Fluorine in PDB 7o2b: X-Ray Structure of SMYD3 in Complex with Benzodiazepine-Type Inhibitor 6

Enzymatic activity of X-Ray Structure of SMYD3 in Complex with Benzodiazepine-Type Inhibitor 6

All present enzymatic activity of X-Ray Structure of SMYD3 in Complex with Benzodiazepine-Type Inhibitor 6:
2.1.1.354;

Protein crystallography data

The structure of X-Ray Structure of SMYD3 in Complex with Benzodiazepine-Type Inhibitor 6, PDB code: 7o2b was solved by H.Steuber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.40 / 2.03
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.024, 66.171, 107.471, 90, 90, 90
R / Rfree (%) 20.4 / 25.8

Other elements in 7o2b:

The structure of X-Ray Structure of SMYD3 in Complex with Benzodiazepine-Type Inhibitor 6 also contains other interesting chemical elements:

Zinc (Zn) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Structure of SMYD3 in Complex with Benzodiazepine-Type Inhibitor 6 (pdb code 7o2b). 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 X-Ray Structure of SMYD3 in Complex with Benzodiazepine-Type Inhibitor 6, PDB code: 7o2b:

Fluorine binding site 1 out of 1 in 7o2b

Go back to Fluorine Binding Sites List in 7o2b
Fluorine binding site 1 out of 1 in the X-Ray Structure of SMYD3 in Complex with Benzodiazepine-Type Inhibitor 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of SMYD3 in Complex with Benzodiazepine-Type Inhibitor 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:33.7
occ:1.00
 F29 A:UZQ1001 0.0 33.7 1.0
C28 A:UZQ1001 1.3 30.9 1.0
C27 A:UZQ1001 2.3 32.4 1.0
C23 A:UZQ1001 2.4 28.7 1.0
C21 A:UZQ1001 2.9 24.1 1.0
C3 A:UZQ1001 3.1 21.2 1.0
C2 A:UZQ1001 3.1 20.8 1.0
SG A:CYS186 3.1 19.3 1.0
N14 A:UZQ1001 3.2 22.7 1.0
N18 A:UZQ1001 3.3 21.2 1.0
CG2 A:THR184 3.3 16.7 1.0
C26 A:UZQ1001 3.6 32.9 1.0
CB A:THR184 3.6 16.5 1.0
C24 A:UZQ1001 3.6 29.3 1.0
O22 A:UZQ1001 3.8 26.2 1.0
C4 A:UZQ1001 3.8 22.2 1.0
C1 A:UZQ1001 3.8 21.1 1.0
C25 A:UZQ1001 4.0 34.8 1.0
C15 A:UZQ1001 4.1 21.6 1.0
O A:THR184 4.1 14.4 1.0
CG A:GLU192 4.2 28.2 1.0
OE2 A:GLU192 4.3 32.6 1.0
C6 A:UZQ1001 4.4 21.7 1.0
C17 A:UZQ1001 4.4 22.4 1.0
C5 A:UZQ1001 4.4 20.7 1.0
OG1 A:THR184 4.5 18.4 1.0
C A:THR184 4.5 14.7 1.0
CD A:GLU192 4.6 35.1 1.0
O19 A:UZQ1001 4.6 22.2 1.0
CA A:THR184 4.7 15.4 1.0
CB A:CYS186 4.8 17.4 1.0
C16 A:UZQ1001 4.8 20.9 1.0

Reference:

S.Gradl, H.Steuber, J.Weiske, M.M.Szewczyk, N.Schmees, S.Siegel, D.Stoeckigt, C.D.Christ, F.Li, S.Organ, M.Abbey, S.Kennedy, I.Chau, V.Trush, D.Barsyte-Lovejoy, P.J.Brown, M.Vedadi, C.Arrowsmith, M.Husemann, V.Badock, M.Bauser, A.Haegebarth, I.V.Hartung, C.Stresemann. Discovery of the SMYD3 Inhibitor Bay-6035 Using Thermal Shift Assay (Tsa)-Based High-Throughput Screening. Slas Discov 19409 2021.
ISSN: ISSN 2472-5560
PubMed: 34154424
DOI: 10.1177/24725552211019409
Page generated: Fri Aug 2 10:29:18 2024

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