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Atomistry » Fluorine » PDB 4zga-4zzi » 4zjj | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Atomistry » Fluorine » PDB 4zga-4zzi » 4zjj » |
Fluorine in PDB 4zjj: PAK1 in Complex with (S)-N-(Tert-Butyl)-3-((2-Chloro-5-Ethyl-8-Fluoro- Dibenzodiazepin-11-Yl)Amino)Pyrrolidine-1-CarboxamideEnzymatic activity of PAK1 in Complex with (S)-N-(Tert-Butyl)-3-((2-Chloro-5-Ethyl-8-Fluoro- Dibenzodiazepin-11-Yl)Amino)Pyrrolidine-1-Carboxamide
All present enzymatic activity of PAK1 in Complex with (S)-N-(Tert-Butyl)-3-((2-Chloro-5-Ethyl-8-Fluoro- Dibenzodiazepin-11-Yl)Amino)Pyrrolidine-1-Carboxamide:
2.7.11.1; Protein crystallography data
The structure of PAK1 in Complex with (S)-N-(Tert-Butyl)-3-((2-Chloro-5-Ethyl-8-Fluoro- Dibenzodiazepin-11-Yl)Amino)Pyrrolidine-1-Carboxamide, PDB code: 4zjj
was solved by
S.Gutmann,
G.Rummel,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Other elements in 4zjj:
The structure of PAK1 in Complex with (S)-N-(Tert-Butyl)-3-((2-Chloro-5-Ethyl-8-Fluoro- Dibenzodiazepin-11-Yl)Amino)Pyrrolidine-1-Carboxamide also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the PAK1 in Complex with (S)-N-(Tert-Butyl)-3-((2-Chloro-5-Ethyl-8-Fluoro- Dibenzodiazepin-11-Yl)Amino)Pyrrolidine-1-Carboxamide
(pdb code 4zjj). 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 (S)-N-(Tert-Butyl)-3-((2-Chloro-5-Ethyl-8-Fluoro- Dibenzodiazepin-11-Yl)Amino)Pyrrolidine-1-Carboxamide, PDB code: 4zjj: Jump to Fluorine binding site number: 1; 2; 3; 4; Fluorine binding site 1 out of 4 in 4zjjGo back to Fluorine Binding Sites List in 4zjj
Fluorine binding site 1 out
of 4 in the PAK1 in Complex with (S)-N-(Tert-Butyl)-3-((2-Chloro-5-Ethyl-8-Fluoro- Dibenzodiazepin-11-Yl)Amino)Pyrrolidine-1-Carboxamide
Mono view Stereo pair view
Fluorine binding site 2 out of 4 in 4zjjGo back to Fluorine Binding Sites List in 4zjj
Fluorine binding site 2 out
of 4 in the PAK1 in Complex with (S)-N-(Tert-Butyl)-3-((2-Chloro-5-Ethyl-8-Fluoro- Dibenzodiazepin-11-Yl)Amino)Pyrrolidine-1-Carboxamide
Mono view Stereo pair view
Fluorine binding site 3 out of 4 in 4zjjGo back to Fluorine Binding Sites List in 4zjj
Fluorine binding site 3 out
of 4 in the PAK1 in Complex with (S)-N-(Tert-Butyl)-3-((2-Chloro-5-Ethyl-8-Fluoro- Dibenzodiazepin-11-Yl)Amino)Pyrrolidine-1-Carboxamide
Mono view Stereo pair view
Fluorine binding site 4 out of 4 in 4zjjGo back to Fluorine Binding Sites List in 4zjj
Fluorine binding site 4 out
of 4 in the PAK1 in Complex with (S)-N-(Tert-Butyl)-3-((2-Chloro-5-Ethyl-8-Fluoro- Dibenzodiazepin-11-Yl)Amino)Pyrrolidine-1-Carboxamide
Mono view Stereo pair view
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.
Page generated: Thu Aug 1 07:18:20 2024
ISSN: ISSN 1948-5875 PubMed: 26191365 DOI: 10.1021/ACSMEDCHEMLETT.5B00102 |
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