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Fluorine in PDB 6yaa: Structure of the (Sr) CA2+-Atpase Bound to the Inhibitor Compound CAD204520 and Tnp-Atp

Enzymatic activity of Structure of the (Sr) CA2+-Atpase Bound to the Inhibitor Compound CAD204520 and Tnp-Atp

All present enzymatic activity of Structure of the (Sr) CA2+-Atpase Bound to the Inhibitor Compound CAD204520 and Tnp-Atp:
7.2.2.10;

Protein crystallography data

The structure of Structure of the (Sr) CA2+-Atpase Bound to the Inhibitor Compound CAD204520 and Tnp-Atp, PDB code: 6yaa was solved by S.Heit, M.Marchesini, A.Gherli, A.Montanaro, L.Patrizi, C.Sorrentino, L.Pagliaro, C.Rompietti, S.Kitara, C.E.Olesen, J.V.Moller, M.Savi, L.Bocchi, R.Vilella, F.Rizzi, M.Baglione, G.Rastelli, C.Loiacona, R.Lastarza, C.Mecucci, K.Stegmair, F.Aversa, D.Stilli, A.M.Lund Winther, P.Sportoletti, W.Dalby-Brown, G.Roti, M.Bublitz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 57.84 / 3.40
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 71.632, 71.632, 588.306, 90.00, 90.00, 90.00
R / Rfree (%) 22.8 / 25.5

Other elements in 6yaa:

The structure of Structure of the (Sr) CA2+-Atpase Bound to the Inhibitor Compound CAD204520 and Tnp-Atp also contains other interesting chemical elements:

Potassium (K) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of the (Sr) CA2+-Atpase Bound to the Inhibitor Compound CAD204520 and Tnp-Atp (pdb code 6yaa). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of the (Sr) CA2+-Atpase Bound to the Inhibitor Compound CAD204520 and Tnp-Atp, PDB code: 6yaa:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6yaa

Go back to Fluorine Binding Sites List in 6yaa
Fluorine binding site 1 out of 3 in the Structure of the (Sr) CA2+-Atpase Bound to the Inhibitor Compound CAD204520 and Tnp-Atp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the (Sr) CA2+-Atpase Bound to the Inhibitor Compound CAD204520 and Tnp-Atp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1002

b:0.3
occ:1.00
 F1 A:OHW1002 0.0 0.3 1.0
C20 A:OHW1002 1.3 0.3 1.0
F3 A:OHW1002 2.1 0.3 1.0
F2 A:OHW1002 2.1 0.3 1.0
O2 A:OHW1002 2.2 0.3 1.0
C19 A:OHW1002 3.5 0.3 1.0
CG2 A:ILE97 4.1 0.7 1.0
CB A:ASN101 4.1 0.6 1.0
C21 A:OHW1002 4.2 0.3 1.0
CG A:ASN101 4.3 0.2 1.0
O A:GLU309 4.4 99.7 1.0
CD2 A:LEU98 4.4 0.8 1.0
C18 A:OHW1002 4.5 0.3 1.0
CG2 A:VAL62 4.6 0.4 1.0
CD1 A:LEU65 4.6 0.2 1.0
ND2 A:ASN101 4.7 0.1 1.0
OD1 A:ASN101 4.7 0.7 1.0
O A:ILE97 4.9 0.2 1.0
CG A:PRO312 4.9 0.5 1.0
CB A:GLU309 5.0 0.0 1.0
CA A:GLU309 5.0 0.8 1.0

Fluorine binding site 2 out of 3 in 6yaa

Go back to Fluorine Binding Sites List in 6yaa
Fluorine binding site 2 out of 3 in the Structure of the (Sr) CA2+-Atpase Bound to the Inhibitor Compound CAD204520 and Tnp-Atp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the (Sr) CA2+-Atpase Bound to the Inhibitor Compound CAD204520 and Tnp-Atp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1002

b:0.3
occ:1.00
 F2 A:OHW1002 0.0 0.3 1.0
C20 A:OHW1002 1.3 0.3 1.0
F1 A:OHW1002 2.1 0.3 1.0
F3 A:OHW1002 2.1 0.3 1.0
O2 A:OHW1002 2.2 0.3 1.0
C19 A:OHW1002 3.0 0.3 1.0
C21 A:OHW1002 3.0 0.3 1.0
CG A:GLU309 3.3 0.7 1.0
CA A:GLU309 3.3 0.8 1.0
CB A:GLU309 3.4 0.0 1.0
CD1 A:LEU65 3.6 0.2 1.0
O A:GLU309 3.8 99.7 1.0
C A:GLU309 4.1 0.8 1.0
CG2 A:ILE307 4.2 93.2 1.0
C18 A:OHW1002 4.3 0.3 1.0
C22 A:OHW1002 4.3 0.3 1.0
N A:GLU309 4.5 0.1 1.0
O A:PRO308 4.6 0.5 1.0
CD A:GLU309 4.8 97.2 1.0
CG A:PRO312 4.9 0.5 1.0
C A:PRO308 4.9 0.7 1.0

Fluorine binding site 3 out of 3 in 6yaa

Go back to Fluorine Binding Sites List in 6yaa
Fluorine binding site 3 out of 3 in the Structure of the (Sr) CA2+-Atpase Bound to the Inhibitor Compound CAD204520 and Tnp-Atp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of the (Sr) CA2+-Atpase Bound to the Inhibitor Compound CAD204520 and Tnp-Atp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1002

b:0.3
occ:1.00
 F3 A:OHW1002 0.0 0.3 1.0
C20 A:OHW1002 1.3 0.3 1.0
F1 A:OHW1002 2.1 0.3 1.0
F2 A:OHW1002 2.1 0.3 1.0
O2 A:OHW1002 2.2 0.3 1.0
C19 A:OHW1002 2.7 0.3 1.0
C21 A:OHW1002 2.8 0.3 1.0
CG A:PRO312 3.0 0.5 1.0
O A:GLU309 3.4 99.7 1.0
CD A:PRO312 3.5 0.9 1.0
CB A:PRO312 3.8 0.3 1.0
C18 A:OHW1002 3.8 0.3 1.0
CA A:GLU309 4.0 0.8 1.0
C22 A:OHW1002 4.0 0.3 1.0
C A:GLU309 4.0 0.8 1.0
O A:PRO308 4.5 0.5 1.0
CB A:GLU309 4.6 0.0 1.0
C17 A:OHW1002 4.8 0.3 1.0
N A:PRO312 4.8 0.2 1.0
C23 A:OHW1002 4.9 0.3 1.0
ND2 A:ASN101 5.0 0.1 1.0

Reference:

M.Marchesini, A.Gherli, A.Montanaro, L.Patrizi, C.Sorrentino, L.Pagliaro, C.Rompietti, S.Kitara, S.Heit, C.E.Olesen, J.V.Moller, M.Savi, L.Bocchi, R.Vilella, F.Rizzi, M.Baglione, G.Rastelli, C.Loiacono, R.La Starza, C.Mecucci, K.Stegmaier, F.Aversa, D.Stilli, A.M.Lund Winther, P.Sportoletti, M.Bublitz, W.Dalby-Brown, G.Roti. Blockade of Oncogenic NOTCH1 with the Serca Inhibitor CAD204520 in T Cell Acute Lymphoblastic Leukemia. Cell Chem Biol 2020.
ISSN: ESSN 2451-9456
PubMed: 32386594
DOI: 10.1016/J.CHEMBIOL.2020.04.002
Page generated: Fri Aug 2 04:27:53 2024

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