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Chlorine 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:

Fluorine (F) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Alisertib (MLN8237), PDB code: 5ia0:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5ia0

Go back to Chlorine Binding Sites List in 5ia0
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1001

b:41.3
occ:1.00
 CL1 A:A5B1001 0.0 41.3 1.0
C17 A:A5B1001 1.8 35.9 1.0
C16 A:A5B1001 2.7 35.3 1.0
C18 A:A5B1001 2.7 35.9 1.0
O A:ALA621 3.5 40.3 1.0
C A:ALA621 3.8 43.4 1.0
O A:HOH1248 3.8 51.1 1.0
CG2 A:VAL627 3.9 36.4 1.0
N A:ALA621 4.0 39.2 1.0
C15 A:A5B1001 4.0 34.7 1.0
C19 A:A5B1001 4.0 31.4 1.0
N A:GLY622 4.1 40.6 1.0
CA A:GLY622 4.2 42.4 1.0
CA A:GLY620 4.2 35.9 1.0
O A:HOH1280 4.2 54.0 1.0
C A:GLY620 4.2 36.1 1.0
CB A:VAL627 4.4 32.3 1.0
O A:HOH1242 4.4 51.3 1.0
C14 A:A5B1001 4.5 32.7 1.0
CA A:ALA621 4.6 39.3 1.0
O A:HOH1278 4.6 45.5 1.0
CG1 A:VAL627 4.9 29.8 1.0

Chlorine binding site 2 out of 3 in 5ia0

Go back to Chlorine Binding Sites List in 5ia0
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1001

b:38.0
occ:1.00
 CL1 B:A5B1001 0.0 38.0 1.0
C17 B:A5B1001 1.8 31.9 1.0
C16 B:A5B1001 2.7 31.4 1.0
C18 B:A5B1001 2.8 28.9 1.0
O B:ALA621 3.5 34.5 1.0
C B:ALA621 3.8 41.6 1.0
CG2 B:VAL627 3.9 27.6 1.0
O B:HOH1283 3.9 55.4 1.0
N B:ALA621 4.0 36.0 1.0
CA B:GLY622 4.0 36.8 1.0
C15 B:A5B1001 4.1 30.2 1.0
N B:GLY622 4.1 33.8 1.0
C19 B:A5B1001 4.1 29.1 1.0
O B:HOH1213 4.2 44.4 1.0
CA B:GLY620 4.2 31.4 1.0
C B:GLY620 4.3 35.0 1.0
CB B:VAL627 4.5 27.4 1.0
C14 B:A5B1001 4.6 27.3 1.0
CA B:ALA621 4.6 40.5 1.0
O B:HOH1225 4.7 48.3 1.0

Chlorine binding site 3 out of 3 in 5ia0

Go back to Chlorine Binding Sites List in 5ia0
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1001

b:45.1
occ:1.00
 CL1 C:A5B1001 0.0 45.1 1.0
C17 C:A5B1001 1.8 43.2 1.0
C16 C:A5B1001 2.8 36.1 1.0
C18 C:A5B1001 2.8 35.6 1.0
O C:HOH1101 2.9 51.3 1.0
O C:ALA621 3.2 49.8 1.0
C C:ALA621 3.7 54.9 1.0
CG2 C:VAL627 3.8 38.6 1.0
N C:ALA621 3.9 45.9 1.0
C15 C:A5B1001 4.1 38.5 1.0
CA C:GLY620 4.1 39.0 1.0
C C:GLY620 4.1 43.0 1.0
C19 C:A5B1001 4.1 36.0 1.0
N C:GLY622 4.2 65.0 1.0
CA C:GLY622 4.3 62.7 1.0
O C:HOH1224 4.3 44.4 1.0
CB C:VAL627 4.4 38.1 1.0
CA C:ALA621 4.4 52.2 1.0
O C:HOH1160 4.5 43.7 1.0
C14 C:A5B1001 4.6 35.3 1.0
O C:HOH1222 4.7 62.2 1.0
O C:GLY620 4.8 39.1 1.0
O C:ILE619 5.0 41.0 1.0
CG1 C:VAL627 5.0 34.0 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: Sat Dec 12 11:50:13 2020

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