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Fluorine in PDB 2wtv: Aurora-A Inhibitor Structure

Enzymatic activity of Aurora-A Inhibitor Structure

All present enzymatic activity of Aurora-A Inhibitor Structure:
2.7.11.1;

Protein crystallography data

The structure of Aurora-A Inhibitor Structure, PDB code: 2wtv was solved by M.Kosmopoulou, R.Bayliss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.78 / 2.40
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 118.707, 118.707, 135.890, 90.00, 90.00, 120.00
R / Rfree (%) 16.4 / 21.1

Other elements in 2wtv:

The structure of Aurora-A Inhibitor Structure also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 8 in 2wtv

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Fluorine binding site 1 out of 8 in the Aurora-A Inhibitor Structure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aurora-A Inhibitor Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1390

b:27.9
occ:1.00
 F18 A:ZZL1390 0.0 27.9 1.0
C17 A:ZZL1390 1.4 26.1 1.0
C16 A:ZZL1390 2.4 17.1 1.0
C19 A:ZZL1390 2.4 32.0 1.0
C15 A:ZZL1390 2.8 15.6 1.0
O A:HOH2111 3.1 30.3 1.0
N14 A:ZZL1390 3.2 17.9 1.0
O A:ASP274 3.3 33.3 1.0
CE A:LYS162 3.5 31.4 1.0
NZ A:LYS162 3.6 24.2 1.0
C22 A:ZZL1390 3.7 26.6 1.0
C20 A:ZZL1390 3.7 25.9 1.0
CD A:LYS162 3.7 29.1 1.0
C24 A:ZZL1390 3.8 15.5 1.0
C25 A:ZZL1390 3.8 18.6 1.0
CG2 A:VAL279 4.0 27.9 1.0
C21 A:ZZL1390 4.2 28.4 1.0
C13 A:ZZL1390 4.4 14.5 1.0
O A:PHE275 4.5 23.9 1.0
CD1 A:LEU210 4.5 17.7 1.0
C A:ASP274 4.5 40.3 1.0
OG A:SER278 4.6 41.1 1.0
F23 A:ZZL1390 4.8 25.6 1.0
CB A:PHE275 4.9 26.5 1.0
CG A:LYS162 4.9 21.7 1.0
C A:PHE275 4.9 29.6 1.0

Fluorine binding site 2 out of 8 in 2wtv

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Fluorine binding site 2 out of 8 in the Aurora-A Inhibitor Structure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Aurora-A Inhibitor Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1390

b:25.6
occ:1.00
 F23 A:ZZL1390 0.0 25.6 1.0
C22 A:ZZL1390 1.4 26.6 1.0
C16 A:ZZL1390 2.4 17.1 1.0
C21 A:ZZL1390 2.4 28.4 1.0
C15 A:ZZL1390 2.8 15.6 1.0
C24 A:ZZL1390 3.1 15.5 1.0
CD2 A:LEU263 3.5 15.4 1.0
CD1 A:LEU263 3.6 23.0 1.0
C30 A:ZZL1390 3.6 18.2 1.0
C25 A:ZZL1390 3.6 18.6 1.0
C17 A:ZZL1390 3.7 26.1 1.0
OXT A:ACT1392 3.7 60.0 1.0
C20 A:ZZL1390 3.7 25.9 1.0
N14 A:ZZL1390 3.7 17.9 1.0
CG A:LEU263 3.8 17.2 1.0
C A:ACT1392 4.0 56.9 1.0
C31 A:ZZL1390 4.0 15.5 1.0
CB A:ALA273 4.1 22.4 1.0
C19 A:ZZL1390 4.2 32.0 1.0
CH3 A:ACT1392 4.2 43.4 1.0
C29 A:ZZL1390 4.5 14.9 1.0
C12 A:ZZL1390 4.5 15.9 1.0
C26 A:ZZL1390 4.5 23.4 1.0
N32 A:ZZL1390 4.5 14.9 1.0
C13 A:ZZL1390 4.7 14.5 1.0
O A:ACT1392 4.8 52.2 1.0
F18 A:ZZL1390 4.8 27.9 1.0
C28 A:ZZL1390 4.9 15.4 1.0
O A:GLU260 4.9 34.7 1.0

Fluorine binding site 3 out of 8 in 2wtv

Go back to Fluorine Binding Sites List in 2wtv
Fluorine binding site 3 out of 8 in the Aurora-A Inhibitor Structure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Aurora-A Inhibitor Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1390

b:24.5
occ:1.00
 F18 B:ZZL1390 0.0 24.5 1.0
C17 B:ZZL1390 1.4 21.4 1.0
C16 B:ZZL1390 2.4 20.1 1.0
C19 B:ZZL1390 2.4 23.4 1.0
C15 B:ZZL1390 2.8 15.1 1.0
CE B:LYS162 3.0 21.7 1.0
O B:HOH2101 3.0 21.6 1.0
O B:ASP274 3.2 28.7 1.0
N14 B:ZZL1390 3.2 15.6 1.0
NZ B:LYS162 3.4 25.5 1.0
C22 B:ZZL1390 3.7 20.9 1.0
C20 B:ZZL1390 3.7 25.6 1.0
C24 B:ZZL1390 3.8 24.4 1.0
C25 B:ZZL1390 3.8 19.6 1.0
C21 B:ZZL1390 4.2 19.7 1.0
C13 B:ZZL1390 4.3 16.8 1.0
OG B:SER278 4.3 25.1 1.0
CG2 B:VAL279 4.4 22.6 1.0
CD B:LYS162 4.4 28.8 1.0
C B:ASP274 4.4 40.4 1.0
CD1 B:LEU210 4.5 19.5 1.0
O B:PHE275 4.5 24.8 1.0
F23 B:ZZL1390 4.8 24.0 1.0
CB B:PHE275 4.9 20.5 1.0
N B:ASP274 4.9 26.7 1.0
CD1 B:PHE275 4.9 20.6 1.0
C B:PHE275 5.0 27.2 1.0

Fluorine binding site 4 out of 8 in 2wtv

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Fluorine binding site 4 out of 8 in the Aurora-A Inhibitor Structure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Aurora-A Inhibitor Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1390

b:24.0
occ:1.00
 F23 B:ZZL1390 0.0 24.0 1.0
C22 B:ZZL1390 1.4 20.9 1.0
C16 B:ZZL1390 2.4 20.1 1.0
C21 B:ZZL1390 2.4 19.7 1.0
C15 B:ZZL1390 2.8 15.1 1.0
C24 B:ZZL1390 3.1 24.4 1.0
CD2 B:LEU263 3.4 13.3 1.0
CD1 B:LEU263 3.6 18.0 1.0
N14 B:ZZL1390 3.7 15.6 1.0
C17 B:ZZL1390 3.7 21.4 1.0
C30 B:ZZL1390 3.7 23.4 1.0
C25 B:ZZL1390 3.7 19.6 1.0
C20 B:ZZL1390 3.7 25.6 1.0
CH3 B:ACT1393 3.7 34.1 1.0
CG B:LEU263 3.7 18.9 1.0
O B:ACT1393 3.9 65.9 1.0
C31 B:ZZL1390 4.1 18.5 1.0
C19 B:ZZL1390 4.2 23.4 1.0
CB B:ALA273 4.2 14.9 1.0
C B:ACT1393 4.3 77.0 1.0
O B:HOH2063 4.5 34.4 1.0
C12 B:ZZL1390 4.5 17.8 1.0
C26 B:ZZL1390 4.6 26.0 1.0
C29 B:ZZL1390 4.6 23.0 1.0
N32 B:ZZL1390 4.6 19.4 1.0
OE2 B:GLU217 4.7 68.7 1.0
C13 B:ZZL1390 4.7 16.8 1.0
F18 B:ZZL1390 4.8 24.5 1.0
O B:GLU260 4.9 21.3 1.0
C28 B:ZZL1390 5.0 17.9 1.0

Fluorine binding site 5 out of 8 in 2wtv

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Fluorine binding site 5 out of 8 in the Aurora-A Inhibitor Structure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Aurora-A Inhibitor Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1392

b:23.4
occ:1.00
 F18 C:ZZL1392 0.0 23.4 1.0
C17 C:ZZL1392 1.4 20.5 1.0
C16 C:ZZL1392 2.4 23.7 1.0
C19 C:ZZL1392 2.4 20.4 1.0
O C:HOH2100 2.9 21.8 1.0
C15 C:ZZL1392 2.9 16.7 1.0
O C:ASP274 3.1 26.6 1.0
N14 C:ZZL1392 3.2 19.1 1.0
NZ C:LYS162 3.4 26.8 1.0
CE C:LYS162 3.6 26.1 1.0
C22 C:ZZL1392 3.7 24.3 1.0
C20 C:ZZL1392 3.7 19.9 1.0
C24 C:ZZL1392 3.8 22.0 1.0
C25 C:ZZL1392 3.9 21.8 1.0
CD C:LYS162 3.9 23.4 1.0
C21 C:ZZL1392 4.2 21.8 1.0
OG C:SER278 4.2 24.5 1.0
C C:ASP274 4.3 42.2 1.0
C13 C:ZZL1392 4.3 21.7 1.0
CG1 C:VAL279 4.4 22.5 1.0
CD1 C:LEU210 4.4 14.9 1.0
O C:PHE275 4.5 22.9 1.0
CB C:PHE275 4.7 25.1 1.0
F23 C:ZZL1392 4.8 28.8 1.0
CD1 C:PHE275 4.8 27.1 1.0
N C:ASP274 4.9 31.6 1.0
C C:PHE275 4.9 29.9 1.0

Fluorine binding site 6 out of 8 in 2wtv

Go back to Fluorine Binding Sites List in 2wtv
Fluorine binding site 6 out of 8 in the Aurora-A Inhibitor Structure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Aurora-A Inhibitor Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1392

b:28.8
occ:1.00
 F23 C:ZZL1392 0.0 28.8 1.0
C22 C:ZZL1392 1.4 24.3 1.0
C16 C:ZZL1392 2.4 23.7 1.0
C21 C:ZZL1392 2.4 21.8 1.0
C15 C:ZZL1392 2.8 16.7 1.0
C24 C:ZZL1392 3.1 22.0 1.0
OXT C:ACT1394 3.2 46.3 1.0
CD2 C:LEU263 3.5 17.9 1.0
CD1 C:LEU263 3.6 21.1 1.0
C25 C:ZZL1392 3.6 21.8 1.0
C30 C:ZZL1392 3.6 24.5 1.0
N14 C:ZZL1392 3.7 19.1 1.0
C17 C:ZZL1392 3.7 20.5 1.0
C20 C:ZZL1392 3.7 19.9 1.0
CG C:LEU263 3.8 20.7 1.0
C31 C:ZZL1392 4.1 19.3 1.0
C19 C:ZZL1392 4.2 20.4 1.0
CB C:ALA273 4.2 13.9 1.0
O C:HOH2064 4.5 30.0 1.0
C26 C:ZZL1392 4.5 20.1 1.0
C29 C:ZZL1392 4.6 22.0 1.0
C12 C:ZZL1392 4.6 18.9 1.0
C C:ACT1394 4.6 61.8 1.0
N32 C:ZZL1392 4.6 21.2 1.0
C13 C:ZZL1392 4.7 21.7 1.0
F18 C:ZZL1392 4.8 23.4 1.0
O C:GLU260 4.8 21.6 1.0
C28 C:ZZL1392 4.9 14.5 1.0

Fluorine binding site 7 out of 8 in 2wtv

Go back to Fluorine Binding Sites List in 2wtv
Fluorine binding site 7 out of 8 in the Aurora-A Inhibitor Structure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Aurora-A Inhibitor Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1390

b:29.4
occ:1.00
 F18 D:ZZL1390 0.0 29.4 1.0
C17 D:ZZL1390 1.4 24.8 1.0
C16 D:ZZL1390 2.4 18.4 1.0
C19 D:ZZL1390 2.4 27.4 1.0
C15 D:ZZL1390 2.8 14.1 1.0
O D:HOH2132 2.9 27.1 1.0
CE D:LYS162 3.0 22.2 1.0
N14 D:ZZL1390 3.1 13.9 1.0
O D:ASP274 3.4 30.8 1.0
C22 D:ZZL1390 3.6 25.9 1.0
C20 D:ZZL1390 3.7 23.9 1.0
C24 D:ZZL1390 3.8 16.6 1.0
C25 D:ZZL1390 3.8 14.5 1.0
NZ D:LYS162 3.8 15.1 1.0
CD D:LYS162 4.0 24.8 1.0
CG2 D:VAL279 4.0 28.5 1.0
C21 D:ZZL1390 4.1 25.8 1.0
C13 D:ZZL1390 4.3 13.7 1.0
O D:PHE275 4.5 25.0 1.0
C D:ASP274 4.5 33.7 1.0
OG D:SER278 4.6 41.6 1.0
CD1 D:LEU210 4.6 18.1 1.0
F23 D:ZZL1390 4.8 28.4 1.0
CG D:LYS162 4.8 21.9 1.0
CB D:PHE275 4.9 27.2 1.0
C D:PHE275 4.9 24.5 1.0

Fluorine binding site 8 out of 8 in 2wtv

Go back to Fluorine Binding Sites List in 2wtv
Fluorine binding site 8 out of 8 in the Aurora-A Inhibitor Structure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Aurora-A Inhibitor Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1390

b:28.4
occ:1.00
 F23 D:ZZL1390 0.0 28.4 1.0
C22 D:ZZL1390 1.4 25.9 1.0
C21 D:ZZL1390 2.4 25.8 1.0
C16 D:ZZL1390 2.4 18.4 1.0
C15 D:ZZL1390 2.9 14.1 1.0
C24 D:ZZL1390 3.1 16.6 1.0
C30 D:ZZL1390 3.6 14.3 1.0
C25 D:ZZL1390 3.6 14.5 1.0
CD2 D:LEU263 3.6 18.7 1.0
O D:ACT1392 3.6 59.8 1.0
C17 D:ZZL1390 3.7 24.8 1.0
C20 D:ZZL1390 3.7 23.9 1.0
CD1 D:LEU263 3.7 20.7 1.0
N14 D:ZZL1390 3.7 13.9 1.0
C D:ACT1392 3.8 69.0 1.0
CG D:LEU263 3.9 20.4 1.0
OXT D:ACT1392 4.0 52.7 1.0
C31 D:ZZL1390 4.0 17.2 1.0
C19 D:ZZL1390 4.2 27.4 1.0
CB D:ALA273 4.3 20.8 1.0
C29 D:ZZL1390 4.4 13.1 1.0
C26 D:ZZL1390 4.5 25.3 1.0
C12 D:ZZL1390 4.5 14.1 1.0
N32 D:ZZL1390 4.6 18.9 1.0
CH3 D:ACT1392 4.7 46.0 1.0
F18 D:ZZL1390 4.8 29.4 1.0
C13 D:ZZL1390 4.8 13.7 1.0
C28 D:ZZL1390 4.8 17.7 1.0
O D:GLU260 4.9 36.5 1.0

Reference:

C.A.Dodson, M.Kosmopoulou, M.W.Richards, B.Atrash, V.Bavetsias, J.Blagg, R.Bayliss. Crystal Structure of An Aurora-A Mutant That Mimics Aurora-B Bound to MLN8054: Insights Into Selectivity and Drug Design. Biochem.J. V. 427 19 2010.
ISSN: ISSN 0264-6021
PubMed: 20067443
DOI: 10.1042/BJ20091530
Page generated: Wed Jul 31 16:27:29 2024

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