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Fluorine in PDB 8par: Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405

Enzymatic activity of Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405

All present enzymatic activity of Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405, PDB code: 8par was solved by M.Schaefer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.95 / 2.00
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 76.723, 100.205, 39.497, 90, 90, 90
R / Rfree (%) 24 / 29.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405 (pdb code 8par). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405, PDB code: 8par:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in 8par

Go back to Fluorine Binding Sites List in 8par
Fluorine binding site 1 out of 5 in the Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405


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 Human MAP4K1 with An Inhibitor, Bay-405 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:51.7
occ:1.00
 F1 A:XON402 0.0 51.7 1.0
C4 A:XON402 1.3 50.2 1.0
C3 A:XON402 2.3 49.2 1.0
C5 A:XON402 2.4 47.4 1.0
O1 A:XON402 2.7 45.9 1.0
CB A:VAL31 3.3 49.8 1.0
CG2 A:VAL31 3.4 48.0 1.0
CG1 A:VAL31 3.4 48.8 1.0
O A:LEU23 3.6 47.9 1.0
C12 A:XON402 3.6 45.7 1.0
C6 A:XON402 3.6 47.8 1.0
C2 A:XON402 3.6 45.0 1.0
C A:LEU23 3.6 51.6 1.0
CA A:GLY24 3.7 51.1 1.0
CB A:LEU23 3.8 55.0 1.0
N A:GLY24 3.8 51.3 1.0
C13 A:XON402 3.9 45.6 1.0
CB A:TYR28 4.0 59.8 1.0
F5 A:XON402 4.1 54.9 1.0
C11 A:XON402 4.1 44.7 1.0
CA A:LEU23 4.4 53.5 1.0
CG A:TYR28 4.4 54.8 1.0
CD2 A:TYR28 4.6 53.6 1.0
CA A:VAL31 4.7 53.2 1.0
F2 A:XON402 4.7 44.8 1.0
O2 A:XON402 4.8 51.5 1.0
C1 A:XON402 4.8 44.1 1.0
N1 A:XON402 4.8 46.4 1.0

Fluorine binding site 2 out of 5 in 8par

Go back to Fluorine Binding Sites List in 8par
Fluorine binding site 2 out of 5 in the Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405


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 Human MAP4K1 with An Inhibitor, Bay-405 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:44.8
occ:1.00
 F2 A:XON402 0.0 44.8 1.0
C12 A:XON402 1.3 45.7 1.0
C11 A:XON402 2.3 44.7 1.0
C3 A:XON402 2.4 49.2 1.0
O1 A:XON402 2.8 45.9 1.0
C2 A:XON402 3.1 45.0 1.0
CD2 A:LEU144 3.1 39.4 1.0
C13 A:XON402 3.5 45.6 1.0
C4 A:XON402 3.6 50.2 1.0
C6 A:XON402 3.6 47.8 1.0
CE2 A:TYR28 3.7 50.5 1.0
C1 A:XON402 3.9 44.1 1.0
CD1 A:LEU144 3.9 40.6 1.0
C19 A:XON402 3.9 49.0 1.0
CA A:GLY97 4.1 40.2 1.0
CG A:LEU144 4.1 39.0 1.0
CD2 A:TYR28 4.1 53.6 1.0
C5 A:XON402 4.1 47.4 1.0
C A:GLY97 4.1 38.2 1.0
N A:SER98 4.2 36.3 1.0
CZ A:TYR28 4.4 50.4 1.0
C14 A:XON402 4.5 47.1 1.0
C17 A:XON402 4.5 46.0 1.0
OH A:TYR28 4.7 46.6 1.0
C18 A:XON402 4.7 50.4 1.0
F1 A:XON402 4.7 51.7 1.0
N1 A:XON402 4.7 46.4 1.0
O A:GLY97 4.7 40.1 1.0
C15 A:XON402 4.7 44.5 1.0
CB A:SER98 4.8 34.8 1.0
OD2 A:ASP101 4.8 36.0 1.0
CB A:LEU144 4.9 38.6 1.0
CA A:SER98 4.9 34.6 1.0
CG A:TYR28 5.0 54.8 1.0

Fluorine binding site 3 out of 5 in 8par

Go back to Fluorine Binding Sites List in 8par
Fluorine binding site 3 out of 5 in the Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405


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 Human MAP4K1 with An Inhibitor, Bay-405 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:64.0
occ:1.00
 F3 A:XON402 0.0 64.0 1.0
C21 A:XON402 1.3 55.6 1.0
F4 A:XON402 2.1 59.0 1.0
F5 A:XON402 2.1 54.9 1.0
C18 A:XON402 2.4 50.4 1.0
C19 A:XON402 2.8 49.0 1.0
C20 A:XON402 2.8 49.7 1.0
CD A:LYS46 3.5 66.1 1.0
C17 A:XON402 3.6 46.0 1.0
CE1 A:PHE156 3.7 106.3 1.0
CD1 A:PHE156 3.8 103.7 1.0
CB A:LYS46 4.1 63.7 1.0
CE A:MET91 4.2 68.5 1.0
CG2 A:VAL31 4.3 48.0 1.0
CG A:LYS46 4.4 66.6 1.0
O1 A:XON402 4.4 45.9 1.0
C16 A:XON402 4.5 43.6 1.0
C1 A:XON402 4.6 44.1 1.0
NZ A:LYS46 4.6 74.5 1.0
CE A:LYS46 4.7 70.6 1.0
O A:TYR28 4.8 64.5 1.0
CZ A:PHE156 5.0 106.6 1.0
C2 A:XON402 5.0 45.0 1.0

Fluorine binding site 4 out of 5 in 8par

Go back to Fluorine Binding Sites List in 8par
Fluorine binding site 4 out of 5 in the Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405


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 Human MAP4K1 with An Inhibitor, Bay-405 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:59.0
occ:1.00
 F4 A:XON402 0.0 59.0 1.0
C21 A:XON402 1.3 55.6 1.0
F3 A:XON402 2.1 64.0 1.0
F5 A:XON402 2.1 54.9 1.0
C18 A:XON402 2.3 50.4 1.0
CE A:MET91 2.8 68.5 1.0
C17 A:XON402 2.9 46.0 1.0
C20 A:XON402 3.2 49.7 1.0
C16 A:XON402 3.3 43.6 1.0
C19 A:XON402 3.6 49.0 1.0
CB A:LYS46 3.7 63.7 1.0
C1 A:XON402 3.9 44.1 1.0
SD A:MET91 4.0 70.1 1.0
N4 A:XON402 4.4 42.6 1.0
CD A:LYS46 4.4 66.1 1.0
CG A:LYS46 4.6 66.6 1.0
CB A:MET91 4.7 66.2 1.0
C15 A:XON402 4.7 44.5 1.0
CB A:ALA44 4.7 54.7 1.0
O1 A:XON402 4.7 45.9 1.0
N A:LYS46 4.7 61.1 1.0
C2 A:XON402 4.7 45.0 1.0
CA A:LYS46 4.7 63.9 1.0
CG1 A:VAL31 4.8 48.8 1.0
CG A:MET91 4.8 67.7 1.0
CG2 A:VAL31 4.8 48.0 1.0

Fluorine binding site 5 out of 5 in 8par

Go back to Fluorine Binding Sites List in 8par
Fluorine binding site 5 out of 5 in the Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405


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 Human MAP4K1 with An Inhibitor, Bay-405 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:54.9
occ:1.00
 F5 A:XON402 0.0 54.9 1.0
C21 A:XON402 1.3 55.6 1.0
F4 A:XON402 2.1 59.0 1.0
F3 A:XON402 2.1 64.0 1.0
C18 A:XON402 2.4 50.4 1.0
C17 A:XON402 2.8 46.0 1.0
O1 A:XON402 3.0 45.9 1.0
CG2 A:VAL31 3.2 48.0 1.0
C1 A:XON402 3.2 44.1 1.0
CG1 A:VAL31 3.2 48.8 1.0
C19 A:XON402 3.3 49.0 1.0
C2 A:XON402 3.4 45.0 1.0
C20 A:XON402 3.7 49.7 1.0
CB A:VAL31 3.8 49.8 1.0
C16 A:XON402 3.9 43.6 1.0
F1 A:XON402 4.1 51.7 1.0
C3 A:XON402 4.2 49.2 1.0
CB A:LYS46 4.2 63.7 1.0
C15 A:XON402 4.3 44.5 1.0
C13 A:XON402 4.5 45.6 1.0
C4 A:XON402 4.6 50.2 1.0
N4 A:XON402 4.7 42.6 1.0
CB A:ALA44 4.7 54.7 1.0
CD A:LYS46 4.7 66.1 1.0
CE A:MET91 4.9 68.5 1.0
CA A:LYS46 4.9 63.9 1.0

Reference:

J.Mowat, R.Carretero, G.Leder, N.Aiguabella Font, R.Neuhaus, S.Berndt, J.Guenther, A.Friberg, M.Schaefer, H.Briem, M.Raschke, H.Miyatake Ondozabal, B.Buchmann, U.Boemer, I.Hartung, R.Offringa. Identification and Optimization of Azaindole Based MAP4K1 Inhibitors and the Discovery of Bay-405 To Be Published.
Page generated: Wed Jul 16 06:26:56 2025

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