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Fluorine in PDB 6m93: Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-1933 Ternary Complex

Protein crystallography data

The structure of Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-1933 Ternary Complex, PDB code: 6m93 was solved by K.R.Simonetta, M.C.Clifton, R.L.Walter, G.M.Ranieri, S.J.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.27 / 2.50
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 82.530, 82.530, 111.260, 90.00, 90.00, 120.00
R / Rfree (%) 21.4 / 23

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-1933 Ternary Complex (pdb code 6m93). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-1933 Ternary Complex, PDB code: 6m93:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6m93

Go back to Fluorine Binding Sites List in 6m93
Fluorine binding site 1 out of 3 in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-1933 Ternary Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-1933 Ternary Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:62.1
occ:0.78
F23 A:J8Y601 0.0 62.1 0.8
C22 A:J8Y601 1.3 60.6 0.8
F24 A:J8Y601 2.1 61.4 0.8
F25 A:J8Y601 2.1 61.2 0.8
C04 A:J8Y601 2.4 61.2 0.8
C05 A:J8Y601 2.9 59.8 0.8
O C:HIS36 3.0 80.7 1.0
ND2 A:ASN394 3.2 61.8 1.0
CD1 C:ILE35 3.3 57.1 1.0
CB C:ILE35 3.3 61.7 1.0
N03 A:J8Y601 3.5 64.2 0.8
N C:HIS36 3.5 72.1 1.0
C C:HIS36 3.5 80.2 1.0
CG1 C:ILE35 3.5 62.7 1.0
CA C:HIS36 4.0 78.5 1.0
C C:ILE35 4.0 72.4 1.0
CG A:ASN394 4.1 60.3 1.0
CA C:ILE35 4.2 67.9 1.0
N C:SER37 4.3 83.4 1.0
C06 A:J8Y601 4.3 61.7 0.8
CG2 C:ILE35 4.3 58.5 1.0
O A:ILE433 4.4 60.4 1.0
OD1 A:ASN394 4.5 59.8 1.0
CB A:ALA434 4.5 57.4 1.0
CA A:ALA434 4.5 60.6 1.0
CA C:SER37 4.7 86.9 1.0
C02 A:J8Y601 4.7 64.9 0.8
C A:ILE433 4.8 63.7 1.0
O C:ILE35 4.8 77.9 1.0
CD1 A:LEU472 4.9 58.9 1.0
N A:ALA434 4.9 62.7 1.0
CD1 C:LEU31 5.0 97.8 1.0

Fluorine binding site 2 out of 3 in 6m93

Go back to Fluorine Binding Sites List in 6m93
Fluorine binding site 2 out of 3 in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-1933 Ternary Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-1933 Ternary Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:61.4
occ:0.78
F24 A:J8Y601 0.0 61.4 0.8
C22 A:J8Y601 1.4 60.6 0.8
F25 A:J8Y601 2.1 61.2 0.8
F23 A:J8Y601 2.1 62.1 0.8
C04 A:J8Y601 2.4 61.2 0.8
N03 A:J8Y601 2.7 64.2 0.8
ND2 A:ASN394 2.7 61.8 1.0
O C:HIS36 2.8 80.7 1.0
O A:ILE433 3.4 60.4 1.0
CA A:GLY408 3.6 65.3 1.0
N A:ILE433 3.6 64.4 1.0
C A:GLY432 3.7 67.6 1.0
C05 A:J8Y601 3.7 59.8 0.8
CA A:GLY432 3.7 66.6 1.0
C C:HIS36 3.7 80.2 1.0
C A:ILE433 3.8 63.7 1.0
N A:GLY408 3.9 64.5 1.0
CG A:ASN394 4.0 60.3 1.0
C02 A:J8Y601 4.1 64.9 0.8
CA C:SER37 4.1 86.9 1.0
O A:GLY432 4.2 68.8 1.0
N C:SER37 4.3 83.4 1.0
CA A:ILE433 4.4 65.0 1.0
N A:ALA434 4.5 62.7 1.0
C A:SER407 4.5 63.1 1.0
O A:SER407 4.6 56.9 1.0
N C:HIS36 4.6 72.1 1.0
OD1 A:ASN394 4.7 59.8 1.0
O01 A:J8Y601 4.7 61.9 0.8
CA A:ALA434 4.7 60.6 1.0
N A:GLY432 4.8 67.9 1.0
CA C:HIS36 4.8 78.5 1.0
C A:GLY408 4.8 70.1 1.0
CB C:SER37 4.8 83.4 1.0
C06 A:J8Y601 4.8 61.7 0.8

Fluorine binding site 3 out of 3 in 6m93

Go back to Fluorine Binding Sites List in 6m93
Fluorine binding site 3 out of 3 in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-1933 Ternary Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-1933 Ternary Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:61.2
occ:0.78
F25 A:J8Y601 0.0 61.2 0.8
C22 A:J8Y601 1.3 60.6 0.8
F24 A:J8Y601 2.1 61.4 0.8
F23 A:J8Y601 2.1 62.1 0.8
C04 A:J8Y601 2.4 61.2 0.8
N03 A:J8Y601 3.1 64.2 0.8
N A:ALA434 3.3 62.7 1.0
C A:ILE433 3.3 63.7 1.0
C05 A:J8Y601 3.3 59.8 0.8
CB A:ALA434 3.4 57.4 1.0
CA A:ALA434 3.4 60.6 1.0
O A:ILE433 3.4 60.4 1.0
O A:GLY432 3.6 68.8 1.0
C A:GLY432 3.6 67.6 1.0
N A:ILE433 3.7 64.4 1.0
ND2 A:ASN394 3.9 61.8 1.0
CA A:ILE433 4.0 65.0 1.0
CD1 C:ILE35 4.1 57.1 1.0
CA A:GLY432 4.2 66.6 1.0
CB A:SER448 4.3 75.3 1.0
N A:SER448 4.3 71.4 1.0
CD1 A:LEU472 4.3 58.9 1.0
C02 A:J8Y601 4.4 64.9 0.8
O C:HIS36 4.5 80.7 1.0
C06 A:J8Y601 4.5 61.7 0.8
CB C:ILE35 4.8 61.7 1.0
CA A:SER448 4.8 73.3 1.0
C A:ALA434 4.9 61.9 1.0
CG1 C:ILE35 4.9 62.7 1.0
CG A:LEU472 4.9 58.6 1.0
CG A:ASN394 5.0 60.3 1.0

Reference:

K.R.Simonetta, J.Taygerly, K.Boyle, S.E.Basham, C.Padovani, Y.Lou, T.J.Cummins, S.L.Yung, S.K.Von Soly, F.Kayser, J.Kuriyan, M.Rape, M.Cardozo, M.A.Gallop, N.F.Bence, P.A.Barsanti, A.Saha. Prospective Discovery of Small Molecule Enhancers of An E3 Ligase-Substrate Interaction. Nat Commun V. 10 1402 2019.
ISSN: ESSN 2041-1723
PubMed: 30926793
DOI: 10.1038/S41467-019-09358-9
Page generated: Thu Aug 1 22:12:34 2024

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