Fluorine in PDB 8v8v: PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket Near H1047R (Compound 7).

Enzymatic activity of PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket Near H1047R (Compound 7).

All present enzymatic activity of PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket Near H1047R (Compound 7).:
2.7.1.137; 2.7.1.153; 2.7.11.1;

Protein crystallography data

The structure of PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket Near H1047R (Compound 7)., PDB code: 8v8v was solved by R.J.Gunn, J.D.Lawson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 73.77 / 2.61
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 84.172, 121.137, 163.902, 90, 92.04, 90
R / Rfree (%) 23.7 / 28.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket Near H1047R (Compound 7). (pdb code 8v8v). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket Near H1047R (Compound 7)., PDB code: 8v8v:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8v8v

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Fluorine binding site 1 out of 6 in the PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket Near H1047R (Compound 7).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket Near H1047R (Compound 7). within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1202

b:242.5
occ:1.00
 F2 A:1LT1202 0.0 242.5 1.0
C18 A:1LT1202 1.4 101.0 1.0
F1 A:1LT1202 2.2 121.2 1.0
F A:1LT1202 2.2 76.6 1.0
C15 A:1LT1202 2.5 85.5 1.0
C14 A:1LT1202 2.8 82.1 1.0
C13 A:1LT1202 2.9 89.2 1.0
C16 A:1LT1202 3.6 67.8 1.0
C17 A:1LT1202 3.6 91.6 1.0
C10 A:1LT1202 4.0 67.7 1.0
CD1 A:ILE800 4.1 55.5 1.0
N4 A:1LT1202 4.2 90.2 1.0
S A:1LT1202 4.2 59.5 1.0
CE A:MET772 4.4 75.4 1.0
C9 A:1LT1202 4.6 55.4 1.0
SD A:MET772 4.8 67.3 1.0
C11 A:1LT1202 5.0 74.3 1.0

Fluorine binding site 2 out of 6 in 8v8v

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Fluorine binding site 2 out of 6 in the PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket Near H1047R (Compound 7).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket Near H1047R (Compound 7). within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1202

b:76.6
occ:1.00
 F A:1LT1202 0.0 76.6 1.0
C18 A:1LT1202 1.3 101.0 1.0
F2 A:1LT1202 2.2 242.5 1.0
F1 A:1LT1202 2.2 121.2 1.0
C15 A:1LT1202 2.3 85.5 1.0
C16 A:1LT1202 2.5 67.8 1.0
C17 A:1LT1202 3.4 91.6 1.0
C13 A:1LT1202 3.5 89.2 1.0
CE A:LYS802 3.7 84.5 1.0
CG2 A:ILE800 3.8 48.7 1.0
C14 A:1LT1202 3.9 82.1 1.0
CD1 A:ILE800 4.3 55.5 1.0
SD A:MET772 4.3 67.3 1.0
NZ A:LYS802 4.3 86.9 1.0
CD A:LYS802 4.4 71.8 1.0
CG A:PRO778 4.4 66.6 1.0
CB A:PRO778 4.5 59.4 1.0
CE A:MET772 4.7 75.4 1.0
N4 A:1LT1202 4.7 90.2 1.0
CB A:ILE800 4.9 40.2 1.0
OG A:SER774 5.0 88.3 1.0

Fluorine binding site 3 out of 6 in 8v8v

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Fluorine binding site 3 out of 6 in the PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket Near H1047R (Compound 7).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket Near H1047R (Compound 7). within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1202

b:121.2
occ:1.00
 F1 A:1LT1202 0.0 121.2 1.0
C18 A:1LT1202 1.3 101.0 1.0
F2 A:1LT1202 2.2 242.5 1.0
F A:1LT1202 2.2 76.6 1.0
C15 A:1LT1202 2.4 85.5 1.0
C17 A:1LT1202 2.6 91.6 1.0
C16 A:1LT1202 3.4 67.8 1.0
C13 A:1LT1202 3.6 89.2 1.0
NZ A:LYS802 4.0 86.9 1.0
CE A:LYS802 4.1 84.5 1.0
C14 A:1LT1202 4.2 82.1 1.0
N4 A:1LT1202 4.5 90.2 1.0
OG A:SER774 4.6 88.3 1.0

Fluorine binding site 4 out of 6 in 8v8v

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Fluorine binding site 4 out of 6 in the PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket Near H1047R (Compound 7).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket Near H1047R (Compound 7). within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1202

b:109.1
occ:1.00
 F2 C:1LT1202 0.0 109.1 1.0
C18 C:1LT1202 1.4 66.8 1.0
F C:1LT1202 2.2 60.3 1.0
F1 C:1LT1202 2.2 88.4 1.0
C15 C:1LT1202 2.4 67.7 1.0
C17 C:1LT1202 2.7 66.7 1.0
C13 C:1LT1202 3.2 75.5 1.0
CG2 C:ILE800 3.3 47.2 1.0
C16 C:1LT1202 3.7 79.3 1.0
C14 C:1LT1202 3.7 63.8 1.0
CD1 C:ILE800 3.7 53.8 1.0
SD C:MET772 4.1 65.5 1.0
N4 C:1LT1202 4.1 78.5 1.0
CB C:ILE800 4.3 53.4 1.0
CE C:MET772 4.4 65.3 1.0
CB C:PRO778 4.5 52.0 1.0
CG1 C:ILE800 4.5 55.4 1.0
CG C:PRO778 4.6 57.4 1.0
CE C:LYS802 4.8 73.5 1.0
C10 C:1LT1202 4.9 51.1 1.0
CD1 C:ILE848 5.0 62.6 1.0

Fluorine binding site 5 out of 6 in 8v8v

Go back to Fluorine Binding Sites List in 8v8v
Fluorine binding site 5 out of 6 in the PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket Near H1047R (Compound 7).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket Near H1047R (Compound 7). within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1202

b:60.3
occ:1.00
 F C:1LT1202 0.0 60.3 1.0
C18 C:1LT1202 1.3 66.8 1.0
F1 C:1LT1202 2.2 88.4 1.0
F2 C:1LT1202 2.2 109.1 1.0
C15 C:1LT1202 2.4 67.7 1.0
C13 C:1LT1202 2.7 75.5 1.0
N4 C:1LT1202 2.8 78.5 1.0
CD1 C:ILE848 3.1 62.6 1.0
C16 C:1LT1202 3.3 79.3 1.0
C14 C:1LT1202 3.7 63.8 1.0
C17 C:1LT1202 3.7 66.7 1.0
C12 C:1LT1202 3.8 70.8 1.0
CG2 C:ILE800 4.2 47.2 1.0
CE C:LYS802 4.2 73.5 1.0
CD C:LYS802 4.2 56.0 1.0
CG1 C:ILE848 4.4 59.5 1.0
C10 C:1LT1202 4.5 51.1 1.0
C11 C:1LT1202 4.6 63.5 1.0
CB C:ILE848 4.7 51.0 1.0
NZ C:LYS802 4.7 68.0 1.0
CG2 C:ILE848 4.7 54.0 1.0
CD1 C:ILE800 4.9 53.8 1.0
CB C:ILE800 5.0 53.4 1.0

Fluorine binding site 6 out of 6 in 8v8v

Go back to Fluorine Binding Sites List in 8v8v
Fluorine binding site 6 out of 6 in the PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket Near H1047R (Compound 7).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket Near H1047R (Compound 7). within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1202

b:88.4
occ:1.00
 F1 C:1LT1202 0.0 88.4 1.0
C18 C:1LT1202 1.3 66.8 1.0
F C:1LT1202 2.2 60.3 1.0
F2 C:1LT1202 2.2 109.1 1.0
C15 C:1LT1202 2.4 67.7 1.0
C16 C:1LT1202 2.7 79.3 1.0
CE C:LYS802 3.0 73.5 1.0
C17 C:1LT1202 3.2 66.7 1.0
NZ C:LYS802 3.5 68.0 1.0
C13 C:1LT1202 3.6 75.5 1.0
CD C:LYS802 3.8 56.0 1.0
N4 C:1LT1202 4.1 78.5 1.0
CG C:LYS802 4.6 53.0 1.0
C14 C:1LT1202 4.7 63.8 1.0
CG C:PRO778 4.9 57.4 1.0
OG C:SER774 4.9 83.0 1.0
CB C:PRO778 5.0 52.0 1.0

Reference:

J.M.Ketcham, S.J.Harwood, R.Aranda, A.N.Aloiau, B.M.Bobek, D.M.Briere, A.C.Burns, K.C.Haatveit, A.Calinisan, J.Clarine, A.Elliott, L.D.Engstrom, R.J.Gunn, A.Ivetac, B.Jones, J.Kuehler, J.D.Lawson, N.Nguyen, C.Parker, K.E.Pearson, L.Rahbaek, B.Saechao, X.Wang, A.Waters, L.Waters, A.H.Watkins, P.Olson, C.R.Smith, J.G.Christensen, M.A.Marx. Discovery of Pyridopyrimidinones That Selectively Inhibit the H1047R PI3K Alpha Mutant Protein J.Med.Chem. 2024.
ISSN: ISSN 0022-2623
DOI: 10.1021/ACS.JMEDCHEM.4C00078
Page generated: Sat Aug 3 01:24:25 2024

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