Fluorine in PDB 4zlo: Serine/Threonine-Protein Kinase PAK1 Complexed with A Dibenzodiazepine: Identification of An Allosteric Site on PAK1

All present enzymatic activity of Serine/Threonine-Protein Kinase PAK1 Complexed with A Dibenzodiazepine: Identification of An Allosteric Site on PAK1:
2.7.11.1;

The structure of Serine/Threonine-Protein Kinase PAK1 Complexed with A Dibenzodiazepine: Identification of An Allosteric Site on PAK1, PDB code: 4zlo was solved by C.R.Bellamacina, D.E.Bussiere, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.31 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.514, 79.340, 65.789, 90.00, 108.11, 90.00
R / Rfree (%)	19.5 / 22.2

The binding sites of Fluorine atom in the Serine/Threonine-Protein Kinase PAK1 Complexed with A Dibenzodiazepine: Identification of An Allosteric Site on PAK1 (pdb code 4zlo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Serine/Threonine-Protein Kinase PAK1 Complexed with A Dibenzodiazepine: Identification of An Allosteric Site on PAK1, PDB code: 4zlo:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Serine/Threonine-Protein Kinase PAK1 Complexed with A Dibenzodiazepine: Identification of An Allosteric Site on PAK1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Serine/Threonine-Protein Kinase PAK1 Complexed with A Dibenzodiazepine: Identification of An Allosteric Site on PAK1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:55.1 occ:1.00 F1 A:4PV601 0.0 55.1 1.0 C15 A:4PV601 1.4 54.0 1.0 C16 A:4PV601 2.3 55.7 1.0 C14 A:4PV601 2.3 51.3 1.0 CG1 A:VAL318 3.2 53.2 1.0 CB A:ASN383 3.5 42.8 1.0 CG A:ASN383 3.5 63.7 1.0 CB A:ASN322 3.6 52.1 1.0 C13 A:4PV601 3.6 52.7 1.0 C17 A:4PV601 3.6 54.6 1.0 ND2 A:ASN383 3.7 52.6 1.0 CG A:ASN322 4.1 63.7 1.0 C12 A:4PV601 4.1 53.1 1.0 OD1 A:ASN383 4.1 63.5 1.0 OD1 A:ASN322 4.2 55.7 1.0 CZ A:PHE379 4.2 42.4 1.0 CE2 A:PHE379 4.2 43.5 1.0 O A:VAL318 4.4 53.8 1.0 C A:VAL318 4.6 54.2 1.0 CB A:VAL318 4.6 55.1 1.0 CG2 A:VAL385 4.7 53.3 1.0 O A:ASN322 4.8 55.2 1.0 CD2 A:LEU380 4.8 40.9 1.0 C5 A:4PV601 4.9 57.1 1.0 CA A:ASN322 4.9 54.1 1.0 CA A:ASN383 5.0 49.5 1.0

Fluorine binding site 2 out of 2 in the Serine/Threonine-Protein Kinase PAK1 Complexed with A Dibenzodiazepine: Identification of An Allosteric Site on PAK1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Serine/Threonine-Protein Kinase PAK1 Complexed with A Dibenzodiazepine: Identification of An Allosteric Site on PAK1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:47.4 occ:1.00 F A:4PV601 0.0 47.4 1.0 C8 A:4PV601 1.4 48.9 1.0 C7 A:4PV601 2.3 49.2 1.0 C9 A:4PV601 2.3 49.6 1.0 CD2 A:HIS387 3.1 41.4 1.0 NE2 A:HIS387 3.2 40.7 1.0 O A:THR406 3.3 50.7 1.0 C A:THR406 3.5 52.7 1.0 CG A:LEU405 3.5 44.5 1.0 C10 A:4PV601 3.6 50.8 1.0 C6 A:4PV601 3.6 51.8 1.0 CA A:THR406 3.9 44.3 1.0 O A:LEU405 3.9 42.9 1.0 C A:LEU405 3.9 43.6 1.0 N A:THR406 3.9 42.8 1.0 CD2 A:LEU405 4.0 44.9 1.0 CB A:ASP407 4.0 60.8 1.0 N A:ASP407 4.1 55.3 1.0 C11 A:4PV601 4.1 52.0 1.0 CD1 A:LEU380 4.2 40.7 1.0 CB A:LEU405 4.3 39.3 1.0 CD1 A:LEU405 4.4 44.1 1.0 CG A:HIS387 4.4 40.1 1.0 CE1 A:HIS387 4.5 40.7 1.0 CA A:ASP407 4.6 58.0 1.0 CG2 A:ILE327 4.6 36.7 1.0 CG A:ASP407 4.7 73.4 1.0 N2 A:4PV601 4.7 54.8 1.0 C3 A:GOL602 4.8 72.0 1.0 CA A:LEU405 4.8 38.9 1.0 OD2 A:ASP407 4.8 78.5 1.0 O3 A:GOL602 4.8 67.6 1.0

A.S.Karpov, P.Amiri, C.Bellamacina, M.H.Bellance, W.Breitenstein, D.Daniel, R.Denay, D.Fabbro, C.Fernandez, I.Galuba, S.Guerro-Lagasse, S.Gutmann, L.Hinh, W.Jahnke, J.Klopp, A.Lai, M.K.Lindvall, S.Ma, H.Mobitz, S.Pecchi, G.Rummel, K.Shoemaker, J.Trappe, C.Voliva, S.W.Cowan-Jacob, A.L.Marzinzik. Optimization of A Dibenzodiazepine Hit to A Potent and Selective Allosteric PAK1 Inhibitor. Acs Med.Chem.Lett. V. 6 776 2015.
ISSN: ISSN 1948-5875
PubMed: 26191365
DOI: 10.1021/ACSMEDCHEMLETT.5B00102