Fluorine in PDB 8pau: Crystal Structure of MAP4K1 with A Smol Inhibitor

Enzymatic activity of Crystal Structure of MAP4K1 with A Smol Inhibitor

All present enzymatic activity of Crystal Structure of MAP4K1 with A Smol Inhibitor:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of MAP4K1 with A Smol Inhibitor, PDB code: 8pau was solved by A.Friberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.46 / 2.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.983, 99.904, 61.101, 90, 101.94, 90
R / Rfree (%) 21.7 / 27.2

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of MAP4K1 with A Smol Inhibitor (pdb code 8pau). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Crystal Structure of MAP4K1 with A Smol Inhibitor, PDB code: 8pau:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 8pau

Go back to Fluorine Binding Sites List in 8pau
Fluorine binding site 1 out of 12 in the Crystal Structure of MAP4K1 with A Smol Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of MAP4K1 with A Smol Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:64.5
occ:1.00
 F25 A:XOR1001 0.0 64.5 1.0
C24 A:XOR1001 1.4 67.9 1.0
F26 A:XOR1001 2.2 75.7 1.0
F27 A:XOR1001 2.4 64.1 1.0
C22 A:XOR1001 2.4 66.4 1.0
C23 A:XOR1001 3.2 61.7 1.0
C21 A:XOR1001 3.3 65.0 1.0
O14 A:XOR1001 3.3 58.7 1.0
CG2 A:VAL31 3.4 86.5 1.0
CG1 A:VAL31 3.5 84.6 1.0
C15 A:XOR1001 3.6 61.0 1.0
CB A:VAL31 4.1 86.5 1.0
C19 A:XOR1001 4.3 64.6 1.0
CD A:LYS46 4.3 94.0 1.0
SD A:MET91 4.3 78.8 1.0
N20 A:XOR1001 4.3 65.6 1.0
CB A:LYS46 4.4 91.0 1.0
C13 A:XOR1001 4.6 55.0 1.0
CE2 A:PHE156 4.6 125.2 1.0
CG A:LYS46 4.9 93.3 1.0
CZ A:PHE156 4.9 123.2 1.0
C16 A:XOR1001 5.0 61.4 1.0

Fluorine binding site 2 out of 12 in 8pau

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Fluorine binding site 2 out of 12 in the Crystal Structure of MAP4K1 with A Smol Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of MAP4K1 with A Smol Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:75.7
occ:1.00
 F26 A:XOR1001 0.0 75.7 1.0
C24 A:XOR1001 1.3 67.9 1.0
F25 A:XOR1001 2.2 64.5 1.0
F27 A:XOR1001 2.3 64.1 1.0
C22 A:XOR1001 2.3 66.4 1.0
O14 A:XOR1001 2.8 58.7 1.0
C23 A:XOR1001 3.0 61.7 1.0
C15 A:XOR1001 3.3 61.0 1.0
C21 A:XOR1001 3.5 65.0 1.0
F12 A:XOR1001 3.6 70.5 1.0
C13 A:XOR1001 3.7 55.0 1.0
CZ A:PHE156 3.9 123.2 1.0
C11 A:XOR1001 4.0 58.3 1.0
CD1 A:LEU144 4.0 63.6 1.0
CD1 A:TYR28 4.0 93.5 1.0
CE2 A:PHE156 4.1 125.2 1.0
C19 A:XOR1001 4.2 64.6 1.0
N20 A:XOR1001 4.4 65.6 1.0
CB A:ALA154 4.6 78.5 1.0
CE1 A:TYR28 4.6 92.7 1.0
C16 A:XOR1001 4.6 61.4 1.0
CG2 A:VAL31 4.8 86.5 1.0
C28 A:XOR1001 4.8 57.4 1.0
CG A:TYR28 4.8 95.7 1.0
CD2 A:LEU144 4.8 59.1 1.0
CE1 A:PHE156 4.9 121.8 1.0
CB A:TYR28 5.0 96.9 1.0

Fluorine binding site 3 out of 12 in 8pau

Go back to Fluorine Binding Sites List in 8pau
Fluorine binding site 3 out of 12 in the Crystal Structure of MAP4K1 with A Smol Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of MAP4K1 with A Smol Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:64.1
occ:1.00
 F27 A:XOR1001 0.0 64.1 1.0
C24 A:XOR1001 1.5 67.9 1.0
F26 A:XOR1001 2.3 75.7 1.0
F25 A:XOR1001 2.4 64.5 1.0
C22 A:XOR1001 2.4 66.4 1.0
C21 A:XOR1001 2.7 65.0 1.0
SD A:MET91 3.6 78.8 1.0
CE A:MET91 3.7 79.6 1.0
C23 A:XOR1001 3.8 61.7 1.0
N20 A:XOR1001 4.0 65.6 1.0
CB A:ALA154 4.0 78.5 1.0
CE2 A:PHE156 4.2 125.2 1.0
CZ A:PHE156 4.2 123.2 1.0
CD1 A:LEU144 4.4 63.6 1.0
C19 A:XOR1001 4.5 64.6 1.0
O14 A:XOR1001 4.7 58.7 1.0
C15 A:XOR1001 4.7 61.0 1.0
CD2 A:PHE156 4.9 127.4 1.0
CA A:ALA154 4.9 76.1 1.0
CE1 A:PHE156 4.9 121.8 1.0
O A:ASP155 5.0 114.5 1.0

Fluorine binding site 4 out of 12 in 8pau

Go back to Fluorine Binding Sites List in 8pau
Fluorine binding site 4 out of 12 in the Crystal Structure of MAP4K1 with A Smol Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of MAP4K1 with A Smol Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:62.1
occ:1.00
 F29 A:XOR1001 0.0 62.1 1.0
C28 A:XOR1001 1.3 57.4 1.0
C30 A:XOR1001 2.3 58.4 1.0
C13 A:XOR1001 2.3 55.0 1.0
O14 A:XOR1001 2.8 58.7 1.0
N A:GLY24 3.2 100.4 1.0
CB A:VAL31 3.2 86.5 1.0
CA A:GLY24 3.3 102.0 1.0
CB A:LEU23 3.3 93.0 1.0
C A:LEU23 3.3 98.6 1.0
CG2 A:VAL31 3.6 86.5 1.0
C11 A:XOR1001 3.6 58.3 1.0
C9 A:XOR1001 3.6 63.3 1.0
O A:LEU23 3.6 99.6 1.0
C15 A:XOR1001 3.8 61.0 1.0
CG1 A:VAL31 3.8 84.6 1.0
CA A:LEU23 4.0 97.1 1.0
C16 A:XOR1001 4.0 61.4 1.0
CB A:TYR28 4.0 96.9 1.0
C10 A:XOR1001 4.0 61.2 1.0
O A:VAL31 4.4 90.5 1.0
CA A:VAL31 4.4 89.0 1.0
CG A:TYR28 4.4 95.7 1.0
CG A:LEU23 4.5 91.8 1.0
C A:GLY24 4.6 105.8 1.0
CD1 A:LEU23 4.6 88.6 1.0
C A:VAL31 4.7 89.3 1.0
N A:VAL31 4.7 91.7 1.0
N8 A:XOR1001 4.7 68.5 1.0
O31 A:XOR1001 4.8 84.7 1.0
CD2 A:TYR28 4.8 96.5 1.0
F12 A:XOR1001 4.8 70.5 1.0
N A:LEU23 4.9 99.6 1.0
C23 A:XOR1001 4.9 61.7 1.0

Fluorine binding site 5 out of 12 in 8pau

Go back to Fluorine Binding Sites List in 8pau
Fluorine binding site 5 out of 12 in the Crystal Structure of MAP4K1 with A Smol Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of MAP4K1 with A Smol Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:70.5
occ:1.00
 F12 A:XOR1001 0.0 70.5 1.0
C11 A:XOR1001 1.5 58.3 1.0
C10 A:XOR1001 2.5 61.2 1.0
C13 A:XOR1001 2.5 55.0 1.0
O14 A:XOR1001 2.8 58.7 1.0
C15 A:XOR1001 3.0 61.0 1.0
CD2 A:LEU144 3.0 59.1 1.0
C16 A:XOR1001 3.4 61.4 1.0
CD1 A:LEU144 3.6 63.6 1.0
F26 A:XOR1001 3.6 75.7 1.0
C23 A:XOR1001 3.6 61.7 1.0
C28 A:XOR1001 3.7 57.4 1.0
C9 A:XOR1001 3.8 63.3 1.0
CG A:LEU144 3.9 59.8 1.0
CA A:GLY97 4.1 61.6 1.0
CE1 A:TYR28 4.2 92.7 1.0
C A:GLY97 4.2 59.4 1.0
C22 A:XOR1001 4.2 66.4 1.0
C30 A:XOR1001 4.2 58.4 1.0
N A:SER98 4.3 56.5 1.0
C17 A:XOR1001 4.3 62.6 1.0
CD1 A:TYR28 4.4 93.5 1.0
C19 A:XOR1001 4.4 64.6 1.0
C24 A:XOR1001 4.5 67.9 1.0
CZ A:TYR28 4.5 93.2 1.0
CB A:SER98 4.7 53.0 1.0
CB A:LEU144 4.7 59.5 1.0
N18 A:XOR1001 4.8 62.6 1.0
F29 A:XOR1001 4.8 62.1 1.0
O A:GLY97 4.8 58.8 1.0
N8 A:XOR1001 4.8 68.5 1.0
CA A:SER98 4.9 54.0 1.0
OH A:TYR28 5.0 91.2 1.0
CG A:TYR28 5.0 95.7 1.0

Fluorine binding site 6 out of 12 in 8pau

Go back to Fluorine Binding Sites List in 8pau
Fluorine binding site 6 out of 12 in the Crystal Structure of MAP4K1 with A Smol Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of MAP4K1 with A Smol Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:87.4
occ:1.00
 F4 A:XOR1001 0.0 87.4 1.0
C3 A:XOR1001 1.5 86.5 1.0
C32 A:XOR1001 2.4 85.6 1.0
C5 A:XOR1001 2.5 82.5 1.0
C2 A:XOR1001 2.5 87.4 1.0
O1 A:XOR1001 2.7 90.8 1.0
O31 A:XOR1001 3.6 84.7 1.0
N6 A:XOR1001 3.7 81.0 1.0
CA A:GLY25 3.9 111.6 1.0
N A:GLY26 4.1 113.3 1.0
C7 A:XOR1001 4.1 76.9 1.0
C A:GLY25 4.6 113.0 1.0
N A:GLY25 4.7 107.5 1.0

Fluorine binding site 7 out of 12 in 8pau

Go back to Fluorine Binding Sites List in 8pau
Fluorine binding site 7 out of 12 in the Crystal Structure of MAP4K1 with A Smol Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of MAP4K1 with A Smol Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:63.2
occ:1.00
 F25 B:XOR1001 0.0 63.2 1.0
C24 B:XOR1001 1.4 67.8 1.0
F26 B:XOR1001 2.2 73.6 1.0
F27 B:XOR1001 2.3 66.7 1.0
C22 B:XOR1001 2.4 67.7 1.0
C23 B:XOR1001 3.2 64.9 1.0
O14 B:XOR1001 3.3 70.2 1.0
C21 B:XOR1001 3.3 66.2 1.0
CG2 B:VAL31 3.5 90.0 1.0
CG1 B:VAL31 3.5 88.6 1.0
C15 B:XOR1001 3.6 66.9 1.0
CB B:VAL31 4.1 90.1 1.0
C19 B:XOR1001 4.3 67.2 1.0
N20 B:XOR1001 4.3 66.0 1.0
CD B:LYS46 4.3 93.8 1.0
SD B:MET91 4.4 81.6 1.0
CB B:LYS46 4.4 92.5 1.0
CE2 B:PHE156 4.5 136.9 1.0
C13 B:XOR1001 4.5 66.2 1.0
CZ B:PHE156 4.9 134.2 1.0
F29 B:XOR1001 4.9 65.3 1.0
CG B:LYS46 4.9 94.1 1.0
C16 B:XOR1001 5.0 66.9 1.0

Fluorine binding site 8 out of 12 in 8pau

Go back to Fluorine Binding Sites List in 8pau
Fluorine binding site 8 out of 12 in the Crystal Structure of MAP4K1 with A Smol Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of MAP4K1 with A Smol Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:73.6
occ:1.00
 F26 B:XOR1001 0.0 73.6 1.0
C24 B:XOR1001 1.3 67.8 1.0
F27 B:XOR1001 2.1 66.7 1.0
F25 B:XOR1001 2.2 63.2 1.0
C22 B:XOR1001 2.3 67.7 1.0
O14 B:XOR1001 2.7 70.2 1.0
C23 B:XOR1001 3.0 64.9 1.0
C15 B:XOR1001 3.2 66.9 1.0
C21 B:XOR1001 3.4 66.2 1.0
F12 B:XOR1001 3.7 72.3 1.0
C13 B:XOR1001 3.7 66.2 1.0
CZ B:PHE156 3.9 134.2 1.0
CD1 B:LEU144 3.9 61.3 1.0
C11 B:XOR1001 4.1 67.5 1.0
CE2 B:PHE156 4.1 136.9 1.0
CD1 B:TYR28 4.1 93.7 1.0
C19 B:XOR1001 4.2 67.2 1.0
N20 B:XOR1001 4.4 66.0 1.0
CB B:ALA154 4.5 79.7 1.0
C16 B:XOR1001 4.6 66.9 1.0
CE1 B:TYR28 4.7 92.5 1.0
CD2 B:LEU144 4.8 57.1 1.0
C28 B:XOR1001 4.8 65.2 1.0
CG2 B:VAL31 4.8 90.0 1.0
CE1 B:PHE156 4.9 130.8 1.0
CG B:LEU144 4.9 58.2 1.0
CG B:TYR28 5.0 96.1 1.0

Fluorine binding site 9 out of 12 in 8pau

Go back to Fluorine Binding Sites List in 8pau
Fluorine binding site 9 out of 12 in the Crystal Structure of MAP4K1 with A Smol Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of MAP4K1 with A Smol Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:66.7
occ:1.00
 F27 B:XOR1001 0.0 66.7 1.0
C24 B:XOR1001 1.4 67.8 1.0
F26 B:XOR1001 2.1 73.6 1.0
F25 B:XOR1001 2.3 63.2 1.0
C22 B:XOR1001 2.4 67.7 1.0
C21 B:XOR1001 2.7 66.2 1.0
SD B:MET91 3.7 81.6 1.0
C23 B:XOR1001 3.7 64.9 1.0
CE B:MET91 3.7 81.8 1.0
CB B:ALA154 4.0 79.7 1.0
N20 B:XOR1001 4.0 66.0 1.0
CE2 B:PHE156 4.1 136.9 1.0
CZ B:PHE156 4.2 134.2 1.0
CD1 B:LEU144 4.4 61.3 1.0
C19 B:XOR1001 4.5 67.2 1.0
O14 B:XOR1001 4.5 70.2 1.0
C15 B:XOR1001 4.6 66.9 1.0
CD2 B:PHE156 4.9 137.3 1.0
CA B:ALA154 4.9 78.1 1.0
CE1 B:PHE156 4.9 130.8 1.0

Fluorine binding site 10 out of 12 in 8pau

Go back to Fluorine Binding Sites List in 8pau
Fluorine binding site 10 out of 12 in the Crystal Structure of MAP4K1 with A Smol Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of MAP4K1 with A Smol Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:65.3
occ:1.00
 F29 B:XOR1001 0.0 65.3 1.0
C28 B:XOR1001 1.2 65.2 1.0
C13 B:XOR1001 2.2 66.2 1.0
C30 B:XOR1001 2.2 66.3 1.0
O14 B:XOR1001 2.7 70.2 1.0
CB B:VAL31 3.3 90.1 1.0
N B:GLY24 3.4 103.1 1.0
CB B:LEU23 3.4 96.7 1.0
CA B:GLY24 3.4 104.4 1.0
C11 B:XOR1001 3.5 67.5 1.0
C9 B:XOR1001 3.5 70.5 1.0
C B:LEU23 3.5 101.2 1.0
CG2 B:VAL31 3.5 90.0 1.0
C15 B:XOR1001 3.6 66.9 1.0
O B:LEU23 3.8 101.1 1.0
CG1 B:VAL31 3.8 88.6 1.0
C16 B:XOR1001 3.9 66.9 1.0
C10 B:XOR1001 3.9 69.4 1.0
CB B:TYR28 4.1 98.1 1.0
CA B:LEU23 4.1 100.2 1.0
CA B:VAL31 4.5 92.5 1.0
CG B:TYR28 4.5 96.1 1.0
O B:VAL31 4.5 93.9 1.0
CD1 B:LEU23 4.6 93.5 1.0
CG B:LEU23 4.6 96.0 1.0
N8 B:XOR1001 4.7 75.2 1.0
F12 B:XOR1001 4.7 72.3 1.0
C B:GLY24 4.7 107.9 1.0
C B:VAL31 4.8 93.2 1.0
C23 B:XOR1001 4.8 64.9 1.0
N B:VAL31 4.8 94.9 1.0
CD2 B:TYR28 4.9 96.3 1.0
O31 B:XOR1001 4.9 89.5 1.0
F25 B:XOR1001 4.9 63.2 1.0

Reference:

J.Mowat, R.Offringa. Identification and Optimization of Azaindole Based MAP4K1 Inhibitors and the Discovery of Bay-405 To Be Published.
Page generated: Fri Aug 2 21:53:58 2024

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