Fluorine in PDB 8efj: A Structural Study of Selectivity Mechanisms For JNK3 and P38 Alpha with Indazole Scaffold Probing Compounds

Enzymatic activity of A Structural Study of Selectivity Mechanisms For JNK3 and P38 Alpha with Indazole Scaffold Probing Compounds

All present enzymatic activity of A Structural Study of Selectivity Mechanisms For JNK3 and P38 Alpha with Indazole Scaffold Probing Compounds:
2.7.11.24;

Protein crystallography data

The structure of A Structural Study of Selectivity Mechanisms For JNK3 and P38 Alpha with Indazole Scaffold Probing Compounds, PDB code: 8efj was solved by H.Park, Y.Feng, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.88 / 2.31
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.18, 70.44, 77, 90, 90, 90
R / Rfree (%) 18.9 / 22.3

Other elements in 8efj:

The structure of A Structural Study of Selectivity Mechanisms For JNK3 and P38 Alpha with Indazole Scaffold Probing Compounds also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the A Structural Study of Selectivity Mechanisms For JNK3 and P38 Alpha with Indazole Scaffold Probing Compounds (pdb code 8efj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the A Structural Study of Selectivity Mechanisms For JNK3 and P38 Alpha with Indazole Scaffold Probing Compounds, PDB code: 8efj:

Fluorine binding site 1 out of 1 in 8efj

Go back to Fluorine Binding Sites List in 8efj
Fluorine binding site 1 out of 1 in the A Structural Study of Selectivity Mechanisms For JNK3 and P38 Alpha with Indazole Scaffold Probing Compounds


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of A Structural Study of Selectivity Mechanisms For JNK3 and P38 Alpha with Indazole Scaffold Probing Compounds within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:18.2
occ:1.00
 F1 A:WHQ503 0.0 18.2 1.0
C14 A:WHQ503 1.4 21.8 1.0
C9 A:WHQ503 2.4 20.7 1.0
C13 A:WHQ503 2.5 25.2 1.0
H7 A:WHQ503 2.7 30.4 1.0
N3 A:WHQ503 2.8 18.9 1.0
C7 A:WHQ503 2.9 21.1 1.0
C8 A:WHQ503 3.1 21.5 1.0
H3 A:WHQ503 3.1 25.9 1.0
CB A:ALA51 3.3 19.4 1.0
H4 A:WHQ503 3.5 22.8 1.0
CG1 A:VAL38 3.6 28.0 1.0
C6 A:WHQ503 3.6 22.0 1.0
C A:ALA51 3.7 20.7 1.0
C12 A:WHQ503 3.7 22.7 1.0
C10 A:WHQ503 3.7 23.7 1.0
O A:ALA51 3.8 21.6 1.0
CB A:LYS53 3.8 24.4 1.0
CG2 A:VAL38 3.9 32.1 1.0
C3 A:WHQ503 4.0 20.4 1.0
N A:VAL52 4.0 18.9 1.0
H14 A:WHQ503 4.0 27.2 1.0
C A:VAL52 4.0 21.6 1.0
N A:LYS53 4.0 21.1 1.0
CA A:ALA51 4.1 19.1 1.0
C11 A:WHQ503 4.2 24.2 1.0
CG2 A:THR106 4.2 18.5 1.0
O A:VAL52 4.3 19.4 1.0
C20 A:WHQ503 4.3 22.5 1.0
CA A:LYS53 4.4 24.2 1.0
CB A:VAL38 4.4 36.6 1.0
C5 A:WHQ503 4.4 21.2 1.0
H6 A:WHQ503 4.5 27.3 1.0
CA A:VAL52 4.5 21.6 1.0
C2 A:WHQ503 4.5 20.7 1.0
H15 A:WHQ503 4.5 27.2 1.0
CG A:LYS53 4.9 21.5 1.0
C4 A:WHQ503 5.0 22.1 1.0
O A:LEU104 5.0 21.4 1.0

Reference:

H.Park, Y.Feng. A Structural Study of Selectivity Mechanisms For JNK3 and P38 Alpha with Indazole Scaffold Probing Compounds To Be Published.
Page generated: Fri Aug 2 18:05:45 2024

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