 58.6 1.0
CAL B:YEA501 4.7 38.8 1.0
CE1 B:PHE384 4.7 53.9 1.0
CD1 B:ILE98 4.8 48.5 1.0
CAK B:YEA501 4.9 43.9 1.0
CB B:MET172 4.9 44.8 1.0
CB B:LEU221 4.9 42.1 1.0

Fluorine binding site 6 out of 8 in 8x8y

Go back to Fluorine Binding Sites List in 8x8y
Fluorine binding site 6 out of 8 in the Crystal Structure of ROCK2 with Gns-2660 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of ROCK2 with Gns-2660 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:48.5
occ:1.00
 FBC B:YEA501 0.0 48.5 1.0
CBA B:YEA501 1.4 45.3 1.0
FBD B:YEA501 2.2 44.8 1.0
FBB B:YEA501 2.3 41.0 1.0
CAE B:YEA501 2.3 46.5 1.0
NAA B:YEA501 2.7 44.6 1.0
CZ B:PHE384 2.9 53.7 1.0
CE1 B:TYR171 3.3 47.5 1.0
CD1 B:TYR171 3.4 47.4 1.0
CE2 B:PHE384 3.4 60.9 1.0
O B:MET172 3.4 50.6 1.0
CD1 B:ILE98 3.5 48.5 1.0
CAD B:YEA501 3.7 42.5 1.0
CE1 B:PHE384 3.8 53.9 1.0
N B:MET172 4.0 49.3 1.0
NAB B:YEA501 4.0 45.9 1.0
C B:MET172 4.2 48.6 1.0
CA B:MET172 4.5 50.0 1.0
CB B:ALA119 4.5 36.1 1.0
CAC B:YEA501 4.5 43.5 1.0
CB B:MET172 4.6 44.8 1.0
CG1 B:ILE98 4.6 44.7 1.0
CD2 B:PHE384 4.6 58.6 1.0
CZ B:TYR171 4.6 44.2 1.0
CAG B:YEA501 4.7 41.4 1.0
CG B:TYR171 4.7 41.7 1.0
CAF B:YEA501 4.7 40.6 1.0
CD1 B:PHE384 4.9 58.3 1.0
C B:TYR171 5.0 46.6 1.0

Fluorine binding site 7 out of 8 in 8x8y

Go back to Fluorine Binding Sites List in 8x8y
Fluorine binding site 7 out of 8 in the Crystal Structure of ROCK2 with Gns-2660 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of ROCK2 with Gns-2660 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:44.8
occ:1.00
 FBD B:YEA501 0.0 44.8 1.0
CBA B:YEA501 1.4 45.3 1.0
FBC B:YEA501 2.2 48.5 1.0
FBB B:YEA501 2.2 41.0 1.0
CAE B:YEA501 2.4 46.5 1.0
CD1 B:ILE98 3.1 48.5 1.0
CAG B:YEA501 3.1 41.4 1.0
CAD B:YEA501 3.2 42.5 1.0
NAA B:YEA501 3.4 44.6 1.0
CAF B:YEA501 3.5 40.6 1.0
CG1 B:VAL106 3.5 38.2 1.0
CG1 B:ILE98 3.6 44.7 1.0
CE2 B:PHE384 3.7 60.9 1.0
CZ B:PHE384 4.1 53.7 1.0
CB B:ALA119 4.3 36.1 1.0
CAH B:YEA501 4.3 38.1 1.0
CAC B:YEA501 4.3 43.5 1.0
NAB B:YEA501 4.4 45.9 1.0
CB B:VAL106 4.5 45.5 1.0
CB B:ILE98 4.6 48.0 1.0
CD2 B:PHE384 4.7 58.6 1.0
O B:ILE98 4.7 53.7 1.0
CAL B:YEA501 4.7 38.8 1.0
CAK B:YEA501 4.8 43.9 1.0
CE1 B:TYR171 5.0 47.5 1.0
CD1 B:TYR171 5.0 47.4 1.0

Fluorine binding site 8 out of 8 in 8x8y

Go back to Fluorine Binding Sites List in 8x8y
Fluorine binding site 8 out of 8 in the Crystal Structure of ROCK2 with Gns-2660 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of ROCK2 with Gns-2660 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:49.0
occ:1.00
 FBF B:YEA501 0.0 49.0 1.0
CAS B:YEA501 1.4 50.2 1.0
CAR B:YEA501 2.4 49.7 1.0
CAT B:YEA501 2.4 48.3 1.0
C B:GLY104 3.1 43.0 1.0
O B:GLY104 3.1 49.7 1.0
N B:GLU105 3.1 41.5 1.0
CA B:GLU105 3.3 43.0 1.0
C B:GLU105 3.3 43.4 1.0
O B:GLU105 3.4 38.8 1.0
CAQ B:YEA501 3.7 45.1 1.0
CAU B:YEA501 3.7 51.9 1.0
CG2 B:VAL106 3.8 44.5 1.0
N B:GLY101 3.9 50.9 1.0
CA B:GLY104 3.9 39.7 1.0
N B:VAL106 4.0 47.7 1.0
CA B:GLY101 4.0 49.1 1.0
C B:ARG100 4.0 48.1 1.0
CG B:LYS121 4.1 41.0 1.0
O B:LEU122 4.1 49.6 1.0
CAV B:YEA501 4.1 49.9 1.0
N B:GLY104 4.2 46.5 1.0
O B:ARG100 4.3 43.8 1.0
CD B:LYS121 4.4 44.1 1.0
O B:GLY99 4.5 46.9 1.0
CA B:ARG100 4.6 52.1 1.0
C B:GLY101 4.8 48.5 1.0
CB B:GLU105 4.8 40.4 1.0
CD2 B:LEU123 4.8 39.9 1.0
CA B:VAL106 4.8 46.3 1.0
CB B:VAL106 4.9 45.5 1.0
CAP B:YEA501 4.9 46.8 1.0
N B:LEU122 5.0 42.2 1.0
CAW B:YEA501 5.0 49.4 1.0

Reference:

T.H.Park, B.I.Lee. Crystal Structure of ROCK2 with Gns-2660 Inhibitor To Be Published.
Page generated: Tue Dec 10 19:56:47 2024

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