Fluorine in PDB 4joa: Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with 7-Azaindole Based Inhibitor

All present enzymatic activity of Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with 7-Azaindole Based Inhibitor:
2.7.10.1;

The structure of Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with 7-Azaindole Based Inhibitor, PDB code: 4joa was solved by S.Hosahalli, N.R.Krishnamurthy, A.Lakshminarasimhan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.794, 56.503, 104.536, 90.00, 90.00, 90.00
R / Rfree (%)	25.1 / 29

The binding sites of Fluorine atom in the Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with 7-Azaindole Based Inhibitor (pdb code 4joa). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with 7-Azaindole Based Inhibitor, PDB code: 4joa:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with 7-Azaindole Based Inhibitor


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 Human Anaplastic Lymphoma Kinase in Complex with 7-Azaindole Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1501 b:66.9 occ:1.00 F29 A:3DK1501 0.0 66.9 1.0 C24 A:3DK1501 1.3 66.8 1.0 C23 A:3DK1501 2.4 66.5 1.0 C25 A:3DK1501 2.4 66.5 1.0 OE1 A:GLU1167 3.2 56.0 1.0 NH2 A:ARG1275 3.4 65.4 1.0 C26 A:3DK1501 3.6 66.6 1.0 C22 A:3DK1501 3.6 66.2 1.0 CE2 A:PHE1164 4.0 58.6 1.0 CE A:LYS1150 4.0 56.5 1.0 CD2 A:PHE1164 4.0 58.7 1.0 CD A:GLU1167 4.0 56.7 1.0 C27 A:3DK1501 4.1 66.8 1.0 CG A:LYS1150 4.5 55.7 1.0 CB A:GLU1167 4.5 57.0 1.0 OE2 A:GLU1167 4.6 56.1 1.0 CZ A:ARG1275 4.7 65.5 1.0 CD A:LYS1150 4.9 56.3 1.0 CG A:GLU1167 4.9 56.9 1.0 C21 A:3DK1501 4.9 65.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with 7-Azaindole Based Inhibitor


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 Human Anaplastic Lymphoma Kinase in Complex with 7-Azaindole Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1501 b:67.1 occ:1.00 F28 A:3DK1501 0.0 67.1 1.0 C27 A:3DK1501 1.3 66.8 1.0 C26 A:3DK1501 2.4 66.6 1.0 C22 A:3DK1501 2.4 66.2 1.0 C21 A:3DK1501 2.9 65.6 1.0 N17 A:3DK1501 3.1 64.8 1.0 C16 A:3DK1501 3.1 64.3 1.0 CD1 A:ILE1171 3.2 52.9 1.0 CD1 A:LEU1196 3.3 50.2 1.0 C25 A:3DK1501 3.6 66.5 1.0 C23 A:3DK1501 3.6 66.5 1.0 OE2 A:GLU1167 3.8 56.1 1.0 O A:GLY1269 3.8 51.3 1.0 CD2 A:LEU1196 3.9 49.9 1.0 C24 A:3DK1501 4.1 66.8 1.0 CG A:LEU1196 4.2 49.9 1.0 N18 A:3DK1501 4.2 64.6 1.0 C10 A:3DK1501 4.2 63.6 1.0 CD A:GLU1167 4.5 56.7 1.0 CG1 A:ILE1171 4.7 52.6 1.0 C19 A:3DK1501 4.8 64.2 1.0

V.R.Gummadi, S.Rajagopalan, C.Y.Looi, M.Paydar, G.A.Renukappa, B.R.Ainan, N.R.Krishnamurthy, S.K.Panigrahi, K.Mahasweta, S.Raghuramachandran, M.Rajappa, A.Ramanathan, A.Lakshminarasimhan, M.Ramachandra, P.F.Wong, M.R.Mustafa, S.Nanduri, S.Hosahalli. Discovery of 7-Azaindole Based Anaplastic Lymphoma Kinase (Alk) Inhibitors: Wild Type and Mutant (L1196M) Active Compounds with Unique Binding Mode Bioorg.Med.Chem.Lett. V. 23 4911 2013.
ISSN: ISSN 0960-894X
PubMed: 23880539
DOI: 10.1016/J.BMCL.2013.06.071