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Fluorine in PDB 6hjk: Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO2

Enzymatic activity of Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO2

All present enzymatic activity of Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO2:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO2, PDB code: 6hjk 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) 76.88 / 2.40
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 88.769, 88.769, 77.280, 90.00, 90.00, 120.00
R / Rfree (%) 21.7 / 25.2

Other elements in 6hjk:

The structure of Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO2 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO2 (pdb code 6hjk). 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 ASDO2, PDB code: 6hjk:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6hjk

Go back to Fluorine Binding Sites List in 6hjk
Fluorine binding site 1 out of 4 in the Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO2


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 ASDO2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:0.5
occ:1.00
 F01 A:G7W501 0.0 0.5 1.0
C02 A:G7W501 1.3 0.9 1.0
C03 A:G7W501 2.4 0.3 1.0
C33 A:G7W501 2.4 0.7 1.0
F35 A:G7W501 2.5 0.3 1.0
H031 A:G7W501 2.6 0.3 1.0
C34 A:G7W501 2.8 0.2 1.0
CB A:VAL174 3.1 0.4 1.0
F37 A:G7W501 3.2 0.9 1.0
CG1 A:VAL174 3.3 0.1 1.0
CG2 A:VAL174 3.4 0.7 1.0
C04 A:G7W501 3.6 0.8 1.0
C32 A:G7W501 3.7 0.3 1.0
F36 A:G7W501 4.1 0.4 1.0
C05 A:G7W501 4.1 0.7 1.0
N A:LEU178 4.4 0.5 1.0
H041 A:G7W501 4.4 0.7 1.0
CB A:LEU178 4.5 0.7 1.0
H321 A:G7W501 4.5 0.2 1.0
CA A:VAL174 4.5 0.1 1.0
CA A:LEU178 4.5 0.5 1.0
O A:VAL174 4.5 0.1 1.0
CB A:GLN177 4.6 0.8 1.0
CG A:GLN177 4.7 0.6 1.0
C A:VAL174 4.8 0.4 1.0
CD2 A:LEU169 4.8 0.8 1.0
C A:GLN177 4.8 0.8 1.0
CD2 A:LEU178 4.8 0.6 1.0

Fluorine binding site 2 out of 4 in 6hjk

Go back to Fluorine Binding Sites List in 6hjk
Fluorine binding site 2 out of 4 in the Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO2


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 ASDO2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:0.3
occ:1.00
 F35 A:G7W501 0.0 0.3 1.0
C34 A:G7W501 1.3 0.2 1.0
F37 A:G7W501 2.2 0.9 1.0
F36 A:G7W501 2.2 0.4 1.0
C33 A:G7W501 2.3 0.7 1.0
F01 A:G7W501 2.5 0.5 1.0
C02 A:G7W501 2.8 0.9 1.0
C32 A:G7W501 3.5 0.3 1.0
CE2 A:PHE144 3.6 0.7 1.0
CZ3 A:TRP277 3.7 0.1 1.0
CZ A:PHE144 3.7 0.1 1.0
H321 A:G7W501 3.8 0.2 1.0
CD2 A:PHE144 4.1 0.6 1.0
C03 A:G7W501 4.1 0.3 1.0
CE1 A:PHE144 4.3 0.4 1.0
CG1 A:VAL174 4.3 0.1 1.0
CH2 A:TRP277 4.3 0.0 1.0
CE3 A:TRP277 4.5 0.0 1.0
CG2 A:VAL174 4.6 0.7 1.0
CG A:PHE144 4.6 1.0 1.0
C05 A:G7W501 4.7 0.7 1.0
CD1 A:PHE144 4.7 0.5 1.0
CB A:VAL174 4.7 0.4 1.0
H031 A:G7W501 4.8 0.3 1.0
C04 A:G7W501 4.9 0.8 1.0

Fluorine binding site 3 out of 4 in 6hjk

Go back to Fluorine Binding Sites List in 6hjk
Fluorine binding site 3 out of 4 in the Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO2


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 ASDO2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:0.4
occ:1.00
 F36 A:G7W501 0.0 0.4 1.0
C34 A:G7W501 1.4 0.2 1.0
F37 A:G7W501 2.2 0.9 1.0
F35 A:G7W501 2.2 0.3 1.0
C33 A:G7W501 2.4 0.7 1.0
H321 A:G7W501 2.4 0.2 1.0
C32 A:G7W501 2.7 0.3 1.0
CZ3 A:TRP277 3.5 0.1 1.0
C02 A:G7W501 3.6 0.9 1.0
CE3 A:TRP277 3.7 0.0 1.0
CD1 A:PHE144 4.1 0.5 1.0
C05 A:G7W501 4.1 0.7 1.0
CG A:PHE144 4.1 1.0 1.0
F01 A:G7W501 4.1 0.5 1.0
CE1 A:PHE144 4.2 0.4 1.0
CH2 A:TRP277 4.2 0.0 1.0
CD2 A:PHE144 4.3 0.6 1.0
CA A:GLY276 4.3 0.3 1.0
CZ A:PHE144 4.4 0.1 1.0
CE2 A:PHE144 4.4 0.7 1.0
H1 A:G7W501 4.5 0.4 1.0
CD2 A:TRP277 4.5 0.5 1.0
N A:TRP277 4.5 0.9 1.0
CB A:PHE144 4.7 0.4 1.0
C03 A:G7W501 4.8 0.3 1.0
CZ2 A:TRP277 4.9 0.2 1.0
C04 A:G7W501 4.9 0.8 1.0
C A:GLY276 5.0 0.2 1.0

Fluorine binding site 4 out of 4 in 6hjk

Go back to Fluorine Binding Sites List in 6hjk
Fluorine binding site 4 out of 4 in the Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO2


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 ASDO2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:0.9
occ:1.00
 F37 A:G7W501 0.0 0.9 1.0
C34 A:G7W501 1.3 0.2 1.0
F35 A:G7W501 2.2 0.3 1.0
F36 A:G7W501 2.2 0.4 1.0
C33 A:G7W501 2.3 0.7 1.0
CD2 A:PHE144 2.9 0.6 1.0
C02 A:G7W501 3.1 0.9 1.0
C32 A:G7W501 3.2 0.3 1.0
CE2 A:PHE144 3.2 0.7 1.0
F01 A:G7W501 3.2 0.5 1.0
H321 A:G7W501 3.3 0.2 1.0
CG A:PHE144 3.3 1.0 1.0
CD2 A:LEU169 3.8 0.8 1.0
CZ A:PHE144 3.8 0.1 1.0
CB A:PHE144 3.9 0.4 1.0
CD1 A:PHE144 4.0 0.5 1.0
CE1 A:PHE144 4.2 0.4 1.0
C03 A:G7W501 4.3 0.3 1.0
C05 A:G7W501 4.4 0.7 1.0
C04 A:G7W501 4.8 0.8 1.0
CD2 A:LEU164 4.8 79.0 1.0
CG2 A:VAL174 4.8 0.7 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 21:11:12 2024

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