Fluorine in PDB 8juc: Identification of Small-Molecule Binding Sites of A Ubiquitin- Conjugating Enzyme-UBE2T Through Fragment-Based Screening

Enzymatic activity of Identification of Small-Molecule Binding Sites of A Ubiquitin- Conjugating Enzyme-UBE2T Through Fragment-Based Screening

All present enzymatic activity of Identification of Small-Molecule Binding Sites of A Ubiquitin- Conjugating Enzyme-UBE2T Through Fragment-Based Screening:
2.3.2.23;

Protein crystallography data

The structure of Identification of Small-Molecule Binding Sites of A Ubiquitin- Conjugating Enzyme-UBE2T Through Fragment-Based Screening, PDB code: 8juc was solved by J.Anantharajan, N.Baburajendran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.94 / 1.54
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 54.667, 54.667, 183.196, 90, 90, 90
R / Rfree (%) 21.8 / 23.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Identification of Small-Molecule Binding Sites of A Ubiquitin- Conjugating Enzyme-UBE2T Through Fragment-Based Screening (pdb code 8juc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Identification of Small-Molecule Binding Sites of A Ubiquitin- Conjugating Enzyme-UBE2T Through Fragment-Based Screening, PDB code: 8juc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 8juc

Go back to Fluorine Binding Sites List in 8juc
Fluorine binding site 1 out of 3 in the Identification of Small-Molecule Binding Sites of A Ubiquitin- Conjugating Enzyme-UBE2T Through Fragment-Based Screening


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Identification of Small-Molecule Binding Sites of A Ubiquitin- Conjugating Enzyme-UBE2T Through Fragment-Based Screening within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:46.8
occ:0.68
 F13 A:V23201 0.0 46.8 0.7
C12 A:V23201 1.4 40.9 0.7
F14 A:V23201 2.2 59.2 0.7
F15 A:V23201 2.2 46.4 0.7
C06 A:V23201 2.3 36.6 0.7
NH2 A:ARG9 3.1 67.4 1.0
N05 A:V23201 3.1 33.4 0.7
CD A:ARG9 3.2 53.3 1.0
N07 A:V23201 3.3 33.6 0.7
CG A:ARG9 3.5 36.3 1.0
CG A:GLU10 3.8 29.1 1.0
CZ A:ARG9 3.9 85.2 1.0
NE A:ARG9 4.0 73.4 1.0
CB A:ARG9 4.1 31.6 1.0
N A:GLU10 4.1 28.9 1.0
C04 A:V23201 4.2 27.8 0.7
C A:ARG9 4.3 28.5 1.0
N08 A:V23201 4.3 36.7 0.7
CA A:GLU10 4.3 24.7 1.0
O A:ARG9 4.5 25.0 1.0
O A:HOH386 4.6 44.3 1.0
CG A:MET13 4.6 33.4 1.0
CD A:GLU10 4.6 29.8 1.0
CB A:GLU10 4.7 24.7 1.0
NE A:ARG6 4.7 34.5 1.0
CD A:ARG6 4.8 31.7 1.0
CA A:ARG9 4.8 23.1 1.0
O A:ARG6 4.8 29.8 1.0
OE2 A:GLU10 4.9 33.1 1.0

Fluorine binding site 2 out of 3 in 8juc

Go back to Fluorine Binding Sites List in 8juc
Fluorine binding site 2 out of 3 in the Identification of Small-Molecule Binding Sites of A Ubiquitin- Conjugating Enzyme-UBE2T Through Fragment-Based Screening


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Identification of Small-Molecule Binding Sites of A Ubiquitin- Conjugating Enzyme-UBE2T Through Fragment-Based Screening within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:59.2
occ:0.68
 F14 A:V23201 0.0 59.2 0.7
C12 A:V23201 1.4 40.9 0.7
F13 A:V23201 2.2 46.8 0.7
F15 A:V23201 2.3 46.4 0.7
C06 A:V23201 2.4 36.6 0.7
N07 A:V23201 2.7 33.6 0.7
O A:HOH386 3.0 44.3 1.0
NH2 A:ARG9 3.6 67.4 1.0
N05 A:V23201 3.6 33.4 0.7
ND2 A:ASN103 4.1 31.2 1.0
N08 A:V23201 4.1 36.7 0.7
CD A:ARG9 4.4 53.3 1.0
C04 A:V23201 4.5 27.8 0.7
CZ A:ARG9 4.8 85.2 1.0
CG A:ASN103 4.9 28.3 1.0
CB A:ASN103 5.0 23.9 1.0

Fluorine binding site 3 out of 3 in 8juc

Go back to Fluorine Binding Sites List in 8juc
Fluorine binding site 3 out of 3 in the Identification of Small-Molecule Binding Sites of A Ubiquitin- Conjugating Enzyme-UBE2T Through Fragment-Based Screening


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Identification of Small-Molecule Binding Sites of A Ubiquitin- Conjugating Enzyme-UBE2T Through Fragment-Based Screening within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:46.4
occ:0.68
 F15 A:V23201 0.0 46.4 0.7
C12 A:V23201 1.4 40.9 0.7
F13 A:V23201 2.2 46.8 0.7
F14 A:V23201 2.3 59.2 0.7
C06 A:V23201 2.4 36.6 0.7
N05 A:V23201 3.0 33.4 0.7
O A:HOH386 3.0 44.3 1.0
CB A:ASN103 3.3 23.9 1.0
CG A:GLU10 3.4 29.1 1.0
CD A:GLU10 3.5 29.8 1.0
OE2 A:GLU10 3.5 33.1 1.0
NE A:ARG6 3.6 34.5 1.0
N07 A:V23201 3.6 33.6 0.7
ND2 A:ASN103 3.6 31.2 1.0
CG A:ASN103 3.8 28.3 1.0
NH2 A:ARG6 4.0 32.8 1.0
CZ A:ARG6 4.0 36.7 1.0
NH2 A:ARG9 4.0 67.4 1.0
OE1 A:GLU10 4.2 27.6 1.0
C04 A:V23201 4.2 27.8 0.7
CD A:ARG6 4.3 31.7 1.0
N08 A:V23201 4.5 36.7 0.7
CA A:ASN103 4.6 25.8 1.0
CB A:GLU10 4.7 24.7 1.0
O A:HOH339 4.8 30.3 1.0
O A:LEU102 4.8 32.1 1.0
OD1 A:ASN103 4.9 27.1 1.0
NH1 A:ARG6 4.9 32.8 1.0
CA A:GLU10 5.0 24.7 1.0

Reference:

Y.Y.Loh, J.Anantharajan, Q.Huang, W.Xu, J.Fulwood, H.Q.Ng, E.Y.Ng, C.Y.Gea, M.L.Choong, Q.W.Tan, X.Koh, W.H.Lim, K.Nacro, J.Cherian, N.Baburajendran, Z.Ke, C.Kang. Identification of Small-Molecule Binding Sites of A Ubiquitin-Conjugating Enzyme-UBE2T Through Fragment-Based Screening. Protein Sci. V. 33 E4904 2024.
ISSN: ESSN 1469-896X
PubMed: 38358126
DOI: 10.1002/PRO.4904
Page generated: Fri Aug 2 21:01:28 2024

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