Atomistry » Fluorine » PDB 4zga-4zzi » 4zji
Atomistry »
  Fluorine »
    PDB 4zga-4zzi »
      4zji »

Fluorine in PDB 4zji: PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine

Enzymatic activity of PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine

All present enzymatic activity of PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine:
2.7.11.1;

Protein crystallography data

The structure of PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine, PDB code: 4zji was solved by S.Gutmann, G.Rummel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 81.81 / 1.99
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 110.520, 115.060, 116.360, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 22

Other elements in 4zji:

The structure of PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms
Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine (pdb code 4zji). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine, PDB code: 4zji:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4zji

Go back to Fluorine Binding Sites List in 4zji
Fluorine binding site 1 out of 4 in the PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:23.1
occ:1.00
F A:4OQ601 0.0 23.1 1.0
C5 A:4OQ601 1.4 25.6 1.0
C6 A:4OQ601 2.3 23.9 1.0
C4 A:4OQ601 2.3 23.3 1.0
NE2 A:HIS387 3.1 19.4 1.0
CD2 A:HIS387 3.1 19.1 1.0
C A:THR406 3.2 20.7 1.0
O A:THR406 3.3 19.7 1.0
CG A:LEU405 3.5 23.3 1.0
C3 A:4OQ601 3.6 21.8 1.0
C7 A:4OQ601 3.6 23.6 1.0
N A:ASP407 3.6 18.0 1.0
CB A:ASP407 3.7 19.7 1.0
CA A:THR406 3.7 17.5 1.0
N A:THR406 3.8 17.9 1.0
O A:LEU405 3.9 20.8 1.0
C A:LEU405 3.9 22.0 1.0
CD2 A:LEU405 4.0 22.5 1.0
C2 A:4OQ601 4.1 21.6 1.0
CA A:ASP407 4.1 18.3 1.0
CB A:LEU405 4.3 18.7 1.0
CD1 A:LEU405 4.3 23.4 1.0
CD1 A:LEU380 4.4 20.1 1.0
CE1 A:HIS387 4.4 19.1 1.0
CG A:HIS387 4.4 18.7 1.0
N1 A:4OQ601 4.7 23.7 1.0
CA A:LEU405 4.8 18.5 1.0
O A:HOH861 4.8 23.8 1.0
CG A:ASP407 4.9 21.9 1.0
CG2 A:ILE327 5.0 19.1 1.0

Fluorine binding site 2 out of 4 in 4zji

Go back to Fluorine Binding Sites List in 4zji
Fluorine binding site 2 out of 4 in the PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:30.4
occ:1.00
F B:4OQ601 0.0 30.4 1.0
C5 B:4OQ601 1.4 30.4 1.0
C6 B:4OQ601 2.3 29.7 1.0
C4 B:4OQ601 2.4 28.9 1.0
NE2 B:HIS387 3.1 22.5 1.0
CD2 B:HIS387 3.1 22.8 1.0
C B:THR406 3.2 25.5 1.0
O B:THR406 3.3 24.7 1.0
N B:ASP407 3.6 21.6 1.0
CG B:LEU405 3.6 28.4 1.0
C3 B:4OQ601 3.6 28.9 1.0
C7 B:4OQ601 3.6 30.5 1.0
CB B:ASP407 3.6 24.0 1.0
CA B:THR406 3.7 23.2 1.0
N B:THR406 3.9 23.1 1.0
O B:LEU405 3.9 26.2 1.0
C B:LEU405 3.9 26.7 1.0
CD2 B:LEU405 4.1 27.7 1.0
CA B:ASP407 4.1 22.1 1.0
C2 B:4OQ601 4.1 29.6 1.0
CD1 B:LEU380 4.4 24.5 1.0
CE1 B:HIS387 4.4 21.8 1.0
CD1 B:LEU405 4.4 27.6 1.0
CB B:LEU405 4.4 23.7 1.0
CG B:HIS387 4.4 21.9 1.0
N1 B:4OQ601 4.7 29.0 1.0
O B:HOH826 4.8 29.0 1.0
CA B:LEU405 4.8 23.4 1.0
CG B:ASP407 4.9 26.3 1.0
CG2 B:ILE327 5.0 28.6 1.0

Fluorine binding site 3 out of 4 in 4zji

Go back to Fluorine Binding Sites List in 4zji
Fluorine binding site 3 out of 4 in the PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F601

b:28.7
occ:1.00
F C:4OQ601 0.0 28.7 1.0
C5 C:4OQ601 1.4 29.2 1.0
C4 C:4OQ601 2.3 29.1 1.0
C6 C:4OQ601 2.3 28.0 1.0
NE2 C:HIS387 3.1 25.5 1.0
CD2 C:HIS387 3.1 25.8 1.0
O C:THR406 3.2 25.2 1.0
C C:THR406 3.2 26.8 1.0
CG C:LEU405 3.6 28.0 1.0
C3 C:4OQ601 3.6 27.4 1.0
N C:ASP407 3.6 27.0 1.0
C7 C:4OQ601 3.6 31.2 1.0
CA C:THR406 3.8 23.4 1.0
CB C:ASP407 3.8 30.6 1.0
O C:LEU405 3.9 25.0 1.0
N C:THR406 3.9 22.7 1.0
C C:LEU405 3.9 26.7 1.0
CD2 C:LEU405 4.0 28.0 1.0
C2 C:4OQ601 4.1 28.0 1.0
CA C:ASP407 4.1 28.4 1.0
CD1 C:LEU380 4.3 25.4 1.0
CE1 C:HIS387 4.4 25.2 1.0
CB C:LEU405 4.4 23.4 1.0
CD1 C:LEU405 4.4 27.9 1.0
CG C:HIS387 4.4 24.4 1.0
N1 C:4OQ601 4.7 30.6 1.0
CA C:LEU405 4.8 22.9 1.0
O C:HOH825 4.8 34.8 1.0
CG2 C:ILE327 4.9 24.9 1.0
CG C:ASP407 4.9 40.1 1.0

Fluorine binding site 4 out of 4 in 4zji

Go back to Fluorine Binding Sites List in 4zji
Fluorine binding site 4 out of 4 in the PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F601

b:26.8
occ:1.00
F D:4OQ601 0.0 26.8 1.0
C5 D:4OQ601 1.4 27.1 1.0
C4 D:4OQ601 2.3 26.6 1.0
C6 D:4OQ601 2.3 25.1 1.0
CD2 D:HIS387 3.1 25.4 1.0
NE2 D:HIS387 3.1 25.0 1.0
O D:THR406 3.3 22.7 1.0
C D:THR406 3.3 26.4 1.0
CG D:LEU405 3.6 24.0 1.0
C3 D:4OQ601 3.6 26.3 1.0
C7 D:4OQ601 3.6 27.6 1.0
N D:ASP407 3.7 26.0 1.0
CB D:ASP407 3.7 29.2 1.0
CA D:THR406 3.8 23.3 1.0
O D:LEU405 4.0 23.3 1.0
N D:THR406 4.0 22.8 1.0
CD2 D:LEU405 4.0 24.3 1.0
C D:LEU405 4.0 24.9 1.0
C2 D:4OQ601 4.1 25.6 1.0
CD1 D:LEU380 4.2 18.2 1.0
CA D:ASP407 4.2 27.0 1.0
CE1 D:HIS387 4.4 24.7 1.0
CB D:LEU405 4.4 20.0 1.0
CG D:HIS387 4.4 24.1 1.0
CD1 D:LEU405 4.4 23.2 1.0
N1 D:4OQ601 4.7 26.1 1.0
CG2 D:ILE327 4.8 20.7 1.0
CA D:LEU405 4.9 20.1 1.0
CG D:ASP407 4.9 36.4 1.0
O D:HOH851 4.9 31.3 1.0

Reference:

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
Page generated: Thu Aug 1 07:18:20 2024

Last articles

Na in 4HU7
Na in 4HTK
Na in 4HMK
Na in 4HR0
Na in 4HQX
Na in 4HRY
Na in 4HLS
Na in 4HQU
Na in 4HQO
Na in 4HMM
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy