Fluorine in PDB 7ore: Crystal Structure of JNK3 in Complex with Light-Activated Covalent Inhibitor Mr-II-249 with Both Non-Covalent and Covalent Binding Modes (Compound 4)

Enzymatic activity of Crystal Structure of JNK3 in Complex with Light-Activated Covalent Inhibitor Mr-II-249 with Both Non-Covalent and Covalent Binding Modes (Compound 4)

All present enzymatic activity of Crystal Structure of JNK3 in Complex with Light-Activated Covalent Inhibitor Mr-II-249 with Both Non-Covalent and Covalent Binding Modes (Compound 4):
2.7.11.24;

Protein crystallography data

The structure of Crystal Structure of JNK3 in Complex with Light-Activated Covalent Inhibitor Mr-II-249 with Both Non-Covalent and Covalent Binding Modes (Compound 4), PDB code: 7ore was solved by A.Chaikuad, M.Reynders, D.Trauner, S.Knapp, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.65 / 2.18
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.868, 71.059, 107.456, 90, 90, 90
R / Rfree (%) 21.6 / 27.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of JNK3 in Complex with Light-Activated Covalent Inhibitor Mr-II-249 with Both Non-Covalent and Covalent Binding Modes (Compound 4) (pdb code 7ore). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of JNK3 in Complex with Light-Activated Covalent Inhibitor Mr-II-249 with Both Non-Covalent and Covalent Binding Modes (Compound 4), PDB code: 7ore:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7ore

Go back to Fluorine Binding Sites List in 7ore
Fluorine binding site 1 out of 3 in the Crystal Structure of JNK3 in Complex with Light-Activated Covalent Inhibitor Mr-II-249 with Both Non-Covalent and Covalent Binding Modes (Compound 4)


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 JNK3 in Complex with Light-Activated Covalent Inhibitor Mr-II-249 with Both Non-Covalent and Covalent Binding Modes (Compound 4) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:41.3
occ:0.50
 F A:0EI501 0.0 41.3 0.5
F A:0EI502 0.1 48.1 0.2
F A:0EI502 0.1 40.3 0.3
C23 A:0EI502 1.3 40.2 0.3
C23 A:0EI501 1.4 41.1 0.5
C23 A:0EI502 1.4 48.0 0.2
C24 A:0EI502 2.3 39.7 0.3
C22 A:0EI502 2.3 48.3 0.2
C24 A:0EI501 2.3 41.5 0.5
C22 A:0EI501 2.3 40.3 0.5
C22 A:0EI502 2.4 40.4 0.3
C24 A:0EI502 2.4 47.7 0.2
C A:LEU144 3.2 36.8 1.0
O A:LEU144 3.3 38.8 1.0
CB A:LEU144 3.3 37.4 1.0
N A:VAL145 3.4 36.5 1.0
C A:VAL145 3.5 37.5 1.0
N A:MET146 3.5 38.5 1.0
C25 A:0EI502 3.6 39.9 0.3
C25 A:0EI501 3.6 41.7 0.5
C21 A:0EI501 3.6 40.7 0.5
C21 A:0EI502 3.6 48.6 0.2
C21 A:0EI502 3.6 40.5 0.3
C25 A:0EI502 3.6 48.0 0.2
CA A:VAL145 3.7 37.4 1.0
CG A:MET146 3.8 40.7 1.0
CB A:MET146 3.8 40.1 1.0
CA A:LEU144 3.9 36.7 1.0
O A:VAL145 3.9 35.7 1.0
CD2 A:LEU126 4.0 45.5 1.0
C20 A:0EI502 4.1 40.2 0.3
C20 A:0EI501 4.1 41.4 0.5
C20 A:0EI502 4.1 48.4 0.2
O A:ALA91 4.2 34.6 1.0
SD A:MET146 4.2 43.8 1.0
CA A:MET146 4.3 39.6 1.0
CD1 A:ILE124 4.6 40.3 1.0
CB A:LYS93 4.6 46.2 1.0
CG A:LEU144 4.7 38.4 1.0
N A:LYS93 4.7 39.1 1.0
CD1 A:LEU144 4.9 40.1 1.0

Fluorine binding site 2 out of 3 in 7ore

Go back to Fluorine Binding Sites List in 7ore
Fluorine binding site 2 out of 3 in the Crystal Structure of JNK3 in Complex with Light-Activated Covalent Inhibitor Mr-II-249 with Both Non-Covalent and Covalent Binding Modes (Compound 4)


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 JNK3 in Complex with Light-Activated Covalent Inhibitor Mr-II-249 with Both Non-Covalent and Covalent Binding Modes (Compound 4) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:40.3
occ:0.30
 F A:0EI502 0.0 40.3 0.3
F A:0EI501 0.1 41.3 0.5
F A:0EI502 0.2 48.1 0.2
C23 A:0EI502 1.4 40.2 0.3
C23 A:0EI501 1.4 41.1 0.5
C23 A:0EI502 1.4 48.0 0.2
C22 A:0EI502 2.3 48.3 0.2
C24 A:0EI501 2.3 41.5 0.5
C22 A:0EI502 2.3 40.4 0.3
C24 A:0EI502 2.3 39.7 0.3
C22 A:0EI501 2.4 40.3 0.5
C24 A:0EI502 2.5 47.7 0.2
C A:LEU144 3.2 36.8 1.0
CB A:LEU144 3.3 37.4 1.0
O A:LEU144 3.4 38.8 1.0
N A:VAL145 3.4 36.5 1.0
C A:VAL145 3.5 37.5 1.0
N A:MET146 3.6 38.5 1.0
C25 A:0EI501 3.6 41.7 0.5
C21 A:0EI502 3.6 48.6 0.2
C21 A:0EI502 3.6 40.5 0.3
C25 A:0EI502 3.6 39.9 0.3
C21 A:0EI501 3.7 40.7 0.5
C25 A:0EI502 3.7 48.0 0.2
CB A:MET146 3.8 40.1 1.0
CG A:MET146 3.8 40.7 1.0
CA A:VAL145 3.8 37.4 1.0
CA A:LEU144 3.9 36.7 1.0
O A:VAL145 3.9 35.7 1.0
CD2 A:LEU126 3.9 45.5 1.0
C20 A:0EI502 4.1 40.2 0.3
C20 A:0EI501 4.1 41.4 0.5
C20 A:0EI502 4.2 48.4 0.2
SD A:MET146 4.2 43.8 1.0
CA A:MET146 4.3 39.6 1.0
O A:ALA91 4.3 34.6 1.0
CD1 A:ILE124 4.5 40.3 1.0
CB A:LYS93 4.6 46.2 1.0
CG A:LEU144 4.6 38.4 1.0
N A:LYS93 4.8 39.1 1.0
CD1 A:LEU144 4.8 40.1 1.0

Fluorine binding site 3 out of 3 in 7ore

Go back to Fluorine Binding Sites List in 7ore
Fluorine binding site 3 out of 3 in the Crystal Structure of JNK3 in Complex with Light-Activated Covalent Inhibitor Mr-II-249 with Both Non-Covalent and Covalent Binding Modes (Compound 4)


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 JNK3 in Complex with Light-Activated Covalent Inhibitor Mr-II-249 with Both Non-Covalent and Covalent Binding Modes (Compound 4) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:48.1
occ:0.20
 F A:0EI502 0.0 48.1 0.2
F A:0EI501 0.1 41.3 0.5
F A:0EI502 0.2 40.3 0.3
C23 A:0EI502 1.3 40.2 0.3
C23 A:0EI501 1.3 41.1 0.5
C23 A:0EI502 1.4 48.0 0.2
C24 A:0EI502 2.2 39.7 0.3
C22 A:0EI501 2.3 40.3 0.5
C22 A:0EI502 2.3 48.3 0.2
C24 A:0EI502 2.3 47.7 0.2
C24 A:0EI501 2.4 41.5 0.5
C22 A:0EI502 2.4 40.4 0.3
C A:LEU144 3.2 36.8 1.0
O A:LEU144 3.3 38.8 1.0
CB A:LEU144 3.4 37.4 1.0
N A:VAL145 3.4 36.5 1.0
C A:VAL145 3.4 37.5 1.0
N A:MET146 3.5 38.5 1.0
C25 A:0EI502 3.5 39.9 0.3
C21 A:0EI501 3.6 40.7 0.5
C25 A:0EI501 3.6 41.7 0.5
C21 A:0EI502 3.6 48.6 0.2
C25 A:0EI502 3.6 48.0 0.2
C21 A:0EI502 3.6 40.5 0.3
CA A:VAL145 3.7 37.4 1.0
CG A:MET146 3.7 40.7 1.0
CB A:MET146 3.7 40.1 1.0
O A:VAL145 3.9 35.7 1.0
CA A:LEU144 3.9 36.7 1.0
CD2 A:LEU126 4.0 45.5 1.0
C20 A:0EI502 4.1 40.2 0.3
C20 A:0EI501 4.1 41.4 0.5
C20 A:0EI502 4.1 48.4 0.2
O A:ALA91 4.2 34.6 1.0
SD A:MET146 4.2 43.8 1.0
CA A:MET146 4.2 39.6 1.0
CB A:LYS93 4.6 46.2 1.0
CD1 A:ILE124 4.6 40.3 1.0
N A:LYS93 4.7 39.1 1.0
CG A:LEU144 4.7 38.4 1.0
CD1 A:LEU144 4.9 40.1 1.0
C A:ALA91 5.0 36.3 1.0

Reference:

M.Reynders, A.Chaikuad, B.T.Berger, K.Bauer, P.Koch, S.Laufer, S.Knapp, D.Trauner. Controlling the Covalent Reactivity of A Kinase Inhibitor with Light. Angew Chem Int Ed Engl 2021.
ISSN: ESSN 1521-3773
PubMed: 34081840
DOI: 10.1002/ANIE.202103767
Page generated: Fri Aug 2 10:48:23 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy