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Fluorine in PDB 5hl1: Crystal Structure of Glutaminase C in Complex with Inhibitor Cb-839

Enzymatic activity of Crystal Structure of Glutaminase C in Complex with Inhibitor Cb-839

All present enzymatic activity of Crystal Structure of Glutaminase C in Complex with Inhibitor Cb-839:
3.5.1.2;

Protein crystallography data

The structure of Crystal Structure of Glutaminase C in Complex with Inhibitor Cb-839, PDB code: 5hl1 was solved by Q.Huang, R.A.Cerione, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.48 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 98.530, 139.382, 177.959, 90.00, 90.00, 90.00
R / Rfree (%) 22.5 / 26.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Glutaminase C in Complex with Inhibitor Cb-839 (pdb code 5hl1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Glutaminase C in Complex with Inhibitor Cb-839, PDB code: 5hl1:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5hl1

Go back to Fluorine Binding Sites List in 5hl1
Fluorine binding site 1 out of 6 in the Crystal Structure of Glutaminase C in Complex with Inhibitor Cb-839


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 Glutaminase C in Complex with Inhibitor Cb-839 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:0.7
occ:1.00
 F35 A:63J601 0.0 0.7 1.0
C34 A:63J601 1.3 0.0 1.0
F37 A:63J601 2.1 0.4 1.0
F36 A:63J601 2.2 97.0 1.0
O33 A:63J601 2.4 0.3 1.0
C32 A:63J601 2.7 92.9 1.0
C31 A:63J601 2.8 0.6 1.0
NZ A:LYS320 2.9 92.2 1.0
OD1 D:ASP327 3.5 59.4 1.0
CE A:LYS320 3.8 87.8 1.0
NZ D:LYS398 3.9 62.1 1.0
C27 A:63J601 3.9 83.0 1.0
O38 A:63J601 3.9 72.4 1.0
C30 A:63J601 4.0 0.5 1.0
CG D:ASP327 4.3 61.9 1.0
OD2 D:ASP327 4.3 70.0 1.0
C26 A:63J601 4.6 67.4 1.0
C25 A:63J601 4.6 64.7 1.0
O D:GLU325 4.7 63.6 1.0
CD A:LYS320 4.7 73.6 1.0
C28 A:63J601 4.8 85.9 1.0
C29 A:63J601 4.9 91.8 1.0

Fluorine binding site 2 out of 6 in 5hl1

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Fluorine binding site 2 out of 6 in the Crystal Structure of Glutaminase C in Complex with Inhibitor Cb-839


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 Glutaminase C in Complex with Inhibitor Cb-839 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:97.0
occ:1.00
 F36 A:63J601 0.0 97.0 1.0
C34 A:63J601 1.3 0.0 1.0
F35 A:63J601 2.2 0.7 1.0
F37 A:63J601 2.2 0.4 1.0
O33 A:63J601 2.3 0.3 1.0
O D:GLU325 3.3 63.6 1.0
C31 A:63J601 3.4 0.6 1.0
OD1 D:ASP327 3.4 59.4 1.0
OD2 D:ASP327 3.5 70.0 1.0
C32 A:63J601 3.6 92.9 1.0
CG D:ASP327 3.7 61.9 1.0
C D:GLU325 4.4 55.1 1.0
C30 A:63J601 4.7 0.5 1.0
NZ D:LYS398 4.7 62.1 1.0
NZ A:LYS320 4.8 92.2 1.0
CB D:ASP327 4.8 49.9 1.0
N D:ASP327 4.8 44.6 1.0
C27 A:63J601 4.9 83.0 1.0

Fluorine binding site 3 out of 6 in 5hl1

Go back to Fluorine Binding Sites List in 5hl1
Fluorine binding site 3 out of 6 in the Crystal Structure of Glutaminase C in Complex with Inhibitor Cb-839


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 Glutaminase C in Complex with Inhibitor Cb-839 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:0.4
occ:1.00
 F37 A:63J601 0.0 0.4 1.0
C34 A:63J601 1.3 0.0 1.0
F35 A:63J601 2.1 0.7 1.0
F36 A:63J601 2.2 97.0 1.0
O33 A:63J601 2.3 0.3 1.0
C31 A:63J601 3.4 0.6 1.0
NZ A:LYS320 3.7 92.2 1.0
C32 A:63J601 4.1 92.9 1.0
C30 A:63J601 4.4 0.5 1.0
CE A:LYS320 4.7 87.8 1.0
OD2 D:ASP327 4.9 70.0 1.0
OD1 D:ASP327 5.0 59.4 1.0

Fluorine binding site 4 out of 6 in 5hl1

Go back to Fluorine Binding Sites List in 5hl1
Fluorine binding site 4 out of 6 in the Crystal Structure of Glutaminase C in Complex with Inhibitor Cb-839


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 Glutaminase C in Complex with Inhibitor Cb-839 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:0.5
occ:1.00
 F35 B:63J601 0.0 0.5 1.0
C34 B:63J601 1.3 0.8 1.0
F37 B:63J601 2.2 0.9 1.0
F36 B:63J601 2.2 0.7 1.0
O33 B:63J601 2.2 0.0 1.0
C31 B:63J601 2.8 0.4 1.0
O B:ARG317 2.9 91.0 1.0
NZ B:LYS320 2.9 91.3 1.0
CE B:LYS320 3.1 81.1 1.0
C32 B:63J601 3.4 0.8 1.0
NH2 D:ARG317 3.6 0.2 1.0
C30 B:63J601 3.7 0.2 1.0
C B:ARG317 4.0 89.8 1.0
CB B:ARG317 4.3 0.4 1.0
CA B:ARG317 4.3 93.5 1.0
CZ D:ARG317 4.5 0.6 1.0
NE D:ARG317 4.5 0.8 1.0
C27 B:63J601 4.5 88.0 1.0
CD B:LYS320 4.6 70.5 1.0
C29 B:63J601 4.8 0.6 1.0
CD B:ARG317 5.0 0.9 1.0

Fluorine binding site 5 out of 6 in 5hl1

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Fluorine binding site 5 out of 6 in the Crystal Structure of Glutaminase C in Complex with Inhibitor Cb-839


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 Glutaminase C in Complex with Inhibitor Cb-839 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:0.7
occ:1.00
 F36 B:63J601 0.0 0.7 1.0
C34 B:63J601 1.3 0.8 1.0
NZ B:LYS320 2.2 91.3 1.0
F37 B:63J601 2.2 0.9 1.0
F35 B:63J601 2.2 0.5 1.0
O33 B:63J601 2.3 0.0 1.0
C32 B:63J601 2.8 0.8 1.0
C31 B:63J601 2.9 0.4 1.0
CE B:LYS320 3.0 81.1 1.0
CD B:LYS320 4.0 70.5 1.0
O B:ARG317 4.2 91.0 1.0
C27 B:63J601 4.2 88.0 1.0
C30 B:63J601 4.2 0.2 1.0
NH2 D:ARG317 4.4 0.2 1.0
C26 B:63J601 4.9 71.1 1.0
NE D:ARG317 4.9 0.8 1.0
CA B:ARG317 5.0 93.5 1.0

Fluorine binding site 6 out of 6 in 5hl1

Go back to Fluorine Binding Sites List in 5hl1
Fluorine binding site 6 out of 6 in the Crystal Structure of Glutaminase C in Complex with Inhibitor Cb-839


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 Glutaminase C in Complex with Inhibitor Cb-839 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:0.9
occ:1.00
 F37 B:63J601 0.0 0.9 1.0
C34 B:63J601 1.3 0.8 1.0
F35 B:63J601 2.2 0.5 1.0
F36 B:63J601 2.2 0.7 1.0
O33 B:63J601 2.3 0.0 1.0
NH2 D:ARG317 2.7 0.2 1.0
CD B:ARG317 3.3 0.9 1.0
CB B:ARG317 3.5 0.4 1.0
O B:ARG317 3.6 91.0 1.0
NZ B:LYS320 3.6 91.3 1.0
C31 B:63J601 3.6 0.4 1.0
CA B:ARG317 3.7 93.5 1.0
CZ D:ARG317 3.7 0.6 1.0
CG B:ARG317 3.9 0.9 1.0
C B:ARG317 4.1 89.8 1.0
NE D:ARG317 4.1 0.8 1.0
C32 B:63J601 4.3 0.8 1.0
CE B:LYS320 4.5 81.1 1.0
C30 B:63J601 4.6 0.2 1.0
NE B:ARG317 4.6 0.8 1.0
OE2 A:GLU325 4.6 84.7 1.0
NH1 D:ARG317 4.6 0.8 1.0
NH1 B:ARG317 4.9 0.8 1.0
N B:ARG317 5.0 87.7 1.0

Reference:

Q.Huang, W.P.Katt, L.A.Mcdermott, R.A.Cerione. Crystal Structure of the Clinically Relevant Glutaminase Inhibitot Cb-839 in Complex with Glutaminase C To Be Published.
Page generated: Sun Dec 13 12:23:44 2020

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