Atomistry » Fluorine » PDB 6hay-6hmo » 6hjj
Atomistry »
  Fluorine »
    PDB 6hay-6hmo »
      6hjj »

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: Thu Aug 1 21:11:13 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy