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Bromine in PDB 5nke: Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 3A

Enzymatic activity of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 3A

All present enzymatic activity of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 3A:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 3A, PDB code: 5nke was solved by D.Kudlinzki, V.L.Linhard, K.Witt, S.L.Gande, 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) 39.28 / 1.39
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 32.520, 106.562, 39.430, 90.00, 94.96, 90.00
R / Rfree (%) 17.2 / 20.4

Other elements in 5nke:

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 3A also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Bromine Binding Sites:

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

Bromine binding site 1 out of 2 in 5nke

Go back to Bromine Binding Sites List in 5nke
Bromine binding site 1 out of 2 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 3A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 3A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1001

b:76.2
occ:0.50
BR A:90B1001 0.0 76.2 0.5
BR A:90B1001 0.0 76.2 0.5
CAM A:90B1001 1.8 29.9 0.5
CAM A:90B1001 1.8 24.6 0.5
CAO A:90B1001 2.6 28.8 0.5
CAO A:90B1001 2.6 28.1 0.5
CAL A:90B1001 2.9 24.8 0.5
CAL A:90B1001 2.9 23.2 0.5
O A:ILE619 3.6 40.9 1.0
CAP A:90B1001 3.8 27.7 0.5
CAP A:90B1001 3.8 28.7 0.5
O A:HOH1353 3.8 37.8 1.0
O A:HOH1304 3.9 27.8 1.0
CAK A:90B1001 4.1 22.7 0.5
CAK A:90B1001 4.1 22.3 0.5
CAZ A:90B1001 4.5 21.4 0.5
CAZ A:90B1001 4.5 21.9 0.5
C A:ILE619 4.5 38.2 1.0
CG1 A:ILE619 4.6 33.8 1.0
CB A:ILE619 4.6 37.1 1.0
CAQ A:90B1001 4.7 26.6 0.5
CAQ A:90B1001 4.8 30.8 0.5
CD1 A:ILE619 4.9 30.1 1.0
OAY A:90B1001 5.0 32.0 0.5
OAY A:90B1001 5.0 31.5 0.5

Bromine binding site 2 out of 2 in 5nke

Go back to Bromine Binding Sites List in 5nke
Bromine binding site 2 out of 2 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 3A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 3A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1001

b:76.2
occ:0.50
BR A:90B1001 0.0 76.2 0.5
BR A:90B1001 0.0 76.2 0.5
CAM A:90B1001 1.8 29.9 0.5
CAM A:90B1001 1.8 24.6 0.5
CAO A:90B1001 2.6 28.8 0.5
CAO A:90B1001 2.6 28.1 0.5
CAL A:90B1001 2.9 24.8 0.5
CAL A:90B1001 2.9 23.2 0.5
O A:ILE619 3.6 40.9 1.0
CAP A:90B1001 3.8 27.7 0.5
CAP A:90B1001 3.8 28.7 0.5
O A:HOH1353 3.8 37.8 1.0
O A:HOH1304 3.9 27.8 1.0
CAK A:90B1001 4.1 22.7 0.5
CAK A:90B1001 4.1 22.3 0.5
CAZ A:90B1001 4.5 21.4 0.5
CAZ A:90B1001 4.5 21.9 0.5
C A:ILE619 4.5 38.2 1.0
CG1 A:ILE619 4.6 33.8 1.0
CB A:ILE619 4.6 37.1 1.0
CAQ A:90B1001 4.7 26.6 0.5
CAQ A:90B1001 4.8 30.8 0.5
CD1 A:ILE619 4.9 30.1 1.0
OAY A:90B1001 5.0 32.0 0.5
OAY A:90B1001 5.0 31.5 0.5

Reference:

S.Heinzlmeir, J.Lohse, T.Treiber, D.Kudlinzki, V.Linhard, S.L.Gande, S.Sreeramulu, K.Saxena, X.Liu, M.Wilhelm, H.Schwalbe, B.Kuster, G.Medard. Chemoproteomics-Aided Medicinal Chemistry For the Discovery of EPHA2 Inhibitors. Chemmedchem V. 12 999 2017.
ISSN: ESSN 1860-7187
PubMed: 28544567
DOI: 10.1002/CMDC.201700217
Page generated: Sat Dec 12 02:28:31 2020

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