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Fluorine in PDB 3zc6: Crystal Structure of JAK3 Kinase Domain in Complex with An Indazole Substituted Pyrrolopyrazine Inhibitor

Enzymatic activity of Crystal Structure of JAK3 Kinase Domain in Complex with An Indazole Substituted Pyrrolopyrazine Inhibitor

All present enzymatic activity of Crystal Structure of JAK3 Kinase Domain in Complex with An Indazole Substituted Pyrrolopyrazine Inhibitor:
2.7.1.112; 2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of JAK3 Kinase Domain in Complex with An Indazole Substituted Pyrrolopyrazine Inhibitor, PDB code: 3zc6 was solved by A.Kuglstatter, A.Jestel, S.Nagel, J.Boettcher, M.Blaesse, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 104.89 / 2.42
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 57.170, 117.725, 105.831, 90.00, 97.66, 90.00
R / Rfree (%) 19.13 / 25.385

Other elements in 3zc6:

The structure of Crystal Structure of JAK3 Kinase Domain in Complex with An Indazole Substituted Pyrrolopyrazine Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of JAK3 Kinase Domain in Complex with An Indazole Substituted Pyrrolopyrazine Inhibitor (pdb code 3zc6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of JAK3 Kinase Domain in Complex with An Indazole Substituted Pyrrolopyrazine Inhibitor, PDB code: 3zc6:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3zc6

Go back to Fluorine Binding Sites List in 3zc6
Fluorine binding site 1 out of 4 in the Crystal Structure of JAK3 Kinase Domain in Complex with An Indazole Substituted Pyrrolopyrazine 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 JAK3 Kinase Domain in Complex with An Indazole Substituted Pyrrolopyrazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2103

b:49.1
occ:1.00
 F32 A:VFC2103 0.0 49.1 1.0
C29 A:VFC2103 1.3 38.3 1.0
C28 A:VFC2103 2.3 36.2 1.0
C27 A:VFC2103 2.4 34.3 1.0
O A:HOH3009 2.9 35.7 1.0
NH2 A:ARG911 3.5 65.7 1.0
OD2 A:ASP912 3.5 49.4 1.0
C25 A:VFC2103 3.6 37.7 1.0
C26 A:VFC2103 3.6 36.9 1.0
SG A:CYS909 3.8 40.5 1.0
O A:LEU828 3.9 41.6 1.0
O A:HOH3083 4.1 39.2 1.0
C24 A:VFC2103 4.1 29.9 1.0
O A:HOH3010 4.3 26.7 1.0
O A:HOH3053 4.3 28.6 1.0
CB A:CYS909 4.5 31.9 1.0
CG A:ASP912 4.6 49.4 1.0
CZ A:ARG911 4.6 65.4 1.0
N30 A:VFC2103 4.8 44.1 1.0
C A:LEU828 4.9 39.4 1.0
CA A:GLY829 4.9 40.9 1.0

Fluorine binding site 2 out of 4 in 3zc6

Go back to Fluorine Binding Sites List in 3zc6
Fluorine binding site 2 out of 4 in the Crystal Structure of JAK3 Kinase Domain in Complex with An Indazole Substituted Pyrrolopyrazine 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 JAK3 Kinase Domain in Complex with An Indazole Substituted Pyrrolopyrazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2103

b:46.6
occ:1.00
 F32 B:VFC2103 0.0 46.6 1.0
C29 B:VFC2103 1.3 42.6 1.0
C28 B:VFC2103 2.3 41.3 1.0
C27 B:VFC2103 2.3 40.5 1.0
O B:HOH3007 3.1 41.8 1.0
C25 B:VFC2103 3.6 36.7 1.0
C26 B:VFC2103 3.6 37.2 1.0
OD2 B:ASP912 3.7 56.7 1.0
O B:LEU828 3.8 39.9 1.0
NH2 B:ARG911 3.8 61.4 1.0
SG B:CYS909 3.8 39.0 1.0
C24 B:VFC2103 4.1 33.2 1.0
CB B:CYS909 4.5 34.8 1.0
O B:HOH3048 4.6 31.5 1.0
CG B:ASP912 4.7 48.8 1.0
N30 B:VFC2103 4.8 39.8 1.0
C B:LEU828 4.9 36.4 1.0
CZ B:ARG911 4.9 60.8 1.0

Fluorine binding site 3 out of 4 in 3zc6

Go back to Fluorine Binding Sites List in 3zc6
Fluorine binding site 3 out of 4 in the Crystal Structure of JAK3 Kinase Domain in Complex with An Indazole Substituted Pyrrolopyrazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of JAK3 Kinase Domain in Complex with An Indazole Substituted Pyrrolopyrazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F2103

b:44.3
occ:1.00
 F32 C:VFC2103 0.0 44.3 1.0
C29 C:VFC2103 1.3 43.4 1.0
C28 C:VFC2103 2.3 45.8 1.0
C27 C:VFC2103 2.4 39.9 1.0
NH2 C:ARG911 3.1 59.5 1.0
OD2 C:ASP912 3.6 64.1 1.0
C25 C:VFC2103 3.6 40.8 1.0
C26 C:VFC2103 3.6 43.4 1.0
SG C:CYS909 3.6 48.5 1.0
O C:LEU828 3.8 47.4 1.0
C24 C:VFC2103 4.1 41.9 1.0
O C:HOH3038 4.3 35.1 1.0
CZ C:ARG911 4.3 57.1 1.0
CB C:CYS909 4.4 39.9 1.0
CG C:ASP912 4.7 59.0 1.0
N30 C:VFC2103 4.8 40.7 1.0
C C:LEU828 4.9 44.1 1.0
NH1 C:ARG911 5.0 57.2 1.0
CA C:GLY829 5.0 47.4 1.0

Fluorine binding site 4 out of 4 in 3zc6

Go back to Fluorine Binding Sites List in 3zc6
Fluorine binding site 4 out of 4 in the Crystal Structure of JAK3 Kinase Domain in Complex with An Indazole Substituted Pyrrolopyrazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of JAK3 Kinase Domain in Complex with An Indazole Substituted Pyrrolopyrazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F2103

b:48.3
occ:1.00
 F32 D:VFC2103 0.0 48.3 1.0
C29 D:VFC2103 1.3 45.7 1.0
C27 D:VFC2103 2.4 41.5 1.0
C28 D:VFC2103 2.4 44.8 1.0
C25 D:VFC2103 3.6 40.5 1.0
C26 D:VFC2103 3.6 44.8 1.0
NH2 D:ARG911 3.7 63.4 1.0
O D:LEU828 3.7 47.5 1.0
SG D:CYS909 3.8 42.7 1.0
OD2 D:ASP912 3.9 64.1 1.0
C24 D:VFC2103 4.1 40.7 1.0
O D:HOH3035 4.5 20.9 1.0
CB D:CYS909 4.5 38.2 1.0
C D:LEU828 4.8 42.9 1.0
N30 D:VFC2103 4.8 41.5 1.0
CG D:ASP912 4.8 57.2 1.0
CZ D:ARG911 4.8 61.6 1.0
CA D:GLY829 4.9 45.0 1.0

Reference:

S.M.Lynch, J.Devicente, J.C.Hermann, S.Jaime-Figueroa, S.Jin, A.Kuglstatter, H.Li, A.Lovey, J.Menke, L.Niu, V.Patel, D.Roy, M.Soth, S.Steiner, P.Tivitmahaisoon, M.D.Vu, C.Yee. Strategic Use of Conformational Bias and Structure Based Design to Identify Potent JAK3 Inhibitors with Improved Selectivity Against the Jak Family and the Kinome. Bioorg.Med.Chem.Lett. V. 23 2793 2013.
ISSN: ISSN 0960-894X
PubMed: 23540648
DOI: 10.1016/J.BMCL.2013.02.012
Page generated: Wed Jul 31 23:41:27 2024

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