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Fluorine in PDB 5ia0: Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Alisertib (MLN8237)

Enzymatic activity of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Alisertib (MLN8237)

All present enzymatic activity of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Alisertib (MLN8237):
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Alisertib (MLN8237), PDB code: 5ia0 was solved by D.Kudlinzki, V.L.Linhard, S.L.Gande, S.Sreeramulu, K.Saxena, S.Heinzlmeir, G.Medard, B.Kuester, H.Schwalbe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.87 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.035, 90.149, 200.590, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 22.5

Other elements in 5ia0:

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Alisertib (MLN8237) also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Alisertib (MLN8237) (pdb code 5ia0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Alisertib (MLN8237), PDB code: 5ia0:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5ia0

Go back to Fluorine Binding Sites List in 5ia0
Fluorine binding site 1 out of 3 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Alisertib (MLN8237)


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 Ephrin A2 (EPHA2) Receptor Protein Kinase with Alisertib (MLN8237) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:42.9
occ:1.00
 F1 A:A5B1001 0.0 42.9 1.0
C6 A:A5B1001 1.4 37.0 1.0
C5 A:A5B1001 2.4 36.0 1.0
C7 A:A5B1001 2.5 35.1 1.0
C8 A:A5B1001 2.9 34.5 1.0
C15 A:A5B1001 3.0 34.7 1.0
CD2 A:LEU746 3.4 30.7 1.0
C16 A:A5B1001 3.4 35.3 1.0
C14 A:A5B1001 3.5 32.7 1.0
C4 A:A5B1001 3.7 39.9 1.0
N1 A:A5B1001 3.7 34.0 1.0
C2 A:A5B1001 3.7 39.0 1.0
O A:HOH1278 4.0 45.5 1.0
C13 A:A5B1001 4.0 32.2 1.0
CG A:LEU746 4.1 31.2 1.0
C3 A:A5B1001 4.2 44.0 1.0
CD1 A:LEU746 4.3 39.0 1.0
C17 A:A5B1001 4.3 35.9 1.0
O A:HOH1156 4.3 36.3 1.0
C19 A:A5B1001 4.4 31.4 1.0
O A:ARG743 4.5 30.4 1.0
C10 A:A5B1001 4.6 30.7 1.0
N3 A:A5B1001 4.6 30.9 1.0
C18 A:A5B1001 4.7 35.9 1.0
C9 A:A5B1001 4.8 32.3 1.0
O1 A:A5B1001 4.8 47.8 1.0
CB A:ALA699 4.8 29.4 1.0
O A:HOH1280 4.8 54.0 1.0

Fluorine binding site 2 out of 3 in 5ia0

Go back to Fluorine Binding Sites List in 5ia0
Fluorine binding site 2 out of 3 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Alisertib (MLN8237)


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 Ephrin A2 (EPHA2) Receptor Protein Kinase with Alisertib (MLN8237) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:42.8
occ:1.00
 F1 B:A5B1001 0.0 42.8 1.0
C6 B:A5B1001 1.4 33.3 1.0
C5 B:A5B1001 2.4 35.8 1.0
C7 B:A5B1001 2.4 31.3 1.0
C8 B:A5B1001 2.8 29.0 1.0
C15 B:A5B1001 2.9 30.2 1.0
CD2 B:LEU746 3.3 30.3 1.0
C16 B:A5B1001 3.3 31.4 1.0
C14 B:A5B1001 3.3 27.3 1.0
N1 B:A5B1001 3.6 29.0 1.0
C2 B:A5B1001 3.6 35.9 1.0
C4 B:A5B1001 3.7 35.8 1.0
C13 B:A5B1001 3.8 28.3 1.0
CG B:LEU746 4.1 27.3 1.0
C3 B:A5B1001 4.2 37.5 1.0
C19 B:A5B1001 4.2 29.1 1.0
C17 B:A5B1001 4.2 31.9 1.0
CD1 B:LEU746 4.4 32.4 1.0
N3 B:A5B1001 4.4 28.4 1.0
C10 B:A5B1001 4.4 26.8 1.0
O B:HOH1135 4.5 31.3 1.0
O B:HOH1283 4.5 55.4 1.0
C18 B:A5B1001 4.5 28.9 1.0
C9 B:A5B1001 4.7 28.9 1.0
O1 B:A5B1001 4.7 35.9 1.0
O B:ARG743 4.8 24.9 1.0
CB B:ALA699 4.9 22.5 1.0

Fluorine binding site 3 out of 3 in 5ia0

Go back to Fluorine Binding Sites List in 5ia0
Fluorine binding site 3 out of 3 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Alisertib (MLN8237)


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 Ephrin A2 (EPHA2) Receptor Protein Kinase with Alisertib (MLN8237) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1001

b:44.9
occ:1.00
 F1 C:A5B1001 0.0 44.9 1.0
C6 C:A5B1001 1.4 38.6 1.0
C5 C:A5B1001 2.4 36.7 1.0
C7 C:A5B1001 2.5 37.7 1.0
C8 C:A5B1001 2.8 39.7 1.0
C15 C:A5B1001 3.0 38.5 1.0
CD2 C:LEU746 3.3 33.2 1.0
C16 C:A5B1001 3.4 36.1 1.0
C14 C:A5B1001 3.5 35.3 1.0
C4 C:A5B1001 3.7 40.5 1.0
C2 C:A5B1001 3.7 41.5 1.0
N1 C:A5B1001 3.7 38.2 1.0
C13 C:A5B1001 4.0 34.6 1.0
CG C:LEU746 4.1 33.5 1.0
C3 C:A5B1001 4.2 38.7 1.0
C17 C:A5B1001 4.3 43.2 1.0
C19 C:A5B1001 4.3 36.0 1.0
CD1 C:LEU746 4.3 36.9 1.0
O C:HOH1136 4.3 33.0 1.0
N3 C:A5B1001 4.5 32.6 1.0
O C:ARG743 4.5 34.8 1.0
C10 C:A5B1001 4.5 32.4 1.0
C18 C:A5B1001 4.7 35.6 1.0
C9 C:A5B1001 4.8 33.3 1.0
CB C:ALA699 4.8 33.1 1.0
O1 C:A5B1001 4.8 43.8 1.0

Reference:

S.Heinzlmeir, D.Kudlinzki, S.Sreeramulu, S.Klaeger, S.L.Gande, V.Linhard, M.Wilhelm, H.Qiao, D.Helm, B.Ruprecht, K.Saxena, G.Medard, H.Schwalbe, B.Kuster. Chemical Proteomics and Structural Biology Define EPHA2 Inhibition By Clinical Kinase Drugs. Acs Chem. Biol. V. 11 3400 2016.
ISSN: ESSN 1554-8937
PubMed: 27768280
DOI: 10.1021/ACSCHEMBIO.6B00709
Page generated: Thu Aug 1 10:09:40 2024

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