Fluorine in PDB 6hjj: Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand

Enzymatic activity of Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand

All present enzymatic activity of Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand, PDB code: 6hjj was solved by R.Bayliss, P.J.Mcintyre, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 71.04 / 2.13
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 82.027, 82.027, 172.609, 90.00, 90.00, 120.00
R / Rfree (%) 20.9 / 26.9

Other elements in 6hjj:

The structure of Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand (pdb code 6hjj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand, PDB code: 6hjj:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6hjj

Go back to Fluorine Binding Sites List in 6hjj
Fluorine binding site 1 out of 4 in the Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand


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 Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:0.7
occ:0.79
 F23 A:G7T501 0.0 0.7 0.8
C22 A:G7T501 1.3 0.8 0.8
F25 A:G7T501 2.1 0.6 0.8
F24 A:G7T501 2.2 0.2 0.8
C21 A:G7T501 2.4 85.1 0.8
F27 A:G7T501 2.4 88.4 0.8
C26 A:G7T501 2.7 85.1 0.8
CB A:VAL174 3.0 76.1 1.0
CG2 A:VAL174 3.1 58.2 1.0
C20 A:G7T501 3.6 86.9 0.8
CG1 A:VAL174 3.6 76.5 1.0
OE1 A:GLN177 3.8 86.1 1.0
CD A:GLN177 3.8 82.9 1.0
H201 A:G7T501 3.9 0.3 0.8
NE2 A:GLN177 4.0 76.2 1.0
O A:VAL174 4.0 59.3 1.0
C28 A:G7T501 4.1 89.2 0.8
CA A:VAL174 4.4 70.4 1.0
CG A:GLN177 4.5 79.4 1.0
C A:VAL174 4.6 67.9 1.0
CB A:GLN177 4.6 75.0 1.0
H281 A:G7T501 4.7 0.1 0.8
C19 A:G7T501 4.7 89.3 0.8
N A:LEU178 4.8 58.5 1.0
C29 A:G7T501 4.9 88.4 0.8

Fluorine binding site 2 out of 4 in 6hjj

Go back to Fluorine Binding Sites List in 6hjj
Fluorine binding site 2 out of 4 in the Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand


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 Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:0.2
occ:0.79
 F24 A:G7T501 0.0 0.2 0.8
C22 A:G7T501 1.3 0.8 0.8
F25 A:G7T501 2.2 0.6 0.8
F23 A:G7T501 2.2 0.7 0.8
C21 A:G7T501 2.4 85.1 0.8
H201 A:G7T501 3.1 0.3 0.8
N A:LEU178 3.1 58.5 1.0
C20 A:G7T501 3.1 86.9 0.8
C26 A:G7T501 3.3 85.1 0.8
CA A:LEU178 3.3 57.9 1.0
CG A:GLN177 3.4 79.4 1.0
CD A:GLN177 3.4 82.9 1.0
F27 A:G7T501 3.5 88.4 0.8
C A:GLN177 3.6 58.9 1.0
O A:VAL174 3.6 59.3 1.0
NE2 A:GLN177 3.6 76.2 1.0
CB A:GLN177 3.6 75.0 1.0
CB A:LEU178 3.7 55.7 1.0
OE2 A:GLU181 3.8 64.5 1.0
CD A:GLU181 3.9 61.7 1.0
OE1 A:GLU181 3.9 69.2 1.0
OE1 A:GLN177 3.9 86.1 1.0
O A:GLN177 4.0 67.0 1.0
CB A:VAL174 4.2 76.1 1.0
CA A:GLN177 4.2 68.6 1.0
CG2 A:VAL174 4.3 58.2 1.0
C19 A:G7T501 4.3 89.3 0.8
C28 A:G7T501 4.5 89.2 0.8
CD2 A:LEU178 4.6 52.0 1.0
C A:VAL174 4.6 67.9 1.0
CG A:GLU181 4.7 51.2 1.0
CG A:LEU178 4.7 61.8 1.0
C A:LEU178 4.8 58.6 1.0
C29 A:G7T501 4.9 88.4 0.8
CA A:VAL174 5.0 70.4 1.0
N A:GLN177 5.0 66.0 1.0

Fluorine binding site 3 out of 4 in 6hjj

Go back to Fluorine Binding Sites List in 6hjj
Fluorine binding site 3 out of 4 in the Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand


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 Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:0.6
occ:0.79
 F25 A:G7T501 0.0 0.6 0.8
C22 A:G7T501 1.3 0.8 0.8
F23 A:G7T501 2.1 0.7 0.8
F24 A:G7T501 2.2 0.2 0.8
C21 A:G7T501 2.3 85.1 0.8
H201 A:G7T501 2.6 0.3 0.8
NE2 A:GLN177 2.8 76.2 1.0
C20 A:G7T501 2.8 86.9 0.8
OE1 A:GLU181 3.3 69.2 1.0
CD A:GLN177 3.3 82.9 1.0
C26 A:G7T501 3.5 85.1 0.8
OE2 A:GLU181 3.6 64.5 1.0
CD A:GLU181 3.7 61.7 1.0
OE1 A:GLN177 3.8 86.1 1.0
F27 A:G7T501 3.9 88.4 0.8
CG A:GLN177 4.0 79.4 1.0
C19 A:G7T501 4.1 89.3 0.8
C28 A:G7T501 4.7 89.2 0.8
CB A:GLN177 4.8 75.0 1.0
C29 A:G7T501 4.9 88.4 0.8
CB A:VAL174 5.0 76.1 1.0

Fluorine binding site 4 out of 4 in 6hjj

Go back to Fluorine Binding Sites List in 6hjj
Fluorine binding site 4 out of 4 in the Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand


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 Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:88.4
occ:0.79
 F27 A:G7T501 0.0 88.4 0.8
C26 A:G7T501 1.3 85.1 0.8
C21 A:G7T501 2.3 85.1 0.8
C28 A:G7T501 2.3 89.2 0.8
F23 A:G7T501 2.4 0.7 0.8
H281 A:G7T501 2.6 0.1 0.8
C22 A:G7T501 2.8 0.8 0.8
CG2 A:VAL174 2.9 58.2 1.0
CD2 A:LEU169 3.4 54.2 1.0
F24 A:G7T501 3.5 0.2 0.8
C29 A:G7T501 3.6 88.4 0.8
C20 A:G7T501 3.6 86.9 0.8
CB A:VAL174 3.9 76.1 1.0
F25 A:G7T501 3.9 0.6 0.8
C19 A:G7T501 4.1 89.3 0.8
CE1 A:PHE144 4.1 95.3 1.0
CZ A:PHE144 4.1 97.2 1.0
CD1 A:PHE144 4.2 93.8 1.0
CE2 A:PHE144 4.2 93.3 1.0
CG A:PHE144 4.3 92.4 1.0
CD2 A:PHE144 4.3 93.0 1.0
H201 A:G7T501 4.4 0.3 0.8
H291 A:G7T501 4.4 0.1 0.8
O A:VAL174 4.6 59.3 1.0
CG1 A:VAL174 4.7 76.5 1.0
CG A:LEU169 4.8 59.1 1.0
CB A:LEU178 4.9 55.7 1.0

Reference:

C.A.Ocasio, A.A.Warkentin, P.J.Mcintyre, K.J.Barkovich, C.Vesely, J.Spencer, K.M.Shokat, R.Bayliss. Type II Kinase Inhibitors Targeting Cys-Gatekeeper Kinases Display Orthogonality with Wild Type and Ala/Gly-Gatekeeper Kinases. Acs Chem. Biol. V. 13 2956 2018.
ISSN: ESSN 1554-8937
PubMed: 30239186
DOI: 10.1021/ACSCHEMBIO.8B00592
Page generated: Sun Dec 13 12:53:22 2020

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